formulab 0.1.0

package/dist/chemical/concentration.js

@@ -0,0 +1,45 @@
+/**
+ * Convert concentration between mol/L, wt%, and ppm.
+ *
+ * Formulas:
+ * - mol/L = (wt% * density * 1000) / (MW * 100)
+ * - wt% = (mol/L * MW * 100) / (density * 1000)
+ * - ppm = wt% * 10000
+ * - mol/L = (ppm * density) / (MW * 1000)
+ *
+ * @param input - Concentration input with source unit, value, molecular weight, and density
+ * @returns All three concentration units
+ */
+export function concentration(input) {
+    const { fromUnit, value, molecularWeight, solutionDensity } = input;
+    let molPerL;
+    let wtPercent;
+    let ppm;
+    switch (fromUnit) {
+        case 'molPerL':
+            molPerL = value;
+            // wt% = (mol/L * MW) / (density * 10)
+            wtPercent = (molPerL * molecularWeight) / (solutionDensity * 10);
+            // ppm = wt% * 10000
+            ppm = wtPercent * 10000;
+            break;
+        case 'wtPercent':
+            wtPercent = value;
+            // ppm = wt% * 10000
+            ppm = wtPercent * 10000;
+            // mol/L = (wt% * density * 1000) / (MW * 100)
+            molPerL = (wtPercent * solutionDensity * 1000) / (molecularWeight * 100);
+            break;
+        case 'ppm':
+            ppm = value;
+            // wt% = ppm / 10000
+            wtPercent = ppm / 10000;
+            // mol/L = (ppm * density) / (MW * 1000)
+            molPerL = (ppm * solutionDensity) / (molecularWeight * 1000);
+            break;
+        default:
+            return { molPerL: 0, wtPercent: 0, ppm: 0 };
+    }
+    return { molPerL, wtPercent, ppm };
+}
+//# sourceMappingURL=concentration.js.map

package/dist/chemical/concentration.js.map

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package/dist/chemical/dilution.d.ts

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+import type { DilutionInput, DilutionResult } from './types.js';
+/**
+ * Calculate dilution using C1V1 = C2V2 equation.
+ *
+ * Solves for the specified unknown variable while the other three are provided.
+ *
+ * @param input - Dilution input with three known values and one to solve for
+ * @returns Dilution result with all values and solvent to add
+ * @throws Error if division by zero would occur
+ */
+export declare function dilution(input: DilutionInput): DilutionResult;
+//# sourceMappingURL=dilution.d.ts.map

package/dist/chemical/dilution.d.ts.map

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package/dist/chemical/dilution.js

@@ -0,0 +1,68 @@
+/**
+ * Calculate dilution using C1V1 = C2V2 equation.
+ *
+ * Solves for the specified unknown variable while the other three are provided.
+ *
+ * @param input - Dilution input with three known values and one to solve for
+ * @returns Dilution result with all values and solvent to add
+ * @throws Error if division by zero would occur
+ */
+export function dilution(input) {
+    const { solveFor, c1, v1, c2, v2 } = input;
+    let resultC1;
+    let resultV1;
+    let resultC2;
+    let resultV2;
+    switch (solveFor) {
+        case 'c2':
+            // C2 = C1 * V1 / V2
+            if (v2 === undefined || v2 === 0) {
+                throw new Error('Cannot solve for c2: v2 must be non-zero');
+            }
+            resultC1 = c1;
+            resultV1 = v1;
+            resultV2 = v2;
+            resultC2 = (c1 * v1) / v2;
+            break;
+        case 'v2':
+            // V2 = C1 * V1 / C2
+            if (c2 === undefined || c2 === 0) {
+                throw new Error('Cannot solve for v2: c2 must be non-zero');
+            }
+            resultC1 = c1;
+            resultV1 = v1;
+            resultC2 = c2;
+            resultV2 = (c1 * v1) / c2;
+            break;
+        case 'c1':
+            // C1 = C2 * V2 / V1
+            if (v1 === undefined || v1 === 0) {
+                throw new Error('Cannot solve for c1: v1 must be non-zero');
+            }
+            resultV1 = v1;
+            resultC2 = c2;
+            resultV2 = v2;
+            resultC1 = (c2 * v2) / v1;
+            break;
+        case 'v1':
+            // V1 = C2 * V2 / C1
+            if (c1 === undefined || c1 === 0) {
+                throw new Error('Cannot solve for v1: c1 must be non-zero');
+            }
+            resultC1 = c1;
+            resultC2 = c2;
+            resultV2 = v2;
+            resultV1 = (c2 * v2) / c1;
+            break;
+        default:
+            throw new Error(`Unknown solveFor value: ${solveFor}`);
+    }
+    return {
+        c1: resultC1,
+        v1: resultV1,
+        c2: resultC2,
+        v2: resultV2,
+        solventToAdd: resultV2 - resultV1,
+    };
+}
+//# sourceMappingURL=dilution.js.map

package/dist/chemical/dilution.js.map

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package/dist/chemical/index.d.ts

@@ -0,0 +1,9 @@
+export type { BatchIngredient, BatchInput, ScaledIngredient, BatchResult, ConcentrationUnit, ConcentrationInput, ConcentrationResult, DilutionSolveFor, DilutionInput, DilutionResult, BufferSystem, PhInput, PhResult, ReactorShape, ReactorInput, ReactorResult, ShelfLifeInput, ShelfLifeResult, ResinType, InjectionCycleInput, InjectionCyclePhase, InjectionCycleResult, } from './types.js';
+export { batch } from './batch.js';
+export { concentration } from './concentration.js';
+export { dilution } from './dilution.js';
+export { ph } from './ph.js';
+export { reactor } from './reactor.js';
+export { shelfLife } from './shelfLife.js';
+export { injectionCycle } from './injectionCycle.js';
+//# sourceMappingURL=index.d.ts.map

package/dist/chemical/index.d.ts.map

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package/dist/chemical/index.js

@@ -0,0 +1,9 @@
+// Functions
+export { batch } from './batch.js';
+export { concentration } from './concentration.js';
+export { dilution } from './dilution.js';
+export { ph } from './ph.js';
+export { reactor } from './reactor.js';
+export { shelfLife } from './shelfLife.js';
+export { injectionCycle } from './injectionCycle.js';
+//# sourceMappingURL=index.js.map

package/dist/chemical/index.js.map

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package/dist/chemical/injectionCycle.d.ts

@@ -0,0 +1,19 @@
+import type { InjectionCycleInput, InjectionCycleResult } from './types.js';
+/**
+ * Calculate injection molding cycle time.
+ *
+ * Cooling time formula (simplified from Fourier equation):
+ * tc = (h^2 / (PI^2 * alpha)) * ln((8/PI^2) * (Tm - Tw) / (Te - Tw))
+ *
+ * where:
+ * - h = half wall thickness (mm)
+ * - alpha = thermal diffusivity (mm^2/s)
+ * - Tm = melt temperature
+ * - Tw = mold wall temperature
+ * - Te = ejection temperature
+ *
+ * @param input - Injection cycle input with resin type and dimensions
+ * @returns Cycle time breakdown and total
+ */
+export declare function injectionCycle(input: InjectionCycleInput): InjectionCycleResult;
+//# sourceMappingURL=injectionCycle.d.ts.map

package/dist/chemical/injectionCycle.d.ts.map

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package/dist/chemical/injectionCycle.js

@@ -0,0 +1,170 @@
+const RESIN_PROPERTIES = {
+    abs: {
+        thermalDiffusivity: 0.12,
+        meltTemp: 230,
+        moldTemp: 60,
+        ejectionTemp: 100,
+        density: 1.02,
+    },
+    pp: {
+        thermalDiffusivity: 0.10,
+        meltTemp: 220,
+        moldTemp: 40,
+        ejectionTemp: 80,
+        density: 0.90,
+    },
+    pc: {
+        thermalDiffusivity: 0.13,
+        meltTemp: 290,
+        moldTemp: 90,
+        ejectionTemp: 130,
+        density: 1.20,
+    },
+    pa: {
+        thermalDiffusivity: 0.11,
+        meltTemp: 260,
+        moldTemp: 80,
+        ejectionTemp: 120,
+        density: 1.13,
+    },
+    pmma: {
+        thermalDiffusivity: 0.11,
+        meltTemp: 240,
+        moldTemp: 70,
+        ejectionTemp: 95,
+        density: 1.18,
+    },
+    pet: {
+        thermalDiffusivity: 0.10,
+        meltTemp: 280,
+        moldTemp: 70,
+        ejectionTemp: 100,
+        density: 1.35,
+    },
+    pom: {
+        thermalDiffusivity: 0.13,
+        meltTemp: 200,
+        moldTemp: 80,
+        ejectionTemp: 120,
+        density: 1.41,
+    },
+    ps: {
+        thermalDiffusivity: 0.11,
+        meltTemp: 220,
+        moldTemp: 45,
+        ejectionTemp: 85,
+        density: 1.05,
+    },
+};
+/**
+ * Calculate injection molding cycle time.
+ *
+ * Cooling time formula (simplified from Fourier equation):
+ * tc = (h^2 / (PI^2 * alpha)) * ln((8/PI^2) * (Tm - Tw) / (Te - Tw))
+ *
+ * where:
+ * - h = half wall thickness (mm)
+ * - alpha = thermal diffusivity (mm^2/s)
+ * - Tm = melt temperature
+ * - Tw = mold wall temperature
+ * - Te = ejection temperature
+ *
+ * @param input - Injection cycle input with resin type and dimensions
+ * @returns Cycle time breakdown and total
+ */
+export function injectionCycle(input) {
+    const { resin, wallThickness, shotWeight, injectionRate, moldOpenCloseTime = 3, ejectionTime = 0.5, } = input;
+    // Get resin properties
+    let props;
+    if (resin === 'custom') {
+        props = {
+            thermalDiffusivity: input.thermalDiffusivity ?? 0.12,
+            meltTemp: input.meltTemp ?? 230,
+            moldTemp: input.moldTemp ?? 60,
+            ejectionTemp: input.ejectionTemp ?? 100,
+            density: input.density ?? 1.0,
+        };
+    }
+    else {
+        props = RESIN_PROPERTIES[resin];
+    }
+    // Half wall thickness
+    const h = wallThickness / 2;
+    // Calculate cooling time
+    // tc = (h^2 / (PI^2 * alpha)) * ln((8/PI^2) * (Tm - Tw) / (Te - Tw))
+    const piSquared = Math.PI * Math.PI;
+    const tempRatioNumerator = props.meltTemp - props.moldTemp;
+    const tempRatioDenominator = props.ejectionTemp - props.moldTemp;
+    let coolingTime;
+    if (tempRatioDenominator <= 0 || props.thermalDiffusivity <= 0) {
+        coolingTime = 0;
+    }
+    else {
+        const tempRatio = (8 / piSquared) * (tempRatioNumerator / tempRatioDenominator);
+        if (tempRatio <= 0) {
+            coolingTime = 0;
+        }
+        else {
+            coolingTime = (h * h / (piSquared * props.thermalDiffusivity)) * Math.log(tempRatio);
+        }
+    }
+    // Calculate fill time
+    // Volume = shot weight / density (g / (g/cm^3) = cm^3)
+    const volume = shotWeight / props.density;
+    // Default injection rate: estimate based on typical machine (~50-150 cm^3/s)
+    const effectiveInjectionRate = injectionRate ?? 80;
+    const fillTime = volume / effectiveInjectionRate;
+    // Packing time: typically 30-50% of cooling time
+    const packingTime = coolingTime * 0.4;
+    // Total cycle time
+    const totalCycleTime = coolingTime + fillTime + packingTime + moldOpenCloseTime + ejectionTime;
+    // Parts per hour
+    const partsPerHour = totalCycleTime > 0 ? Math.floor(3600 / totalCycleTime) : 0;
+    // Build breakdown
+    const breakdown = [];
+    if (totalCycleTime > 0) {
+        breakdown.push({
+            phase: 'Fill',
+            time: roundTo(fillTime, 2),
+            percentage: roundTo((fillTime / totalCycleTime) * 100, 1),
+        });
+        breakdown.push({
+            phase: 'Packing',
+            time: roundTo(packingTime, 2),
+            percentage: roundTo((packingTime / totalCycleTime) * 100, 1),
+        });
+        breakdown.push({
+            phase: 'Cooling',
+            time: roundTo(coolingTime, 2),
+            percentage: roundTo((coolingTime / totalCycleTime) * 100, 1),
+        });
+        breakdown.push({
+            phase: 'Mold Open/Close',
+            time: roundTo(moldOpenCloseTime, 2),
+            percentage: roundTo((moldOpenCloseTime / totalCycleTime) * 100, 1),
+        });
+        breakdown.push({
+            phase: 'Ejection',
+            time: roundTo(ejectionTime, 2),
+            percentage: roundTo((ejectionTime / totalCycleTime) * 100, 1),
+        });
+    }
+    return {
+        coolingTime: roundTo(coolingTime, 2),
+        fillTime: roundTo(fillTime, 2),
+        packingTime: roundTo(packingTime, 2),
+        moldOpenClose: roundTo(moldOpenCloseTime, 2),
+        ejectionTime: roundTo(ejectionTime, 2),
+        totalCycleTime: roundTo(totalCycleTime, 2),
+        partsPerHour,
+        breakdown,
+    };
+}
+/**
+ * Round to specified decimal places
+ */
+function roundTo(value, decimals) {
+    const factor = Math.pow(10, decimals);
+    return Math.round(value * factor) / factor;
+}
+//# sourceMappingURL=injectionCycle.js.map

package/dist/chemical/injectionCycle.js.map

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package/dist/chemical/ph.d.ts

@@ -0,0 +1,13 @@
+import type { PhInput, PhResult } from './types.js';
+/**
+ * Calculate pH for buffer solutions using Henderson-Hasselbalch equation.
+ *
+ * pH = pKa + log10([A-]/[HA])
+ *
+ * Also calculates buffer capacity and effective range.
+ *
+ * @param input - pH calculation input with buffer system and concentrations
+ * @returns pH result with pKa, buffer capacity, and effective range
+ */
+export declare function ph(input: PhInput): PhResult;
+//# sourceMappingURL=ph.d.ts.map

package/dist/chemical/ph.d.ts.map

@@ -0,0 +1 @@
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package/dist/chemical/ph.js

@@ -0,0 +1,83 @@
+/**
+ * pKa values at 25C for common buffer systems
+ */
+const PKA_VALUES = {
+    acetate: 4.76, // acetic acid / acetate
+    phosphate: 7.20, // H2PO4- / HPO4^2- (pKa2)
+    tris: 8.07, // Tris base / Tris-H+
+    citrate: 6.40, // citric acid pKa3
+    carbonate: 6.35, // H2CO3 / HCO3- (pKa1)
+};
+/**
+ * Temperature coefficient (dpKa/dT) for buffer systems
+ * Typical range: -0.03 to +0.01 per degree C
+ */
+const DPKA_DT = {
+    acetate: 0.0, // negligible
+    phosphate: -0.0028, // slight decrease
+    tris: -0.028, // significant decrease at higher temp
+    citrate: -0.002,
+    carbonate: -0.0055,
+};
+/**
+ * Calculate pH for buffer solutions using Henderson-Hasselbalch equation.
+ *
+ * pH = pKa + log10([A-]/[HA])
+ *
+ * Also calculates buffer capacity and effective range.
+ *
+ * @param input - pH calculation input with buffer system and concentrations
+ * @returns pH result with pKa, buffer capacity, and effective range
+ */
+export function ph(input) {
+    const { bufferSystem, acidConcentration, baseConcentration, temperature, customPka } = input;
+    // Guard against invalid acid concentration
+    if (acidConcentration <= 0) {
+        return {
+            pH: 0,
+            pKa: 0,
+            bufferCapacity: 0,
+            effectiveRange: { min: 0, max: 0 },
+        };
+    }
+    // Get base pKa at 25C
+    let pKaBase;
+    let dpKadT;
+    if (bufferSystem === 'custom') {
+        pKaBase = customPka ?? 7.0;
+        dpKadT = 0;
+    }
+    else {
+        pKaBase = PKA_VALUES[bufferSystem];
+        dpKadT = DPKA_DT[bufferSystem];
+    }
+    // Apply temperature correction
+    const tempDiff = temperature - 25;
+    const pKa = pKaBase + dpKadT * tempDiff;
+    // Henderson-Hasselbalch: pH = pKa + log10([A-]/[HA])
+    const ratio = baseConcentration / acidConcentration;
+    const pH = pKa + Math.log10(ratio);
+    // Buffer capacity (simplified): beta = 2.303 * C * Ka * [H+] / (Ka + [H+])^2
+    // Approximation: at pH = pKa, capacity is maximized at ~0.576 * C
+    const totalConcentration = acidConcentration + baseConcentration;
+    const bufferCapacity = 0.576 * totalConcentration * (1 - Math.abs(ratio - 1) / (ratio + 1));
+    // Effective buffer range: pKa +/- 1
+    const effectiveRange = {
+        min: roundTo(pKa - 1, 2),
+        max: roundTo(pKa + 1, 2),
+    };
+    return {
+        pH: roundTo(pH, 2),
+        pKa: roundTo(pKa, 2),
+        bufferCapacity: roundTo(bufferCapacity, 4),
+        effectiveRange,
+    };
+}
+/**
+ * Round to specified decimal places
+ */
+function roundTo(value, decimals) {
+    const factor = Math.pow(10, decimals);
+    return Math.round(value * factor) / factor;
+}
+//# sourceMappingURL=ph.js.map

package/dist/chemical/ph.js.map

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package/dist/chemical/reactor.d.ts

@@ -0,0 +1,19 @@
+import type { ReactorInput, ReactorResult } from './types.js';
+/**
+ * Calculate reactor vessel dimensions and volumes.
+ *
+ * Supports cylindrical and spherical reactors.
+ *
+ * Cylindrical:
+ * - Volume = PI * r^2 * h
+ * - Surface Area = 2 * PI * r^2 + 2 * PI * r * h (ends + lateral)
+ *
+ * Spherical:
+ * - Volume = (4/3) * PI * r^3
+ * - Surface Area = 4 * PI * r^2
+ *
+ * @param input - Reactor dimensions and fill ratio
+ * @returns Reactor volumes and surface area
+ */
+export declare function reactor(input: ReactorInput): ReactorResult;
+//# sourceMappingURL=reactor.d.ts.map

package/dist/chemical/reactor.d.ts.map

@@ -0,0 +1 @@
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package/dist/chemical/reactor.js

@@ -0,0 +1,57 @@
+/**
+ * Calculate reactor vessel dimensions and volumes.
+ *
+ * Supports cylindrical and spherical reactors.
+ *
+ * Cylindrical:
+ * - Volume = PI * r^2 * h
+ * - Surface Area = 2 * PI * r^2 + 2 * PI * r * h (ends + lateral)
+ *
+ * Spherical:
+ * - Volume = (4/3) * PI * r^3
+ * - Surface Area = 4 * PI * r^2
+ *
+ * @param input - Reactor dimensions and fill ratio
+ * @returns Reactor volumes and surface area
+ */
+export function reactor(input) {
+    const { shape, diameter, height, fillRatio } = input;
+    const radius = diameter / 2;
+    let totalVolume;
+    let surfaceArea;
+    if (shape === 'cylindrical') {
+        // Cylindrical reactor
+        const h = height;
+        // V = PI * r^2 * h
+        totalVolume = Math.PI * radius * radius * h;
+        // Surface Area = 2 * PI * r^2 (ends) + 2 * PI * r * h (lateral)
+        surfaceArea = 2 * Math.PI * radius * radius + 2 * Math.PI * radius * h;
+    }
+    else {
+        // Spherical reactor
+        // V = (4/3) * PI * r^3
+        totalVolume = (4 / 3) * Math.PI * radius * radius * radius;
+        // Surface Area = 4 * PI * r^2
+        surfaceArea = 4 * Math.PI * radius * radius;
+    }
+    const workingVolume = totalVolume * fillRatio;
+    const totalVolumeLiters = totalVolume * 1000; // m^3 to liters
+    const workingVolumeLiters = workingVolume * 1000;
+    const volumeToSurfaceRatio = totalVolume / surfaceArea;
+    return {
+        totalVolume: roundTo(totalVolume, 4),
+        workingVolume: roundTo(workingVolume, 4),
+        totalVolumeLiters: roundTo(totalVolumeLiters, 4),
+        workingVolumeLiters: roundTo(workingVolumeLiters, 4),
+        surfaceArea: roundTo(surfaceArea, 4),
+        volumeToSurfaceRatio: roundTo(volumeToSurfaceRatio, 4),
+    };
+}
+/**
+ * Round to specified decimal places
+ */
+function roundTo(value, decimals) {
+    const factor = Math.pow(10, decimals);
+    return Math.round(value * factor) / factor;
+}
+//# sourceMappingURL=reactor.js.map

package/dist/chemical/reactor.js.map

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package/dist/chemical/shelfLife.d.ts

@@ -0,0 +1,15 @@
+import type { ShelfLifeInput, ShelfLifeResult } from './types.js';
+/**
+ * Estimate shelf life at different storage temperatures using Q10 rule.
+ *
+ * The Q10 rule states that reaction rate doubles (or increases by Q10 factor)
+ * for every 10 degree C increase in temperature.
+ *
+ * Acceleration Factor = Q10 ^ ((refTemp - targetTemp) / 10)
+ * Estimated Shelf Life = shelfLifeAtRef * accelerationFactor
+ *
+ * @param input - Shelf life input with reference values and Q10 factor
+ * @returns Estimated shelf life at target temperature
+ */
+export declare function shelfLife(input: ShelfLifeInput): ShelfLifeResult;
+//# sourceMappingURL=shelfLife.d.ts.map

package/dist/chemical/shelfLife.d.ts.map

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package/dist/chemical/shelfLife.js

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+/**
+ * Estimate shelf life at different storage temperatures using Q10 rule.
+ *
+ * The Q10 rule states that reaction rate doubles (or increases by Q10 factor)
+ * for every 10 degree C increase in temperature.
+ *
+ * Acceleration Factor = Q10 ^ ((refTemp - targetTemp) / 10)
+ * Estimated Shelf Life = shelfLifeAtRef * accelerationFactor
+ *
+ * @param input - Shelf life input with reference values and Q10 factor
+ * @returns Estimated shelf life at target temperature
+ */
+export function shelfLife(input) {
+    const { shelfLifeAtRef, refTemp, targetTemp, q10 } = input;
+    const tempDifference = refTemp - targetTemp;
+    // Acceleration factor: Q10 ^ (deltaT / 10)
+    // If target is colder, factor > 1 (longer shelf life)
+    // If target is warmer, factor < 1 (shorter shelf life)
+    const accelerationFactor = Math.pow(q10, tempDifference / 10);
+    const estimatedShelfLife = shelfLifeAtRef * accelerationFactor;
+    return {
+        estimatedShelfLife: roundTo(estimatedShelfLife, 4),
+        accelerationFactor: roundTo(accelerationFactor, 4),
+        refTemp,
+        targetTemp,
+        tempDifference,
+    };
+}
+/**
+ * Round to specified decimal places
+ */
+function roundTo(value, decimals) {
+    const factor = Math.pow(10, decimals);
+    return Math.round(value * factor) / factor;
+}
+//# sourceMappingURL=shelfLife.js.map

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