driftlet 0.11.4 → 0.13.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +50 -74
- package/docs/device.md +143 -9
- package/docs/kit.md +25 -2
- package/docs/numerics.md +8 -1
- package/docs/reliability.md +60 -3
- package/docs/statistics.md +10 -0
- package/llms.txt +572 -259
- package/package.json +1 -1
- package/src/channels.js +96 -0
- package/src/describe.js +4 -2
- package/src/device.js +108 -21
- package/src/index.js +6 -1
- package/src/kit.js +1 -0
- package/src/recorder.js +1 -1
- package/src/solution.js +28 -3
- package/src/solver.js +292 -67
- package/src/stack.js +6 -4
- package/src/types.js +2 -1
- package/types/channels.d.ts +50 -0
- package/types/kit.d.ts +1 -0
- package/types/recorder.d.ts +7 -3
- package/types/solver.d.ts +32 -5
- package/types/stack.d.ts +6 -5
- package/types/types.d.ts +5 -0
package/README.md
CHANGED
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@@ -8,21 +8,33 @@
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[](https://github.com/markblundeberg/driftlet/actions/workflows/test.yml)
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[](https://www.npmjs.com/package/driftlet)
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**driftlet
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interfacial reactions, heterointerfaces, metals and external circuits, in steady state, in time
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and as small-signal impedance. It's small enough to run in a web page: no dependencies,
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millisecond solves.
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**driftlet simulates charged species moving through one-dimensional devices**: semiconductor
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junctions and solar cells, electrochemical cells and batteries, double layers, membranes and
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nerves. It's a small JavaScript library with no dependencies, fast enough to solve live in a
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web page as you drag a slider.
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[Live demos](https://markblundeberg.github.io/driftlet/demos/) · [npm](https://www.npmjs.com/package/driftlet) ·
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[reading level diagrams](docs/visualization.md) · [device reference](docs/device.md) ·
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[agent guide](llms.txt)
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**One kind of physics.** Those look like different subjects, but underneath they're the same
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one. Each is a cast of species (electrons, holes, ions, neutral molecules) that drift and
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diffuse, each down its own electrochemical potential; their charge sets the electric field,
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reactions turn one into another, and at interfaces they pass from one material to the next or
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are stopped. A pn junction is electrons and holes in silicon. A silver electrode is Ag⁺ and NO₃⁻
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in water, with Ag⁺ trading places with the metal's electrons at its surface. A nerve is Na⁺ and
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K⁺ on either side of a membrane, crossing it through channels that open with voltage, and the
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impulse travels along the fibre on the current those same ions carry inside it. Even the levels
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each field draws are one quantity: a quasi-Fermi level, an electrode potential and a Nernst
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potential are each a species' electrochemical potential. driftlet solves that one problem, in
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steady state, in time and as small-signal impedance, so a new field is mostly a new cast, and
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the work that makes it reliable in one field makes it reliable in the others.
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**Built to be relied on.** A drift–diffusion solver that handles a textbook pn junction is a
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weekend's work; one that keeps working on the devices people actually build is not.
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weekend's work; one that keeps working on the devices people actually build is not. In real
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devices concentrations span 30 orders of magnitude and double layers are a millionth of the
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device's length, and there a plain Newton solver fails or, worse, quietly converges to a wrong
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answer. driftlet is tested two ways: every physics feature against an analytic result or an independent code, and
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thousands of randomly generated devices (junctions, MOS capacitors, solar cells, electrolyte
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cells, electrodes) put through cold solves, sweeps, transients and impedance, every result
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checked. A solve that fails reports it, with what went wrong where it can tell.
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```
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Or straight from a CDN in a page, pinned to a version:
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`https://cdn.jsdelivr.net/npm/driftlet@0.
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`https://cdn.jsdelivr.net/npm/driftlet@0.13.0/src/index.js` (and `src/kit.js`, `src/plot.js`).
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TypeScript declarations ship in the package. Writing a demo with an LLM agent? Point it at
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[`llms.txt`](llms.txt).
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@@ -141,25 +153,27 @@ them locally, serve the repository root (e.g. `python3 -m http.server`) and open
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| **Intercalation host**: cycling between cutoffs against the OCV | **Organic solar cell**: excitons diffusing to a donor/acceptor interface, against theory | **Perovskite hysteresis**: mobile ions and scan rate, against IonMonger |
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| [](https://markblundeberg.github.io/driftlet/demos/channel.html) | [](https://markblundeberg.github.io/driftlet/demos/cell.html) | [](https://markblundeberg.github.io/driftlet/demos/junction.html) |
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| **Charged nanochannel**: selectivity, overlapping Donnan layers and rectification, against Teorell–Meyer–Sievers | **Resting potential**: leaks and the Na⁺/K⁺ pump, against Mullins–Noda; the run-down to Donnan | **Liquid junctions**: a patch pipette's against Henderson, Planck and LJPcalc; a charged frit |
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| [](https://markblundeberg.github.io/driftlet/demos/axon.html) | [](https://markblundeberg.github.io/driftlet/demos/propagation.html) | [](https://markblundeberg.github.io/driftlet/demos/myelin.html) |
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| **Action potential**: Hodgkin and Huxley's gated channels, each ion's driving force through the spike, against the HH equations | **Propagation**: a spike travelling along an axon at HH's speed, out of the ions' drift; which ions carry it | **Myelin**: saltatory conduction, node to node, against a compartmental cable; a race with a bare axon |
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## Is it for your problem?
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The same equations go by different names in different fields. If your problem is one-dimensional
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(planar, or radial: spheres and cylinders, or any cross-section varying along x), it's probably here:
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| If you work on | you may call it | start from |
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| Semiconductor devices | drift–diffusion, van Roosbroeck, quasi-Fermi levels, Scharfetter–Gummel; pn, Schottky, MOS, heterojunctions
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| Solar cells | photogeneration, radiative and SRH recombination | [solar](https://markblundeberg.github.io/driftlet/demos/solar.html) [organic
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| Electrochemistry, corrosion | Nernst–Planck, concentration polarization, limiting current, Butler–Volmer, Warburg, cyclic voltammetry, salt bridges
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| Batteries, intercalation | OCV, insertion hosts, chemical diffusion | [insertion
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| Double layers, colloids | Poisson–Boltzmann, Gouy–Chapman–Stern, Debye screening, crowding (Bikerman) | [double-layer
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| Membranes,
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| Solid-state ionics | mixed ionic–electronic conduction, defect chemistry, mobile ions | [`statistics`](test/statistics.test.js)
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The tests are worked setups, each with its analytic check, so they double as recipes
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[validation table](#validation) lists them all.
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| If you work on | you may call it | start from |
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| Semiconductor devices | drift–diffusion, van Roosbroeck, quasi-Fermi levels, Scharfetter–Gummel; pn, Schottky, MOS, heterojunctions, thin-film transistors | the [first example](#a-semiconductor-junction); [pn](https://markblundeberg.github.io/driftlet/demos/pn.html), [MOS](https://markblundeberg.github.io/driftlet/demos/mos.html) and [transistor](https://markblundeberg.github.io/driftlet/demos/saturation.html#transistor) demos |
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| Solar cells | photogeneration, Beer–Lambert, radiative and SRH recombination, excitons, mobile ions | [solar](https://markblundeberg.github.io/driftlet/demos/solar.html), [organic](https://markblundeberg.github.io/driftlet/demos/organic.html) and [perovskite](https://markblundeberg.github.io/driftlet/demos/perovskite.html) demos |
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| Electrochemistry, corrosion | Nernst–Planck, concentration polarization, limiting current, Butler–Volmer, Warburg, cyclic voltammetry, salt bridges, liquid junctions, mixed potentials | the [second example](#an-electrochemical-cell); [cyclic voltammetry](https://markblundeberg.github.io/driftlet/demos/redox.html), [Daniell cell](https://markblundeberg.github.io/driftlet/demos/daniell.html), [limiting current](https://markblundeberg.github.io/driftlet/demos/saturation.html), [impedance](https://markblundeberg.github.io/driftlet/demos/impedance.html) and [liquid-junction](https://markblundeberg.github.io/driftlet/demos/junction.html) demos |
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| Batteries, intercalation | OCV, insertion hosts, chemical diffusion | [insertion](https://markblundeberg.github.io/driftlet/demos/insertion.html) demo |
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| Double layers, colloids | Poisson–Boltzmann, Gouy–Chapman–Stern, Debye screening, crowding (Bikerman) | [double-layer](https://markblundeberg.github.io/driftlet/demos/double-layer.html) demo |
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| Membranes, nanofluidics | Donnan, ion exchange, Teorell–Meyer–Sievers, charged nanochannels and pores | [membrane](https://markblundeberg.github.io/driftlet/demos/membrane.html) and [nanochannel](https://markblundeberg.github.io/driftlet/demos/channel.html) demos |
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| Solid-state ionics | mixed ionic–electronic conduction, defect chemistry, mobile ions | [`statistics`](test/statistics.test.js) and [`reactions`](test/reactions.test.js) tests |
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| Cell physiology, neuroscience | resting potential, Nernst, Goldman–Hodgkin–Katz, the Na⁺/K⁺ pump, patch pipettes, Hodgkin–Huxley, action potentials, the cable equation, myelin | [resting-potential](https://markblundeberg.github.io/driftlet/demos/cell.html), [action-potential](https://markblundeberg.github.io/driftlet/demos/axon.html), [propagation](https://markblundeberg.github.io/driftlet/demos/propagation.html) and [myelin](https://markblundeberg.github.io/driftlet/demos/myelin.html) demos |
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The tests are worked setups, each with its analytic check, so they double as recipes; the
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[validation table](docs/reliability.md#the-validation-table) lists them all.
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## How to think about it
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- The species voltage `V_i = μ̄_i / (z_i F)` and standard level `V°_i` are available as views,
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alongside redox levels: [reading level diagrams](docs/visualization.md) explains them.
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## What it does
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A device is a line of **regions** (each a **material** plus a length, fixed charge and
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initial composition), joined at **interfaces**, with a **contact** at each end. The contacts
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and any internal **ports** are its **terminals**, each held at a voltage or driven by a
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current.
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current. Within that:
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- any mix of charged and neutral species; per-material diffusivities and standard potentials;
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species absent from some materials;
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conductivity: Schottky and MOS gates as regions, electrodes with reactions at their faces,
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bipolar electrodes;
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- contacts as outside phases with known levels, joined by the same laws as internal faces:
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ohmic contacts, reversible electrodes, baths, pinned barriers, conductance links,
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ohmic contacts, reversible electrodes, baths, pinned barriers, conductance links, surface
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velocities (thermionic emission over a Schottky barrier, surface recombination), gates and
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Stern layers;
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- interfaces with explicit alignment, blocking, interface resistance, and Butler–Volmer
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reactions with participants on either side (electrode reactions, ion and electron transfer,
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mixed potentials), and a choice of electrostatic law (pinned, neutral, Helmholtz);
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- membranes as capacitive faces with ion permeabilities (Goldman–Hodgkin–Katz), pumps as
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reactions on them and voltage-gated channels with Hodgkin–Huxley kinetics; or spread along a
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region through a port, as an axon's wall;
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- bulk reactions with thermodynamically consistent mass action (recombination, water
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autoionisation, …);
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- imposed flow (advection) and current-free eddy mixing;
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## Validation
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Every physics feature
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| Gouy–Chapman double layer | analytic charge and full nonlinear profile | 2e-3 |
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| Debye screening (linear limit) | gate in series with `ε/λ_D` | 1e-3 |
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| Donnan potential | analytic partition, between floating layers and real baths | 1e-8 |
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| Heterointerfaces with unequal dipoles (A \| B \| A) | per-face analytic double-layer split | 3e-3 |
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| Floating island | Gauss's law; conserved amounts through gate sweeps | 1e-12 |
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| pn junction | exact built-in potential; depletion charge; short-diode J–V | 1e-12; 1%; 2e-3 |
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| Long pn diode with recombination | Shockley J–V incl. depletion recombination | 2e-3 |
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| Haynes–Shockley pulse | an injected hole packet's drift, spread and decay at the ambipolar μ*, D*, 1/τ*; nothing lost while it goes in | 2e-4; 1e-2; 2e-3 |
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| A packet laid down as a `c0` profile | the same rates from a Gaussian at t = 0: μ*E t, σ₀² + 2D*t, e^(−t/τ*) | 3e-4; 1e-2; 1e-3 |
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| Beer–Lambert photogeneration in an n⁺p cell | J_sc = qΦ∫αe^(−αx)η(x)dx with the emitter's, depletion layer's and base's collection, α from 1e3 to 1e7 /m on one coarse grid | 5e-4 (3e-3 in the emitter) |
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| Organic bilayer: excitons | J_sc from excitons diffusing to the donor/acceptor interface (Beer–Lambert, a blocking anode, the splitting reaction's finite velocity); V_oc from charge-transfer detailed balance | 5e-4; 1e-6 V |
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| SRH recombination | bulk: G = R_SRH(n, p) with n = N_D + p, midgap and shallow traps, low to high injection; at a face: zero in the dark, the law between the two edge nodes, every pair collected or recombined | 1e-6; 1e-9 |
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| Perovskite J–V hysteresis, against IonMonger | an independent code (finite elements, Octave): mobile iodide vacancies, interface SRH, scans from 1 mV/s to 1 kV/s — hysteresis index, P_max, V_oc, the whole loop (as current where it's gentle, as a voltage offset near V_oc, where it falls at up to 1100 mA/cm² per volt) | 1.5e-3; 0.05 mW/cm²; 2 mV; 0.03 mA/cm² and 1 mV (0.010 and 0.31 mV found) |
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| Illuminated long pn diode | `J_sc = qG(L_n + L_p + W)` from a cold start; superposition at low injection | 5e-3; 1e-2 |
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| Schottky barrier (metal region \| n-Si) | surface density from the alignment; depletion charge | 5e-3; 2% |
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| Charged pore or nanochannel (resolved Donnan layers at each mouth) | conductance against salt, down to its plateau, as Teorell–Meyer–Sievers in a long pore (short ones short by end layers ∝ 1/L); the zero-current voltage across a salt gradient; a symmetric pore's I–V odd, rectification with charge on one side or bipolar | 1%; 5e-3 to 1e-4; 1e-9 |
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| Cell membrane (a capacitive face with permeabilities) | GHK resting potential (neutral or resolved solutions) and current–voltage curve; the same as a resolved 5 nm lipid layer; charging at I/C; with the Na⁺/K⁺ pump in a closed cell, Mullins–Noda, the static head 3Δμ̄_Na − 2Δμ̄_K = ΔG_ATP, and Donnan with the pump off | 1e-5 V; 3e-3; 2e-5 V; 1%; 1e-9 |
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| Liquid junctions in mixtures | Henderson's formula against JPCalc's published values; driftlet's steady junction against Planck by shooting and the stationary Nernst–Planck codes LJPcalc and JLJP, a patch pipette's K-gluconate among them; a free-diffusion junction constant in time, between the two | 0.015 mV; 2e-4 and 0.02 mV; 5e-3 mV |
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| Liquid junction, open circuit | cell EMF 2t₊(RT/F) ln(c₁/c₂); Planck diffusion potential | 1e-4 |
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| Salt diffusion mode from a `c0` profile | c̄ + a·sin(πx/2L) decaying at π²D/4L², D = 2D₊D₋/(D₊ + D₋) | 2e-5 |
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| Concentration polarization | `i = i_lim tanh(V/4V_T)`, incl. galvanostatic and load modes | 2e-4 |
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| Butler–Volmer electrode | Nernst equilibrium; mixed kinetic/diffusion closed form | 5e-4 |
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| Redox couple between inert electrodes | Nernst level of Fe³⁺/Fe²⁺; the couple's total conserved at equilibrium and under current | 1e-9; 1e-10 |
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| Interface conductance and ion transfer | series 1/G; BV rate law at the interface state | 1e-4; 1e-8 |
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| Mass action | `c(H⁺)c(OH⁻) = K_w` from standard potentials; moiety conservation | 1e-9 |
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| Second law | free energy in through the terminals (Σ N μ̄ over every species) equals the dissipation, every term ≥ 0: a pn diode, an open-circuit junction running on chemical input alone, electrodes with a bipolar plate, a port and a contact behind conductances | 1e-10 |
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| Transients | RC charging of a gated island; water relaxation rate | 1%; 2e-3 |
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| Time integration | BE first order, BDF2 second order; adaptive error control | ratios 2, 4 |
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| Advection and eddy mixing | exact convection–diffusion profile; `D + D_mix`; junction EMF unchanged by mixing | 1e-12; 1e-12; 1e-5 |
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| Metal regions | ohmic; Schottky face and MOS gate equal their contact forms; Ag \| AgNO₃ \| Ag with metal electrodes; bipolar electrode at V/2 | 1e-12; 1e-9; 1e-9; 1e-9 |
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| Internal ports | transmission line σV tanh(L/λ)/λ (O(h²)); held level; MOS low-frequency C–V with a grounded channel, and without one the same equilibrium, and a gate step filling the inversion layer to it | 1e-4; 1e-9; 2e-3; 1e-6; 1e-3 |
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| Cross-sections (spherical, cylindrical, any A(x)) | steady diffusion to a sphere and a cylinder (exact on any grid); Cottrell with the spherical term; uptake by a sphere filling from its surface; Debye–Hückel around a charged sphere, potential and charge | 1e-10; 3e-4; 2e-4; 1e-3, 3e-4 |
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| A capacitance through a port | a thin-film transistor against the charge-sheet model (below threshold to saturation, second order); de Levie impedance; gate impedance against dQ/dV | 5e-4; 1e-3; 1e-6 |
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| Electrode surfaces (coverage) | Langmuir isotherm against potential; the charge to fill a surface; the active–passive curve, blocking exactly (1 − θ) | 1e-9; 1e-3; 1e-9 |
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| Electrodes spread through a port | transmission line with the reaction's linear kinetics as the conductance (O(h²)), rates along it; Wagner–Traud mixed potential of two Butler–Volmer couples, floating | 1e-4, 2e-3; 1e-6 V |
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| Impedance | Macdonald blocking-electrode spectrum, 100 Hz–1 GHz; finite-length Warburg (Ag \| AgNO₃ \| Ag); DC limit = differential resistance; a p⁺n⁺ junction without recombination, Re Y → dI/dV and C = dQ/dV; a redox electrode against a bath at its open circuit, Re Y → dI/dV | 3e-4; 3e-5; 1e-6; 1e-4, 1e-6; 1e-4 |
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| Conservation | per step, and against time-integrated contact fluxes | 1e-11 relative |
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| Strictly neutral limit (ε = 0) | Planck EMF; polarization with no overlimiting; Donnan at neutral faces | 1e-5; 1e-4; 1e-9 |
|
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279
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-
| Fermi–Dirac statistics | `𝓕_{±1/2}` vs quadrature; degenerate bulk; accumulation charge via `𝓕_{3/2}` | 1e-13; 1e-12; 1e-3 |
|
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280
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| Crowded double layer (lattice gas) | Kilic–Bazant–Ajdari charge, up to `ψ = 40 V_T`; custom function reproduces it | 5e-4; 1e-10 |
|
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| Non-ideal transport | steady flux −(D/L)ΔP of the grand potential (lattice exact, Redlich–Kister O(h²)) | 1e-12; 1e-4 |
|
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-
| Debye–Hückel | junction EMF 2t₊(RT/F) ln(a₁/a₂) with activities | 1e-6 |
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-
| Data library | ion μ° against the electrochemical series and `K_w`; D against limiting conductivities; band data against `n_i` | 10 mV; 0.5%; 15% |
|
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284
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-
| Intercalation host (OCV) | composition vs table and isotherm; chemical diffusion flux and relaxation rate | 1e-12; 1e-5; 1e-4 |
|
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|
+
Every physics feature lands with a test against an analytic result, or against an independent
|
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+
code where there isn't one: over 300 tests (`npm test`), from Shockley's diode equation and the
|
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258
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+
Gouy–Chapman double layer to Hodgkin and Huxley's conduction velocity, and against IonMonger,
|
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259
|
+
JPCalc, LJPcalc and JLJP. [How far to trust it](docs/reliability.md) lists every check with its
|
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260
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+
tolerance, alongside the random-device stress tests and the known limits.
|
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261
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## Performance
|
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package/docs/device.md
CHANGED
|
@@ -275,7 +275,76 @@ Na⁺/K⁺-ATPase between the outside (left) and the cytoplasm (right):
|
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together). Membrane potentials are $`\phi`$ differences between the two solutions, $`\phi_{\mathrm{in}} - \phi_{\mathrm{out}}`$,
|
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read from `sol.phi` (or a `'phi'` probe in a transient). A bath contact's terminal voltage is
|
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its reference species' level instead, what an electrode reversible to that species would read,
|
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-
so between two different solutions it differs from $`\Delta\phi`$ by that species' Nernst term
|
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278
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+
so between two different solutions it differs from $`\Delta\phi`$ by that species' Nernst term;
|
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a bath given no reference has its $`\phi`$ as its terminal voltage, and between two of those the
|
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+
terminals read $`\Delta\phi`$ itself.
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+
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+
### Voltage-gated channels
|
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+
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A permeability can be gated, as Hodgkin and Huxley's Na⁺ and K⁺ channels are: the face lists its
|
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+
`gates`, each a fraction $`x`$ in [0, 1] with first-order kinetics in the voltage across the face,
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+
$`V = \phi_{\mathrm{right}} - \phi_{\mathrm{left}}`$ at its two edge nodes,
|
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|
+
|
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+
```math
|
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+
\frac{dx}{dt} = \alpha(V)\,(1 - x) - \beta(V)\,x ,
|
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|
+
```
|
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|
+
|
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+
and a link names the gates that scale its $`P`$ (or a conductance link's $`G`$), with their exponents:
|
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+
$`P\,m^3 h`$ for `{ m: 3, h: 1 }`. (A membrane along a region instead, an axon's, is a
|
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+
[port](#a-membrane-through-a-window-gated-channels).)
|
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|
+
Each of $`\alpha`$ and $`\beta`$ is one of NeuroML's three standard forms, with `rate` in 1/s and `midpoint`
|
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+
and `scale` in volts:
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+
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298
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| `type` | rate |
|
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| --- | --- |
|
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+
| `'exp'` | $`\mathtt{rate}\; e^{(V - \mathtt{midpoint})/\mathtt{scale}}`$ |
|
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|
+
| `'sigmoid'` | $`\mathtt{rate} / (1 + e^{(\mathtt{midpoint} - V)/\mathtt{scale}})`$ |
|
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|
+
| `'expLinear'` | $`\mathtt{rate}\; y/(1 - e^{-y})`$, $`y = (V - \mathtt{midpoint})/\mathtt{scale}`$ |
|
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|
+
|
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304
|
+
With the outside on the left, $`V`$ is the membrane potential $`\phi_{\mathrm{in}} - \phi_{\mathrm{out}}`$. Hodgkin and
|
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305
|
+
Huxley's squid axon (at their 6.3 °C):
|
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306
|
+
|
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307
|
+
```js nocheck
|
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|
+
{
|
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+
phi: { type: 'capacitive', C: 0.01 },
|
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310
|
+
gates: {
|
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311
|
+
m: { alpha: { type: 'expLinear', rate: 1000, midpoint: -0.040, scale: 0.010 }, beta: { type: 'exp', rate: 4000, midpoint: -0.065, scale: -0.018 } },
|
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312
|
+
h: { alpha: { type: 'exp', rate: 70, midpoint: -0.065, scale: -0.020 }, beta: { type: 'sigmoid', rate: 1000, midpoint: -0.035, scale: 0.010 } },
|
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|
+
n: { alpha: { type: 'expLinear', rate: 100, midpoint: -0.055, scale: 0.010 }, beta: { type: 'exp', rate: 125, midpoint: -0.065, scale: -0.080 } },
|
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|
+
},
|
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|
+
species: {
|
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+
'Na+': { type: 'permeability', P: 1.16e-6, gates: { m: 3, h: 1 } },
|
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317
|
+
'K+': { type: 'permeability', P: 1.33e-6, gates: { n: 4 } },
|
|
318
|
+
'Cl-': { type: 'permeability', P: 6.4e-9 }, // the leak
|
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319
|
+
'A-': 'blocked',
|
|
320
|
+
},
|
|
321
|
+
}
|
|
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|
+
```
|
|
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|
+
|
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324
|
+
The gates scale permeabilities and nothing else: they hold no charge (the small gating current
|
|
325
|
+
of the channels' voltage sensors is left out, as Hodgkin and Huxley left it out), and each ion
|
|
326
|
+
still crosses by electrodiffusion down its own $`\bar\mu`$, so the dissipation stays positive whatever
|
|
327
|
+
they do. In steady state each gate is at $`\alpha/(\alpha + \beta)`$; each solution reports them as
|
|
328
|
+
`interfaces[f].gates` (`{ m, h, n }`) with the voltage they follow, `interfaces[f].V`.
|
|
329
|
+
|
|
330
|
+
Two things differ from the textbook equations. The currents are GHK's, which rectify: a channel's
|
|
331
|
+
conductance depends on the voltage, so a permeability matches a conductance $`g`$ at one voltage
|
|
332
|
+
only (above, the chord conductances at rest, −65 mV, for Hodgkin and Huxley's 120, 36 and 0.3
|
|
333
|
+
mS/cm²; matched at the reversal potentials instead, the rest depolarises itself and the axon
|
|
334
|
+
fires on its own). Their own linear channels are conductance links: $`G\,(V_{i,L} - V_{i,R})`$
|
|
335
|
+
toward +x is $`g\,(E_i - V)`$, with $`E_i`$ the Nernst potential at the edge concentrations, so
|
|
336
|
+
`{ type: 'conductance', G: 360, gates: { n: 4 } }` is their K⁺ channel exactly
|
|
337
|
+
(`hodgkinHuxley({ T, linear: true })` writes all three). Between two baths whose terminal
|
|
338
|
+
voltage is their $`\phi`$, a held step is their voltage clamp, and the K⁺ current at its end is
|
|
339
|
+
$`g_K n_\infty^4 (V - E_K)`$ to 2e-3. And a cell without a pump has no resting steady state: `solve()` finds its
|
|
340
|
+
Donnan equilibrium, every permeant ion level across the membrane, which the real cell reaches
|
|
341
|
+
only over hours. Start a transient from the concentrations given (it settles to rest within
|
|
342
|
+
milliseconds), or keep the gradients with the Na⁺/K⁺ pump on the same face. Started from the
|
|
343
|
+
same state, a squid axon's action potential follows the space-clamped Hodgkin–Huxley equations
|
|
344
|
+
with GHK currents to within 1 mV; and in small signals, with the membrane held at rest between
|
|
345
|
+
two baths, `impedance()` gives the gates' inductance that Cole measured (the impedance inductive
|
|
346
|
+
below ~50 Hz and resonant near 60 Hz), the linearised equations' to 5e-4
|
|
347
|
+
([`gates`](../test/gates.test.js) test).
|
|
279
348
|
|
|
280
349
|
### Faces next to a conductor
|
|
281
350
|
|
|
@@ -385,13 +454,22 @@ contacts: {
|
|
|
385
454
|
at $`V + \mathtt{offset}`$, $`J = G \cdot (V_{\mathrm{out}} - V_i)`$, G in S/m².
|
|
386
455
|
- `{ type: 'exchange', k, mu }` (neutral species):
|
|
387
456
|
$`N_{\mathrm{in}} = k \cdot (\mu_{\mathrm{out}} - \mu)/RT`$, k in mol/(m²·s).
|
|
457
|
+
- `{ type: 'velocity', v, offset }` (or `mu`, for a neutral species): a surface velocity,
|
|
458
|
+
$`N_{\mathrm{in}} = v\,(c_{\mathrm{eq}} - c)`$ with v in m/s and $`c_{\mathrm{eq}}`$ the end node's
|
|
459
|
+
concentration in equilibrium with the outside level, i.e.
|
|
460
|
+
$`v\,c\,(e^{(\bar\mu_{\mathrm{out}} - \bar\mu)/RT} - 1)`$, which keeps the flux's sign that of the
|
|
461
|
+
level difference whatever the statistics. It lies between `'blocked'` (v → 0) and
|
|
462
|
+
`'equilibrium'` (v → ∞): a contact's surface recombination velocity, or thermionic emission
|
|
463
|
+
over a Schottky barrier (below).
|
|
388
464
|
- `'blocked'`: no flux.
|
|
389
465
|
|
|
390
466
|
**`bath`** (instead of `species` and `phi`): the outside phase is a neutral composition `c`
|
|
391
467
|
held in place by a charged `reference` species (as for a reversible reference electrode, e.g.
|
|
392
468
|
Cl⁻ for Ag/AgCl), which is the terminal. Every bath species is in equilibrium at the level its
|
|
393
469
|
composition implies, and the $`\phi`$ law is `'bulk'`. An optional `offset` places the reference
|
|
394
|
-
species relative to V.
|
|
470
|
+
species relative to V. Without a `reference`, V is the bath's own $`\phi`$: an ideal salt bridge
|
|
471
|
+
(no junction potential), the convention by which membrane potentials are $`\phi`$ differences.
|
|
472
|
+
Between two such baths, a held $`V_{\mathrm{right}} - V_{\mathrm{left}}`$ is a voltage clamp.
|
|
395
473
|
|
|
396
474
|
**`phi`**, required whenever any species or reaction connects at the contact (default
|
|
397
475
|
`'neutral'`):
|
|
@@ -409,6 +487,18 @@ species relative to V.
|
|
|
409
487
|
means. For example, a Schottky barrier $`\phi_B`$ on n-type material with
|
|
410
488
|
$`\mu^\circ_{\mathrm{e}^-} = 0`$ is `zeroCharge: φ_B`.
|
|
411
489
|
|
|
490
|
+
A Schottky contact is that pinned barrier with its carriers passing at their emission velocities:
|
|
491
|
+
`{ V, terminal: 'e-', species: { 'e-': { type: 'velocity', v }, 'h+': { type: 'velocity', v: vp, offset: 0 } }, phi: 'pinned', zeroCharge: φ_B }`,
|
|
492
|
+
with Bethe's thermionic-emission velocity $`v = A^* T^2/(F N_c)`$ ($`N_c`$ in mol/m³, the data
|
|
493
|
+
library's `cRef` for e⁻; about $`2 \times 10^4`$ m/s in n-Si with $`A^*`$ = 112 A/(cm²K²)). The
|
|
494
|
+
forward current is then thermionic emission's, $`J = A^* T^2 e^{-\phi_B/V_T}(e^{V/V_T} - 1)`$,
|
|
495
|
+
lowered where the drift–diffusion through the depletion region can't keep up (Crowell and Sze's
|
|
496
|
+
combination): 4–6% short of it for a 0.85 eV barrier on 1e16 cm⁻³ n-Si from 0.1 to 0.4 V
|
|
497
|
+
([`contacts`](../test/contacts.test.js) test). With `'equilibrium'` links instead (an infinite
|
|
498
|
+
velocity) the barrier passes whatever the semiconductor brings to it, which is the diffusion
|
|
499
|
+
theory of the Schottky diode: there, 17 to 27 times more current. Neither has image-force
|
|
500
|
+
lowering or tunnelling.
|
|
501
|
+
|
|
412
502
|
Like every alignment, `zeroCharge` is a property of that interface. To estimate it from vacuum
|
|
413
503
|
levels, `vacuumZeroCharge(def, W, inside)` from `driftlet/kit` takes the work function W of the
|
|
414
504
|
conductor at the terminal voltage and the inside material's anchor and offset (see the
|
|
@@ -432,6 +522,7 @@ any combination:
|
|
|
432
522
|
| `reactions`, `area` | an [electrode spread through the window](#electrodes-spread-through-a-window) | a thin film on a metal, a crevice, a porous electrode |
|
|
433
523
|
| `surface` | [species on that electrode's sites](#an-electrodes-surface-adsorbates-and-passive-films) | adsorbates, a passive film |
|
|
434
524
|
| `capacitance`, `area` | [charge held across a capacitance](#a-capacitance-through-a-window) | a gate along a channel, a double layer |
|
|
525
|
+
| `gates` | [voltage-gated channels](#a-membrane-through-a-window-gated-channels) on its conductance links | an axon's membrane along it |
|
|
435
526
|
|
|
436
527
|
```js nocheck
|
|
437
528
|
ports: [{
|
|
@@ -618,6 +709,44 @@ below threshold through saturation (second order in the grid); a porous electrod
|
|
|
618
709
|
impedance $`\sqrt{r/y}\coth(L\sqrt{ry})`$, the double layer in series with the ions' chemical
|
|
619
710
|
capacitance; and the gate's low-frequency impedance against $`dQ/dV_G`$ from steady states.
|
|
620
711
|
|
|
712
|
+
### A membrane through a window: gated channels
|
|
713
|
+
|
|
714
|
+
A port with a capacitance can carry [gates](#voltage-gated-channels), as a face can: at each node of
|
|
715
|
+
its window, each gate is a fraction open with Hodgkin–Huxley kinetics in the voltage across the
|
|
716
|
+
port's capacitance there, $`V_m = \phi - (V - \mathtt{zeroCharge})`$, and its conductance links name
|
|
717
|
+
the gates that scale them (`G × m³h`). That's a membrane all along a region, between it and an
|
|
718
|
+
outside held by the port: an axon's, with x running along the axon. Per volume of axoplasm, a
|
|
719
|
+
cylinder of radius a has $`2/a`$ of membrane (`area`). Give the port the outside's composition as a
|
|
720
|
+
`bath`: its V is then the outside's $`\phi`$ (held at 0, with `zeroCharge: 0`), and each linked ion's
|
|
721
|
+
level there follows from the composition, $`(\mu^\circ + RT\ln(c_{out}/c_{\mathrm{ref}}))/(zF)`$ against
|
|
722
|
+
it, as an `offset` would give it. (Only the linked ions' levels are taken, so the bath needn't list
|
|
723
|
+
or balance the rest.) A conductance link's current is then $`G\,(V_{i,out} - V_i)`$, which is
|
|
724
|
+
$`g\,a_m (E_i - V_m)`$: Hodgkin and Huxley's linear channel, with $`E_i`$ the Nernst potential at the
|
|
725
|
+
inside's concentration there. The kit's `hodgkinHuxley({ T, area })` writes their links so:
|
|
726
|
+
|
|
727
|
+
```js nocheck
|
|
728
|
+
const hh = hodgkinHuxley({ T, area: 2 / 238e-6 }); // a squid giant axon, radius 238 µm
|
|
729
|
+
ports: [{
|
|
730
|
+
name: 'membrane', region: 'axon', V: 0, area: 2 / 238e-6,
|
|
731
|
+
capacitance: { C: 0.01, zeroCharge: 0 },
|
|
732
|
+
bath: { c: { 'Na+': 367, 'K+': 18.6, 'Cl-': 459 } }, // sea water, as far as the channels go
|
|
733
|
+
gates: hh.gates,
|
|
734
|
+
species: hh.species, // Na⁺ (G × m³h), K⁺ (G × n⁴), and the leak (Cl⁻), G = g × area
|
|
735
|
+
}]
|
|
736
|
+
```
|
|
737
|
+
|
|
738
|
+
With the axoplasm strictly neutral and the outside held (no resistance outside), the ions'
|
|
739
|
+
drift along x and the membrane's charging are cable theory, without its being put in: a squid
|
|
740
|
+
axon's action potential propagates at Hodgkin and Huxley's speed, 18.73 m/s for their 18.5 °C
|
|
741
|
+
axon (they computed 18.8 by hand), the cable equation's own to 2e-3
|
|
742
|
+
([`cable`](../test/cable.test.js) test). A myelinated axon is regions of one axoplasm, each node
|
|
743
|
+
of Ranvier and each internode its own, with a port each: the nodes' gated, the internodes' a small
|
|
744
|
+
capacitance (myelin) and nothing else. The grid refines at every node's faces, and the spike jumps
|
|
745
|
+
node to node, arriving at each within 1 µs of a compartmental cable's prediction (the same test).
|
|
746
|
+
Each solution's `ports[k]` reports the gates at each node of the window, `gates[name][j]`,
|
|
747
|
+
and the voltage they follow, `Vm[j]`. A gated window can't overlap another port's gated or
|
|
748
|
+
surfaced one.
|
|
749
|
+
|
|
621
750
|
### What a solution reports
|
|
622
751
|
|
|
623
752
|
Each solution's `ports[k]`, as the port has them:
|
|
@@ -630,6 +759,7 @@ Each solution's `ports[k]`, as the port has them:
|
|
|
630
759
|
| `rates[q][j]` | reaction q's forward rate at node j, mol/(m²·s) of electrode (reaction first, then node) |
|
|
631
760
|
| `coverage[name][j]`, `bare[j]` | with a surface: each species' coverage θ, and the bare fraction θ₀ to full precision |
|
|
632
761
|
| `sigma[j]`, `charge` | with a capacitance: σ per area of electrode (C/m²), and the total the port's side holds |
|
|
762
|
+
| `gates[name][j]`, `Vm[j]` | with gates: each gate's fraction open, and the voltage across the capacitance that they follow (V) |
|
|
633
763
|
|
|
634
764
|
The arrays are typed (`Float64Array`), so `Array.from` them before mapping to anything but
|
|
635
765
|
numbers. The kit's [`polarization()`](kit.md#polarization-curves-an-evans-diagram) gives each reaction's rate at a spot of the
|
|
@@ -739,12 +869,14 @@ const now = dev.solution(); // snapshot of the current state
|
|
|
739
869
|
- `solve()` finds the steady state from the current state without advancing time. If every
|
|
740
870
|
species is fed by a contact, it solves the steady equations directly. Otherwise conserved
|
|
741
871
|
amounts (blocked species, reactive moieties) are kept exactly. If a direct solve fails at a
|
|
742
|
-
bias
|
|
743
|
-
|
|
744
|
-
rates up from nearly nothing. A terminal driven by a current (open circuit,
|
|
745
|
-
voltage instead, the voltage marched until the current crosses its target,
|
|
746
|
-
there. If 20 V either way brings no crossing (a current beyond the limiting
|
|
747
|
-
|
|
872
|
+
bias, it ramps the contacts' voltages from where they were last solved (the left one first,
|
|
873
|
+
where it moved), or from level terminals on a cold start; with generation reactions (below),
|
|
874
|
+
it ramps their rates up from nearly nothing. A terminal driven by a current (open circuit,
|
|
875
|
+
say) is held at a voltage instead, the voltage marched until the current crosses its target,
|
|
876
|
+
and floated from there. If 20 V either way brings no crossing (a current beyond the limiting
|
|
877
|
+
one, or a device that only stores what comes in, which has no steady state at a current), the
|
|
878
|
+
solve fails with a warning giving the range of currents the held voltages passed. A solve that
|
|
879
|
+
fails reports the state it failed in, then leaves the device as it was before it.
|
|
748
880
|
- `step(dt, { method })` advances the transient by dt seconds, halving internally where Newton
|
|
749
881
|
needs it. `method` is `'be'` (backward Euler, the default) or `'bdf2'`.
|
|
750
882
|
- `advance(tEnd, opts)` integrates adaptively to `tEnd` with variable-step BDF2, controlling
|
|
@@ -762,7 +894,9 @@ const now = dev.solution(); // snapshot of the current state
|
|
|
762
894
|
`probes: [{ x, species, quantity, region }]` the trace also reads inside the device,
|
|
763
895
|
as `trace.probes[k]` beside `trace.t`: a species' concentration (`quantity: 'c'`, the default,
|
|
764
896
|
mol/m³) or species voltage (`'V'`), or $`\phi`$ itself (`'phi'`, no species), linearly between the
|
|
765
|
-
nodes around `x` (at an interface, `region` picks the side). That's what a detector at `x` sees.
|
|
897
|
+
nodes around `x` (at an interface, `region` picks the side). That's what a detector at `x` sees.
|
|
898
|
+
At a face, `{ interface: f, species }` reads a species' flux through it (mol/(m²·s), toward +x,
|
|
899
|
+
as `interfaces[f].N`), and `{ interface: f, gate }` a gate's fraction open. Probes read at accepted steps, which grow
|
|
766
900
|
as a transient slows, so give `dtMax` to resolve a signal in time.
|
|
767
901
|
- `impedance(frequencies, { terminal, profiles })` solves the steady state, then linearises about
|
|
768
902
|
it: $`Z(f) = \delta V/\delta I`$ in Ω·m² at one terminal (`'right'` by default), with I into the
|
package/docs/kit.md
CHANGED
|
@@ -57,8 +57,12 @@ console.log(`I = ${sol.current.toFixed(1)} A/m²`);
|
|
|
57
57
|
- **Contacts** are the first and last items. `ohmic(drive, carriers)` holds each carrier in
|
|
58
58
|
equilibrium with a metal at the terminal voltage (default `['e-', 'h+']`, an
|
|
59
59
|
infinite-recombination contact; `['e-']` alone is selective, and is the current collector on
|
|
60
|
-
a metal region). `bath(c, reference, drive, { offset })` is a bath
|
|
61
|
-
|
|
60
|
+
a metal region). `bath(c, reference, drive, { offset })` is a bath whose terminal voltage is
|
|
61
|
+
the level of its `reference` species, as an electrode reversible to it would read (`offset`
|
|
62
|
+
places that species relative to the terminal voltage, e.g. to read a solution's potentials
|
|
63
|
+
against SHE). `bath(c, drive)`, without a reference, is a bath whose terminal voltage is its
|
|
64
|
+
φ: an ideal salt bridge, the convention of membrane potentials, so that between two such baths
|
|
65
|
+
V_right − V_left is the φ difference a voltage clamp sets. A drive is a voltage, a waveform, or
|
|
62
66
|
`{ V }`, `{ I }`, `{ V, R }`.
|
|
63
67
|
- **`library`** takes pieces with `species` and `materials`, merged with any given directly
|
|
64
68
|
(`combine()` does the merging on its own). A species or material given twice must be given
|
|
@@ -142,6 +146,25 @@ Concentrations are held, so these are the curves of that instant (for a mixed po
|
|
|
142
146
|
kinetic picture). Away from the actual level the composition beside the electrode would change,
|
|
143
147
|
which is the transport the full solve accounts for.
|
|
144
148
|
|
|
149
|
+
## Channels
|
|
150
|
+
|
|
151
|
+
**`hodgkinHuxley({ inside, outside, T, g, leak, leakZ, at, names, linear, area })`**: Hodgkin and Huxley's
|
|
152
|
+
squid-axon channels for a [membrane face](device.md#voltage-gated-channels) with the outside on its
|
|
153
|
+
left: `{ gates, species }`, the face's `gates` (m, h and n, their 1952 rates at 6.3 °C scaled to
|
|
154
|
+
`T` by Q₁₀ = 3) and links for Na⁺ (P·m³h), K⁺ (P·n⁴) and the leak (one ion, `leak`, of charge
|
|
155
|
+
`leakZ`: Cl⁻ by default). The currents are GHK's, which rectify, so each permeability is the one
|
|
156
|
+
whose chord conductance at `at` (−65 mV) is HH's `g` (120, 36 and 0.3 mS/cm²) at the
|
|
157
|
+
concentrations given. Spread it into the face beside its $`\phi`$ law, adding the other species'
|
|
158
|
+
links: `{ phi: { type: 'capacitive', C: 0.01 }, gates: hh.gates, species: { ...hh.species, 'A-': 'blocked' } }`.
|
|
159
|
+
With `linear: true` (and no concentrations) the face gets HH's own linear channels instead:
|
|
160
|
+
conductance links, `G` = g, gated the same, whose currents are g(V − E) with E each ion's Nernst
|
|
161
|
+
level at the concentrations either side; between two `bath`s without a reference species, that's
|
|
162
|
+
their voltage clamp. For a [membrane port](device.md#a-membrane-through-a-window-gated-channels) along a region (an axon
|
|
163
|
+
along x), give `area`, the membrane per volume (2/a for radius a), in place of `inside`, `outside`
|
|
164
|
+
and `at`: the links are then their linear conductances, `G` = g × area, gated the same, each ion's
|
|
165
|
+
reversal potential following from the port's `bath` and the concentrations inside.
|
|
166
|
+
`ghkCurrent(z, inside, outside, V, T)` is the GHK current (outward, A/m²) at unit permeability.
|
|
167
|
+
|
|
145
168
|
## Sources
|
|
146
169
|
|
|
147
170
|
Helpers that write sources as plain data:
|
package/docs/numerics.md
CHANGED
|
@@ -210,9 +210,16 @@ flux node's own rows are the interface laws:
|
|
|
210
210
|
| species, blocked or absent on one side | $`N_f = 0`$ |
|
|
211
211
|
| species, conductance | $`N_f - G V_T (\eta_L - \eta_R)/(z^2 F) = 0`$ |
|
|
212
212
|
| face reaction $`k`$ | $`r_k - \mathrm{rate}_k(\mathrm{state}_L, \mathrm{state}_R) = 0`$, and each participant's edge node takes $`\nu \cdot r_k`$ |
|
|
213
|
+
| gate $`q`$ | $`(x_q - x_q^{\mathrm{old}})/dt - \alpha(V)(1 - x_q) + \beta(V)\,x_q = 0`$, $`V = V_T(\hat\phi_R - \hat\phi_L)`$; a gated permeability's $`P`$ takes $`\prod x^p`$ |
|
|
213
214
|
|
|
214
215
|
Every row couples only neighbours, with no penalty terms. A face reaction's rate is an unknown
|
|
215
|
-
of the face block, so the two edge nodes it couples meet only through the block between them
|
|
216
|
+
of the face block, so the two edge nodes it couples meet only through the block between them;
|
|
217
|
+
so is a gate's fraction open, its row coupling it to the two edge nodes' $`\hat\phi`$, and the gated
|
|
218
|
+
fluxes to it, all within the face's block and its neighbours'. Newton's convergence and the time
|
|
219
|
+
step's error count a gate's change as they count a potential's in thermal units (1e-3 of $`m`$ is
|
|
220
|
+
0.3% of $`m^3`$), and a gate is evaluated in [0, 1] where Newton's iterates stray past its ends. A
|
|
221
|
+
membrane port's gates are unknowns of each window node's block, after its surface's coverages,
|
|
222
|
+
with the same row in the voltage across the port's capacitance there.
|
|
216
223
|
A species can take part in a reaction at a face and also cross it by a link (its flux slot)
|
|
217
224
|
at the same time; where it exists on both sides, that link must be given explicitly. A continuity
|
|
218
225
|
row has a zero diagonal block, but block Thomas still sees a non-singular block there once the
|
package/docs/reliability.md
CHANGED
|
@@ -24,17 +24,74 @@ Every physics feature is checked against an analytic result, or an independent c
|
|
|
24
24
|
there isn't one: `npm test`, over 300 tests, each a worked device with its closed form. They include
|
|
25
25
|
Shockley's diode equation, depletion and MOS charge, collection theory under Beer–Lambert light,
|
|
26
26
|
Gouy–Chapman and Kilic–Bazant–Ajdari double layers, Donnan and Teorell–Meyer–Sievers
|
|
27
|
-
partitions, Goldman–Hodgkin–Katz,
|
|
27
|
+
partitions, Goldman–Hodgkin–Katz, Hodgkin and Huxley's action potential and its conduction
|
|
28
|
+
velocity, the limiting current and Butler–Volmer kinetics, the
|
|
28
29
|
Macdonald and finite-length Warburg impedances, Cottrell and spherical diffusion, and the
|
|
29
30
|
second law (the free energy in through the terminals equals what's dissipated, every term
|
|
30
31
|
non-negative). Against other codes: IonMonger's perovskite J–V hysteresis (finite elements,
|
|
31
|
-
Octave), and liquid-junction potentials against JPCalc, LJPcalc and JLJP. The
|
|
32
|
-
[
|
|
32
|
+
Octave), and liquid-junction potentials against JPCalc, LJPcalc and JLJP. The
|
|
33
|
+
[table below](#the-validation-table) lists each with its tolerance.
|
|
33
34
|
|
|
34
35
|
Each solution can check itself too: `check()` from `driftlet/kit` balances every species'
|
|
35
36
|
ledger (what comes in through each terminal, is made or destroyed), the conservation
|
|
36
37
|
bookkeeping of a transient, and the grid (the device solved again on a grid twice as fine).
|
|
37
38
|
|
|
39
|
+
### The validation table
|
|
40
|
+
|
|
41
|
+
Each check, with the tolerance it's held to. The tests are worked setups, so they double as
|
|
42
|
+
recipes.
|
|
43
|
+
|
|
44
|
+
| What | Checked against | Tolerance |
|
|
45
|
+
|---|---|---|
|
|
46
|
+
| Equilibrium of any device | μ̄ of every species flat; zero current | 1e-9 RT or better |
|
|
47
|
+
| Gouy–Chapman double layer | analytic charge and full nonlinear profile | 2e-3 |
|
|
48
|
+
| Debye screening (linear limit) | gate in series with `ε/λ_D` | 1e-3 |
|
|
49
|
+
| Donnan potential | analytic partition, between floating layers and real baths | 1e-8 |
|
|
50
|
+
| Heterointerfaces with unequal dipoles (A \| B \| A) | per-face analytic double-layer split | 3e-3 |
|
|
51
|
+
| Floating island | Gauss's law; conserved amounts through gate sweeps | 1e-12 |
|
|
52
|
+
| pn junction | exact built-in potential; depletion charge; short-diode J–V | 1e-12; 1%; 2e-3 |
|
|
53
|
+
| Long pn diode with recombination | Shockley J–V incl. depletion recombination | 2e-3 |
|
|
54
|
+
| Haynes–Shockley pulse | an injected hole packet's drift, spread and decay at the ambipolar μ*, D*, 1/τ*; nothing lost while it goes in | 2e-4; 1e-2; 2e-3 |
|
|
55
|
+
| A packet laid down as a `c0` profile | the same rates from a Gaussian at t = 0: μ*E t, σ₀² + 2D*t, e^(−t/τ*) | 3e-4; 1e-2; 1e-3 |
|
|
56
|
+
| Beer–Lambert photogeneration in an n⁺p cell | J_sc = qΦ∫αe^(−αx)η(x)dx with the emitter's, depletion layer's and base's collection, α from 1e3 to 1e7 /m on one coarse grid | 5e-4 (3e-3 in the emitter) |
|
|
57
|
+
| Organic bilayer: excitons | J_sc from excitons diffusing to the donor/acceptor interface (Beer–Lambert, a blocking anode, the splitting reaction's finite velocity); V_oc from charge-transfer detailed balance | 5e-4; 1e-6 V |
|
|
58
|
+
| SRH recombination | bulk: G = R_SRH(n, p) with n = N_D + p, midgap and shallow traps, low to high injection; at a face: zero in the dark, the law between the two edge nodes, every pair collected or recombined | 1e-6; 1e-9 |
|
|
59
|
+
| Perovskite J–V hysteresis, against IonMonger | an independent code (finite elements, Octave): mobile iodide vacancies, interface SRH, scans from 1 mV/s to 1 kV/s — hysteresis index, P_max, V_oc, the whole loop (as current where it's gentle, as a voltage offset near V_oc, where it falls at up to 1100 mA/cm² per volt) | 1.5e-3; 0.05 mW/cm²; 2 mV; 0.03 mA/cm² and 1 mV (0.010 and 0.31 mV found) |
|
|
60
|
+
| Illuminated long pn diode | `J_sc = qG(L_n + L_p + W)` from a cold start; superposition at low injection | 5e-3; 1e-2 |
|
|
61
|
+
| Schottky barrier (metal region \| n-Si) | surface density from the alignment; depletion charge | 5e-3; 2% |
|
|
62
|
+
| Surface velocity at a contact | minority electrons through a base to a contact of velocity S, n₀(e^(V/V_T) − 1)/(W/D + 1/S), S from 10 to 1e5 m/s; a Schottky diode's thermionic emission, short of A*T²e^(−φ_B/V_T)(e^(V/V_T) − 1) by its depletion region in series, the same swept as built cold | 1e-5; 3–7%; 1e-6 |
|
|
63
|
+
| Charged pore or nanochannel (resolved Donnan layers at each mouth) | conductance against salt, down to its plateau, as Teorell–Meyer–Sievers in a long pore (short ones short by end layers ∝ 1/L); the zero-current voltage across a salt gradient; a symmetric pore's I–V odd, rectification with charge on one side or bipolar | 1%; 5e-3 to 1e-4; 1e-9 |
|
|
64
|
+
| Cell membrane (a capacitive face with permeabilities) | GHK resting potential (neutral or resolved solutions) and current–voltage curve; the same as a resolved 5 nm lipid layer; charging at I/C; with the Na⁺/K⁺ pump in a closed cell, Mullins–Noda, the static head 3Δμ̄_Na − 2Δμ̄_K = ΔG_ATP, and Donnan with the pump off | 1e-5 V; 3e-3; 2e-5 V; 1%; 1e-9 |
|
|
65
|
+
| Voltage-gated channels (Hodgkin–Huxley gates on a membrane face) | each gate at α/(α + β) under a voltage clamp, and relaxing at α + β after a step; HH's voltage clamp with their linear channels between baths, the K⁺ current g_K n∞⁴ (V − E_K); a squid axon's action potential against the space-clamped HH equations with GHK currents; its impedance at rest (inductive, resonant) against the linearised equations | 1e-12; 2e-4; 2e-3; 1 mV; 5e-4 |
|
|
66
|
+
| A propagating action potential (a squid axon along x: gated membrane port, ions drifting in the axoplasm) | rest at HH's −65 mV and gate values; conduction velocity against the cable equation solved directly, and HH's 18.8 m/s; a myelinated axon's saltatory conduction, node by node, against a compartmental cable | 0.01 mV, 1e-4; 2e-3; 1%; 1 µs of ~25 per node |
|
|
67
|
+
| Liquid junctions in mixtures | Henderson's formula against JPCalc's published values; driftlet's steady junction against Planck by shooting and the stationary Nernst–Planck codes LJPcalc and JLJP, a patch pipette's K-gluconate among them; a free-diffusion junction constant in time, between the two | 0.015 mV; 2e-4 and 0.02 mV; 5e-3 mV |
|
|
68
|
+
| Liquid junction, open circuit | cell EMF 2t₊(RT/F) ln(c₁/c₂); Planck diffusion potential | 1e-4 |
|
|
69
|
+
| Salt diffusion mode from a `c0` profile | c̄ + a·sin(πx/2L) decaying at π²D/4L², D = 2D₊D₋/(D₊ + D₋) | 2e-5 |
|
|
70
|
+
| Concentration polarization | `i = i_lim tanh(V/4V_T)`, incl. galvanostatic and load modes | 2e-4 |
|
|
71
|
+
| Butler–Volmer electrode | Nernst equilibrium; mixed kinetic/diffusion closed form | 5e-4 |
|
|
72
|
+
| Redox couple between inert electrodes | Nernst level of Fe³⁺/Fe²⁺; the couple's total conserved at equilibrium and under current | 1e-9; 1e-10 |
|
|
73
|
+
| Interface conductance and ion transfer | series 1/G; BV rate law at the interface state | 1e-4; 1e-8 |
|
|
74
|
+
| Mass action | `c(H⁺)c(OH⁻) = K_w` from standard potentials; moiety conservation | 1e-9 |
|
|
75
|
+
| Second law | free energy in through the terminals (Σ N μ̄ over every species) equals the dissipation, every term ≥ 0: a pn diode, an open-circuit junction running on chemical input alone, electrodes with a bipolar plate, a port and a contact behind conductances | 1e-10 |
|
|
76
|
+
| Transients | RC charging of a gated island; water relaxation rate | 1%; 2e-3 |
|
|
77
|
+
| Time integration | BE first order, BDF2 second order; adaptive error control | ratios 2, 4 |
|
|
78
|
+
| Advection and eddy mixing | exact convection–diffusion profile; `D + D_mix`; junction EMF unchanged by mixing | 1e-12; 1e-12; 1e-5 |
|
|
79
|
+
| Metal regions | ohmic; Schottky face and MOS gate equal their contact forms; Ag \| AgNO₃ \| Ag with metal electrodes; bipolar electrode at V/2 | 1e-12; 1e-9; 1e-9; 1e-9 |
|
|
80
|
+
| Internal ports | transmission line σV tanh(L/λ)/λ (O(h²)); held level; MOS low-frequency C–V with a grounded channel, and without one the same equilibrium, and a gate step filling the inversion layer to it | 1e-4; 1e-9; 2e-3; 1e-6; 1e-3 |
|
|
81
|
+
| Cross-sections (spherical, cylindrical, any A(x)) | steady diffusion to a sphere and a cylinder (exact on any grid); Cottrell with the spherical term; uptake by a sphere filling from its surface; Debye–Hückel around a charged sphere, potential and charge | 1e-10; 3e-4; 2e-4; 1e-3, 3e-4 |
|
|
82
|
+
| A capacitance through a port | a thin-film transistor against the charge-sheet model (below threshold to saturation, second order); de Levie impedance; gate impedance against dQ/dV | 5e-4; 1e-3; 1e-6 |
|
|
83
|
+
| Electrode surfaces (coverage) | Langmuir isotherm against potential; the charge to fill a surface; the active–passive curve, blocking exactly (1 − θ) | 1e-9; 1e-3; 1e-9 |
|
|
84
|
+
| Electrodes spread through a port | transmission line with the reaction's linear kinetics as the conductance (O(h²)), rates along it; Wagner–Traud mixed potential of two Butler–Volmer couples, floating | 1e-4, 2e-3; 1e-6 V |
|
|
85
|
+
| Impedance | Macdonald blocking-electrode spectrum, 100 Hz–1 GHz; finite-length Warburg (Ag \| AgNO₃ \| Ag); DC limit = differential resistance; a p⁺n⁺ junction without recombination, Re Y → dI/dV and C = dQ/dV; a redox electrode against a bath at its open circuit, Re Y → dI/dV; a MOS capacitor with a metal gate and a channel port, C = dQ/dV at the gate, passive at the back | 3e-4; 3e-5; 1e-6; 1e-4, 1e-6; 1e-4; 1e-3 |
|
|
86
|
+
| Conservation | per step, and against time-integrated contact fluxes | 1e-11 relative |
|
|
87
|
+
| Strictly neutral limit (ε = 0) | Planck EMF; polarization with no overlimiting; Donnan at neutral faces | 1e-5; 1e-4; 1e-9 |
|
|
88
|
+
| Fermi–Dirac statistics | `𝓕_{±1/2}` vs quadrature; degenerate bulk; accumulation charge via `𝓕_{3/2}` | 1e-13; 1e-12; 1e-3 |
|
|
89
|
+
| Crowded double layer (lattice gas) | Kilic–Bazant–Ajdari charge, up to `ψ = 40 V_T`; custom function reproduces it | 5e-4; 1e-10 |
|
|
90
|
+
| Non-ideal transport | steady flux −(D/L)ΔP of the grand potential (lattice exact, Redlich–Kister O(h²)) | 1e-12; 1e-4 |
|
|
91
|
+
| Debye–Hückel | junction EMF 2t₊(RT/F) ln(a₁/a₂) with activities | 1e-6 |
|
|
92
|
+
| Data library | ion μ° against the electrochemical series and `K_w`; D against limiting conductivities; band data against `n_i` | 10 mV; 0.5%; 15% |
|
|
93
|
+
| Intercalation host (OCV) | composition vs table and isotherm; chemical diffusion flux and relaxation rate | 1e-12; 1e-5; 1e-4 |
|
|
94
|
+
|
|
38
95
|
## Robust: random devices
|
|
39
96
|
|
|
40
97
|
The validation suite shows driftlet is right where it converges. Whether it converges, on
|
package/docs/statistics.md
CHANGED
|
@@ -146,6 +146,16 @@ conducting when it's empty. With no fixed charge, the carriers are only those th
|
|
|
146
146
|
the ions. The carrier's `cRef` plays no part (only the combination's $`\mu^\circ`$ and the ion's
|
|
147
147
|
`cRef` enter), but it must still be given.
|
|
148
148
|
|
|
149
|
+
The ion's `D` is its dilute-limit coefficient, as everywhere: the chemical diffusivity, $`D`$
|
|
150
|
+
times the thermodynamic factor, follows from the OCV's slope. For an ideal-solution curve,
|
|
151
|
+
$`E = E^\circ - (RT/F)\ln(x/(1-x))`$, it's $`D/(1-x)`$, so a host filling toward $`x = 1`$
|
|
152
|
+
diffuses ever faster, and a $`D`$ measured mid-range isn't the one to give. (A constant chemical
|
|
153
|
+
diffusivity isn't expressible.) A host that only stores what comes in, filling at a constant
|
|
154
|
+
current through its collector, has no steady state: `advance()` it from its `c0`. In a sphere,
|
|
155
|
+
`geometry: { type: 'spherical', r0: 0 }`, with the centre sealed (`{ phi: 'neutral' }`, every
|
|
156
|
+
species blocked), the ion held at the surface by its reference and the electrons fed by a port
|
|
157
|
+
there (a current into the device: negative, to fill a cathode).
|
|
158
|
+
|
|
149
159
|
An insertion host belongs with [conductor regions](device.md#materials) more than with the other
|
|
150
160
|
statistics here. Both are conductors with no $`\phi`$ of their own:
|
|
151
161
|
- **A metal** is the one-carrier case: its Fermi level is its only unknown.
|