Energetium

Energetium is a Typst package for chemistry energetics and kinetics calculations.

Features

Thermodynamics Calculations

• Reaction Enthalpy (ΔH°): Calculate enthalpy changes using Hess's Law
• Reaction Entropy (ΔS°): Compute entropy changes for chemical reactions
• Gibbs Free Energy (ΔG°): Calculate spontaneity indicators
• Equilibrium Constants (K): Determine equilibrium position from thermodynamic data
• Built-in Database: Comprehensive standard formation data for common substances (Maybe changed to fetch from external source in future)

Reaction Kinetics

• Arrhenius Equation: Calculate rate constants with temperature dependence
• Eyring Equation: Transition state theory calculations
• Activation Energy: Determine Ea from experimental rate data
• Half-Life Calculations: Support for zero-, first-, and second-order reactions
• Complete Kinetics Analysis: Integrated analysis with multiple parameters

Display & Formatting

• Detailed Analysis Tables: Comprehensive thermodynamic data presentation
• Customizable Precision: Control decimal places and display modes

Installation

From Typst Universe (Recommended)

#import "@preview/energetium:0.1.0": *

Quick Start

Basic Thermodynamics Calculation

#import "@preview/energetium:0.1.0": *

// Combustion of methane: CH₄ + 2O₂ → CO₂ + 2H₂O
#let reactants = (("CH4", 1), ("O2", 2))
#let products = (("CO2", 1), ("H2O", 2))

#let analysis = analyze-reaction(reactants, products)
#display-analysis(analysis)

Detailed Reaction Analysis

#import "@preview/energetium:0.1.0": *

// Formation of ammonia: N₂ + 3H₂ → 2NH₃
#calculate-reaction(
  (("N2", 1), ("H2", 3)),
  (("NH3", 2)),
  temp: 298.15,
  show-details: true (or false),
  precision: 2
)

Kinetics Calculation

#import "@preview/energetium:0.1.0": *

// Calculate rate constant using Arrhenius equation
#let k = calc-rate-constant-arrhenius(
  1e13,      // Pre-exponential factor (A)
  50,        // Activation energy (kJ/mol)
  temp: 298.15
)

Rate constant: #format-result(k, precision: 3, scientific: true)

// Calculate half-life for first-order reaction
#let t_half = calc-half-life(k.value, order: 1)
Half-life: #format-result(t_half, precision: 2)

API Reference

Thermodynamics Functions

calc-reaction-enthalpy(reactants, products, data: thermo-data)

Calculate the enthalpy change of a reaction using Hess's Law.

Parameters:

• reactants: Array of tuples (formula, coefficient)
• products: Array of tuples (formula, coefficient)
• data: Optional custom thermodynamic data dictionary

Returns: Dictionary with value (number) and unit (string)

Example:

#let delta-h = calc-reaction-enthalpy(
  (("CH4", 1), ("O2", 2)),
  (("CO2", 1), ("H2O", 2))
)

calc-reaction-entropy(reactants, products, data: thermo-data)

Calculate the entropy change of a reaction.

Returns: Dictionary with entropy change in J/(mol·K)

calc-gibbs-energy(enthalpy, entropy, temp: 298.15)

Calculate Gibbs free energy: ΔG = ΔH - T·ΔS

Parameters:

• enthalpy: Enthalpy change (kJ/mol)
• entropy: Entropy change (J/(mol·K))
• temp: Temperature (K, default: 298.15)

Returns: Dictionary with ΔG in kJ/mol

calc-equilibrium-constant(gibbs-energy, temp: 298.15)

Calculate equilibrium constant from Gibbs free energy: K = exp(-ΔG / RT)

Returns: Dictionary with dimensionless K value

analyze-reaction(reactants, products, temp: 298.15, precision: 2)

Complete reaction analysis including ΔH°, ΔS°, ΔG°, and K.

Returns: Dictionary with all calculated values

calculate-reaction(reactants, products, temp: 298.15, show-details: true)

Quick reaction calculation with formatted output.

Kinetics Functions

calc-rate-constant-arrhenius(a, ea, temp: 298.15)

Calculate rate constant using Arrhenius equation: k = A·exp(-Ea/(R·T))

Parameters:

• a: Pre-exponential factor (frequency factor)
• ea: Activation energy (kJ/mol)
• temp: Temperature (K)

Returns: Dictionary with rate constant and unit

calc-rate-constant-eyring(delta-h-activation, delta-s-activation, temp: 298.15)

Calculate rate constant using Eyring equation (transition state theory).

Parameters:

• delta-h-activation: Enthalpy of activation (kJ/mol)
• delta-s-activation: Entropy of activation (J/(mol·K))
• temp: Temperature (K)

Returns: Dictionary with rate constant (s⁻¹)

calc-activation-energy(k1, t1, k2, t2)

Calculate activation energy from rate constants at two temperatures.

Parameters:

• k1, k2: Rate constants
• t1, t2: Temperatures (K)

Returns: Dictionary with Ea in kJ/mol

calc-half-life(k, order: 1, initial-conc: 1.0)

Calculate half-life for reactions of different orders.

Parameters:

• k: Rate constant
• order: Reaction order (0, 1, or 2)
• initial-conc: Initial concentration (required for 0th and 2nd order)

Returns: Dictionary with half-life in seconds

analyze-kinetics(a, ea, temp: 298.15, order: 1, precision: 2)

Complete kinetics analysis with multiple parameters.

Formatting Functions

format-number(value, precision: 2, scientific: auto)

Format numbers with optional scientific notation.

format-result(result, precision: 2, scientific: auto)

Format calculation results with values and units.

format-reaction(reactants, products)

Format chemical reaction equations nicely.

Data Access

get-substance-data(formula, data: thermo-data)

Get thermodynamic data for a specific substance.

Returns: Dictionary with delta_Hf, S, and delta_Gf

Examples

Example 1: Haber Process Analysis

#import "@preview/energetium:0.1.0": *
#import "@preview/typsium:0.3.0": ce

= Haber Process: #ce[N2 + 3H2 <=> 2NH3]

#calculate-reaction(
  (("N2", 1), ("H2", 3)),
  (("NH3", 2)),
  temp: 298.15,
  show-details: true
)

// At elevated temperature (500°C = 773.15 K)
== High Temperature Analysis

#let analysis_high = analyze-reaction(
  (("N2", 1), ("H2", 3)),
  (("NH3", 2)),
  temp: 773.15
)

#display-analysis(analysis_high)

Example 2: Enzyme Kinetics

#import "@preview/energetium:0.1.0": *

= Enzyme-Catalyzed Reaction Kinetics

#let kinetics = analyze-kinetics(
  1e12,           // Pre-exponential factor
  45,             // Activation energy (kJ/mol)
  temp: 310,      // Body temperature (37°C)
  order: 1,
  precision: 3
)

#display-kinetics(kinetics)

Example 3: Activation Energy Determination

#import "@preview/energetium:0.1.0": *

= Experimental Activation Energy Determination

Reaction: #ce[2NO2 → 2NO + O2]

*Experimental Data:*
- At 600 K: k = 0.54 M⁻¹s⁻¹
- At 700 K: k = 5.2 M⁻¹s⁻¹

#let ea = calc-activation-energy(0.54, 600, 5.2, 700)

*Calculated Activation Energy:* #format-result(ea, precision: 1)

Data Sources

The thermodynamic data included in this package is sourced from reliable chemistry references:

• NIST Chemistry WebBook
• CRC Handbook of Chemistry and Physics
• Standard thermodynamic tables

Development

Building from Source

Prerequisites

• Rust (latest stable version)
• wasm-pack
• Typst CLI

Build Steps

(if you really wish to build it yourself)

# Clone the repository
git clone https://github.com/Typsium/energetium.git
cd energetium

# Build the WebAssembly module
cd wasm
cargo build --target wasm32-unknown-unknown --release

# Copy the WASM file
cp target/wasm32-unknown-unknown/release/energetium_wasm.wasm ../energetium.wasm

# Test the package
cd ..
typst compile tests/test.typ

Contributing

Contributions are welcome! Please feel free to submit issues, feature requests, or pull requests.

Contribution Guidelines

1. Fork the repository
2. Create a feature branch (git checkout -b feature/amazing-feature)
3. Commit your changes (git commit -m 'Add some amazing feature')
4. Push to the branch (git push origin feature/amazing-feature)
5. Open a Pull Request

Code of Conduct

Please note that this project adheres to a Code of Conduct (not created yet). By participating, you are expected to uphold this code.

Roadmap coming s∞n

• Additional thermodynamic properties (heat capacity, etc.)
• More extensive substance database
• Electrochemistry calculations
• Phase equilibrium calculations
• Chemical equilibrium solvers
• Plotting capabilities for kinetics data
• Support for custom units

License

This project is licensed under the MIT License - see the LICENSE file for details.

Acknowledgments

• Built with Typst - A modern markup-based typesetting system
• WebAssembly acceleration powered by Rust
• Thermodynamic data from NIST and CRC sources

Support

• Documentation: Full documentation
• Issues: GitHub Issues
• Discussions: GitHub Discussions

Author

tryptophawa(β-吲哚基丙氨酸awa)

Project Status

This project is not under active development. The API and Database is under continuous improvement.