/** * Core thermodynamics calculator for CREB-JS * Implements standard thermodynamic calculations for chemical reactions */ import { ThermodynamicsResult, ReactionConditions } from './types'; import { BalancedEquation } from '../types'; export declare class ThermodynamicsCalculator { private readonly R; private readonly standardTemperature; private readonly standardPressure; /** * Calculate thermodynamic properties for a balanced chemical equation */ calculateThermodynamics(equation: BalancedEquation, conditions?: ReactionConditions): Promise; /** * Calculate enthalpy change (ΔH) for the reaction * ΔH = Σ(coefficients × ΔHf products) - Σ(coefficients × ΔHf reactants) */ private calculateEnthalpyChange; /** * Calculate entropy change (ΔS) for the reaction * ΔS = Σ(coefficients × S products) - Σ(coefficients × S reactants) */ private calculateEntropyChange; /** * Calculate Gibbs free energy change (ΔG) * ΔG = ΔH - T×ΔS */ private calculateGibbsChange; /** * Calculate equilibrium constant from Gibbs free energy * K = exp(-ΔG / RT) */ private calculateEquilibriumConstant; /** * Determine reaction spontaneity based on Gibbs free energy */ private determineSpontaneity; /** * Generate temperature dependence profile */ private generateTemperatureProfile; /** * Get thermodynamic data for compounds in the equation * This would integrate with PubChem and NIST databases */ private getCompoundThermodynamicData; /** * Fetch thermodynamic properties from external databases * TODO: Implement PubChem/NIST integration */ private fetchThermodynamicProperties; /** * Estimate thermodynamic properties using group contribution methods * TODO: Implement Joback and Reid group contribution method */ private estimateThermodynamicProperties; /** * Calculate thermodynamics for reaction data format (used by integrated balancer) */ calculateReactionThermodynamics(reactionData: import('./types').ReactionData, temperature?: number): Promise; } //# sourceMappingURL=calculator.d.ts.map