Chemistry

Chemistry

The chemistry prelude — the periodic table, the isotopes and every datum the slices read, each with its source — and the runtime a generated chemistry class returns.

open Chemistry.Elements, Chemistry.Isotopes, Chemistry.Atoms, Chemistry.Thermo, Chemistry.Inorganic, Chemistry.Organic, Chemistry.Phases, Chemistry.Nuclear, Chemistry.Spectrabrings in Physis.QuantitiesMLambda.Hilbert.Chemistry/*.hc →

See Chemistry — .hc for formulas, reactions, syntheses and analyses.

Elements — open Chemistry.Elements

All 118 elements, each declared as

element Fe : name "iron", number 26, weight 55.845 g/mol, valence 8, electronegativity 1.83, source "IUPAC CIAAW 2021 abridged"

field	meaning
weight	the IUPAC CIAAW 2021 abridged standard atomic weight (the conventional value for an interval); for an element with none, the mass number of its longest-lived isotope, and its source says so
valence	electrons outside the preceding noble-gas core, with a filled (n−1)d¹⁰ shell core for the p block and a filled (n−2)f¹⁴ shell core after the f block
electronegativity	Pauling’s, where one is agreed
source	where the values come from

Isotopes — open Chemistry.Isotopes

The stable isotopes of H, C, N, O, S and Cl, the light nuclides binding and fusion need, ⁵⁶Fe, the common radionuclides (³H, ¹⁴C, ⁴⁰K, ⁶⁰Co, ⁹⁰Sr, ¹³¹I, ¹³⁷Cs, ²¹⁰Po, ²²²Rn, ²²⁶Ra, ²³⁴Th, ²³⁵U, ²³⁸U, ²³⁹Pu) and two fission products: AME2020 atomic masses with IUPAC CIAAW representative isotopic compositions (a radionuclide’s is 0). A formula writes one as ¹³CH₄; a nuclide with no declaration is CH0007 — the AME’s ~3500 are data this prelude does not transcribe.

The data preludes

open	what it carries
Chemistry.Atoms	the ground-state configurations the Madelung rule gets wrong, VSEPR shapes and ideal angles by (steric number, lone pairs), first ionization energies, covalent radii and electron affinities
Chemistry.Thermo	ΔfH° and S° at 298.15 K (CODATA Key Values, NIST-JANAF) and mean bond enthalpies
Chemistry.Inorganic	the ion catalogue (ionName, commonName, commonCharges), strong acids and bases, pKa and pKb, Ksp, standard reduction potentials on half-reactions, ligand charges and the spectrochemical series
Chemistry.Organic	torsional terms, ring strain and A-values
Chemistry.Phases	normal boiling and melting points, enthalpies of vaporisation, fusion and sublimation, triple points, the volume change on melting, Kb and Kf, Henry solubilities
Chemistry.Nuclear	half-lives and decay modes (NNDC NuDat/ENSDF) and the free particles’ masses in the atomic ledger
Chemistry.Spectra	infrared bands per functional group, ¹H shift ranges per environment, and the common neutral losses

Every datum carries a source. A datum is keyed by its functor and the keys of its arguments — a species by its Hill formula and state (a stateless datum answers any state), a structure by its canonical form, a value by its number or text — so the same number answers a reaction that wrote a formula and one that named a substance.

Runtime — MLambda.Hilbert.Chemistry

type	holds
Species	Formula (Hill order), Atoms (Fe, 13C), Charge, State, MolarMass in kg/mol
Term	a coefficient and a species
Reaction	Reactants, Products, Reversible, IsHalf; Extent, Limiting, Theoretical (kg), Leftover (kg) from amounts in mol
Route	a synthesis: its Target and its Steps with their multipliers
State	Unspecified, Solid, Liquid, Gas, Aqueous

Gillespie

a stochastic network: Species, Run(seed?) and Ensemble(runs, seed?), returning StochasticRun (its Times, Counts, Final, Count(species) and Column(species))

A .hc file Combustion.hc generates static partial class Combustion, with a member per substance, reaction, synthesis and stochastic network, and a nested class per network carrying const string Kernel. A deterministic react block generates a Physis simulation class of its own name instead, exactly as a .hph simulate does.

C11 grew the tables: Thermo 125 data (hydrocarbons, alcohols, acids, salts, aqueous ions on the H⁺ = 0 convention, and molar heat capacities), Inorganic 133 (pKa, pKb, Ksp, standard potentials), Phases 42 (more liquids and molal constants).

Physis gains the quantities MolarMass, MolarConcentration, MolarEnergy, MolarEntropy, MolarCharge, MolarVolume, Molality, MolalConstant, HenrySolubility and MolarConcentrationRate, the Faraday constant, and the measures mL, M, mM, μM, nM, mmol, pm, keV, MeV, d and yr.