Crate kimiya 

Kimiya

Kimiya (كيمياء — Arabic for “alchemy”, the root of “chemistry”) — chemistry engine for the AGNOS ecosystem.

Full periodic table (118 elements), molecules, stoichiometry, reactions, kinetics, gas laws (ideal + Peng-Robinson), solutions (pH + activity coefficients), thermochemistry, electrochemistry, spectroscopy, organic chemistry, phase equilibria, nuclear chemistry, reaction dynamics, and data fitting. Built on hisab for numerical methods.

Re-exports

pub use electrochemistry::FARADAY;

pub use electrochemistry::nernst_potential;

pub use element::ELEMENTS;

pub use element::Element;

pub use element::ElementCategory;

pub use error::KimiyaError;

pub use error::Result;

pub use fitting::fit_arrhenius;

pub use gas::ideal_gas_pressure;

pub use kinetics::arrhenius_rate;

pub use molecule::Molecule;

pub use reaction_dynamics::simulate_first_order;

pub use solution::molarity;

pub use solution::ph_from_h_concentration;

pub use solution::weak_acid_ph;

pub use thermochem::THERMOCHEM_DATA;

pub use thermochem::enthalpy_change_cp;

pub use thermochem::lookup_thermochem;

Modules

electrochemistry

Electrochemistry — electrode potentials, Nernst equation, Faraday’s laws.

element

error

fitting

Data fitting — parameter estimation from experimental measurements.

gas

inorganic

Inorganic chemistry — crystal field theory, lattice energy, ionic radii.

kinetics

molecule

network

Reaction network analysis — sparse stoichiometric matrices, pathway analysis.

nuclear

Nuclear chemistry — radioactive decay, binding energy, isotope data.

organic

Organic chemistry — bond energies, VSEPR geometry, functional groups.

phase

Phase equilibria — Raoult’s law, Henry’s law, colligative properties, Clausius-Clapeyron, Antoine equation.

potential

Intermolecular potentials — Lennard-Jones, Morse, Coulomb.

reaction

reaction_dynamics

Reaction dynamics — time-evolution of chemical systems via ODE integration.

sensitivity

Sensitivity analysis — gradients of chemical quantities via reverse-mode autodiff.

solution

spectroscopy

Spectroscopy — Beer-Lambert law, Bohr model, photon energy conversions.

stoichiometry

Stoichiometry — equation balancing, limiting reagent, yield, composition, empirical formulas.

thermo

thermochem

Thermochemical data — standard formation enthalpies, Gibbs energies, entropies.