use approx::assert_relative_eq; use feos::ideal_gas::Joback; use feos::pcsaft::{PcSaft, PcSaftParameters}; use feos_core::parameter::{IdentifierOption, Parameter, ParameterError}; use feos_core::si::*; use feos_core::{ Contributions, DensityInitialization, EquationOfState, IdealGas, PhaseEquilibrium, Residual, State, StateBuilder, }; use std::error::Error; use std::sync::Arc; use typenum::P3; fn propane_parameters() -> Result<(Arc, Arc), ParameterError> { let saft = Arc::new(PcSaftParameters::from_json( vec!["propane"], "tests/pcsaft/test_parameters.json", None, IdentifierOption::Name, )?); let joback = Arc::new(Joback::from_json( vec!["propane"], "tests/pcsaft/test_parameters_joback.json", None, IdentifierOption::Name, )?); Ok((saft, joback)) } #[test] fn temperature_volume() -> Result<(), Box> { let saft = Arc::new(PcSaft::new(propane_parameters()?.0)); let temperature = 300.0 * KELVIN; let volume = 1.5e-3 * METER.powi::(); let moles = MOL; let state = StateBuilder::new(&saft) .temperature(temperature) .volume(volume) .total_moles(moles) .build()?; assert_relative_eq!(state.volume, volume, max_relative = 1e-10); Ok(()) } #[test] fn temperature_density() -> Result<(), Box> { let saft = Arc::new(PcSaft::new(propane_parameters()?.0)); let temperature = 300.0 * KELVIN; let density = MOL / METER.powi::(); let state = StateBuilder::new(&saft) .temperature(temperature) .density(density) .build()?; assert_relative_eq!(state.density, density, max_relative = 1e-10); Ok(()) } #[test] fn temperature_total_moles_volume() -> Result<(), Box> { let saft = Arc::new(PcSaft::new(propane_parameters()?.0)); let temperature = 300.0 * KELVIN; let total_moles = MOL; let volume = METER.powi::(); let state = StateBuilder::new(&saft) .temperature(temperature) .volume(volume) .total_moles(total_moles) .build()?; assert_relative_eq!(state.volume, volume, max_relative = 1e-10); assert_relative_eq!(state.total_moles, total_moles, max_relative = 1e-10); Ok(()) } #[test] fn temperature_total_moles_density() -> Result<(), Box> { let saft = Arc::new(PcSaft::new(propane_parameters()?.0)); let temperature = 300.0 * KELVIN; let total_moles = MOL; let density = MOL / METER.powi::(); let state = StateBuilder::new(&saft) .temperature(temperature) .density(density) .total_moles(total_moles) .build()?; assert_relative_eq!(state.density, density, max_relative = 1e-10); assert_relative_eq!(state.total_moles, total_moles, max_relative = 1e-10); assert_relative_eq!(state.volume, total_moles / density, max_relative = 1e-10); Ok(()) } // Pressure constructors #[test] fn pressure_temperature() -> Result<(), Box> { let saft = Arc::new(PcSaft::new(propane_parameters()?.0)); let pressure = BAR; let temperature = 300.0 * KELVIN; let state = StateBuilder::new(&saft) .temperature(temperature) .pressure(pressure) .build()?; assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); Ok(()) } #[test] fn pressure_temperature_phase() -> Result<(), Box> { let saft = Arc::new(PcSaft::new(propane_parameters()?.0)); let pressure = BAR; let temperature = 300.0 * KELVIN; let state = StateBuilder::new(&saft) .temperature(temperature) .pressure(pressure) .liquid() .build()?; assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); Ok(()) } #[test] fn pressure_temperature_initial_density() -> Result<(), Box> { let saft = Arc::new(PcSaft::new(propane_parameters()?.0)); let pressure = BAR; let temperature = 300.0 * KELVIN; let state = StateBuilder::new(&saft) .temperature(temperature) .pressure(pressure) .initial_density(MOL / METER.powi::()) .build()?; assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); Ok(()) } #[test] fn pressure_enthalpy_vapor() -> Result<(), Box> { let (saft_params, joback) = propane_parameters()?; let saft = Arc::new(PcSaft::new(saft_params)); let eos = Arc::new(EquationOfState::new(joback, saft)); let pressure = 0.3 * BAR; let molar_enthalpy = 2000.0 * JOULE / MOL; let state = StateBuilder::new(&eos) .pressure(pressure) .molar_enthalpy(molar_enthalpy) .vapor() .build()?; assert_relative_eq!( state.molar_enthalpy(Contributions::Total), molar_enthalpy, max_relative = 1e-10 ); assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); let state = StateBuilder::new(&eos) .volume(state.volume) .temperature(state.temperature) .moles(&state.moles) .build()?; assert_relative_eq!( state.molar_enthalpy(Contributions::Total), molar_enthalpy, max_relative = 1e-10 ); assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); Ok(()) } #[test] fn density_internal_energy() -> Result<(), Box> { let (saft_params, joback) = propane_parameters()?; let saft = Arc::new(PcSaft::new(saft_params)); let eos = Arc::new(EquationOfState::new(joback, saft)); let pressure = 5.0 * BAR; let temperature = 315.0 * KELVIN; let total_moles = 2.5 * MOL; let state = StateBuilder::new(&eos) .pressure(pressure) .temperature(temperature) .total_moles(total_moles) .build()?; let molar_internal_energy = state.molar_internal_energy(Contributions::Total); let state_nvu = StateBuilder::new(&eos) .volume(state.volume) .molar_internal_energy(molar_internal_energy) .total_moles(total_moles) .build()?; assert_relative_eq!( molar_internal_energy, state_nvu.molar_internal_energy(Contributions::Total), max_relative = 1e-10 ); assert_relative_eq!(temperature, state_nvu.temperature, max_relative = 1e-10); assert_relative_eq!(state.density, state_nvu.density, max_relative = 1e-10); Ok(()) } #[test] fn pressure_enthalpy_total_moles_vapor() -> Result<(), Box> { let (saft_params, joback) = propane_parameters()?; let saft = Arc::new(PcSaft::new(saft_params)); let eos = Arc::new(EquationOfState::new(joback, saft)); let pressure = 0.3 * BAR; let molar_enthalpy = 2000.0 * JOULE / MOL; let total_moles = 2.5 * MOL; let state = StateBuilder::new(&eos) .pressure(pressure) .molar_enthalpy(molar_enthalpy) .total_moles(total_moles) .vapor() .build()?; assert_relative_eq!( state.molar_enthalpy(Contributions::Total), molar_enthalpy, max_relative = 1e-10 ); assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); let state = StateBuilder::new(&eos) .volume(state.volume) .temperature(state.temperature) .total_moles(state.total_moles) .build()?; assert_relative_eq!( state.molar_enthalpy(Contributions::Total), molar_enthalpy, max_relative = 1e-10 ); assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); Ok(()) } #[test] fn pressure_entropy_vapor() -> Result<(), Box> { let (saft_params, joback) = propane_parameters()?; let saft = Arc::new(PcSaft::new(saft_params)); let eos = Arc::new(EquationOfState::new(joback, saft)); let pressure = 0.3 * BAR; let molar_entropy = -2.0 * JOULE / MOL / KELVIN; let state = StateBuilder::new(&eos) .pressure(pressure) .molar_entropy(molar_entropy) .vapor() .build()?; assert_relative_eq!( state.molar_entropy(Contributions::Total), molar_entropy, max_relative = 1e-10 ); assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); let state = StateBuilder::new(&eos) .volume(state.volume) .temperature(state.temperature) .moles(&state.moles) .build()?; assert_relative_eq!( state.molar_entropy(Contributions::Total), molar_entropy, max_relative = 1e-10 ); assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); Ok(()) } #[test] fn temperature_entropy_vapor() -> Result<(), Box> { let (saft_params, joback) = propane_parameters()?; let saft = Arc::new(PcSaft::new(saft_params)); let eos = Arc::new(EquationOfState::new(joback, saft)); let pressure = 3.0 * BAR; let temperature = 315.15 * KELVIN; let total_moles = 3.0 * MOL; let state = StateBuilder::new(&eos) .temperature(temperature) .pressure(pressure) .total_moles(total_moles) .build()?; let s = State::new_nts( &eos, temperature, state.molar_entropy(Contributions::Total), &state.moles, DensityInitialization::None, )?; assert_relative_eq!( state.molar_entropy(Contributions::Total), s.molar_entropy(Contributions::Total), max_relative = 1e-10 ); assert_relative_eq!(state.density, s.density, max_relative = 1e-10); Ok(()) } fn assert_multiple_states( states: &[(&State, &str)], pressure: Pressure, enthalpy: MolarEnergy, entropy: MolarEntropy, density: Density, max_relative: f64, ) { for (s, name) in states { println!("State: {}", name); assert_relative_eq!(s.density, density, max_relative = max_relative); assert_relative_eq!( s.pressure(Contributions::Total), pressure, max_relative = max_relative ); assert_relative_eq!( s.molar_enthalpy(Contributions::Total), enthalpy, max_relative = max_relative ); assert_relative_eq!( s.molar_entropy(Contributions::Total), entropy, max_relative = max_relative ); } } #[test] fn test_consistency() -> Result<(), Box> { let (saft_params, joback) = propane_parameters()?; let saft = Arc::new(PcSaft::new(saft_params)); let eos = Arc::new(EquationOfState::new(joback, saft)); let temperatures = [350.0 * KELVIN, 400.0 * KELVIN, 450.0 * KELVIN]; let pressures = [1.0 * BAR, 2.0 * BAR, 3.0 * BAR]; for (&temperature, &pressure) in temperatures.iter().zip(pressures.iter()) { let state = StateBuilder::new(&eos) .pressure(pressure) .temperature(temperature) .build()?; assert_relative_eq!( state.pressure(Contributions::Total), pressure, max_relative = 1e-10 ); println!( "temperature: {}\npressure: {}\ndensity: {}", temperature, pressure, state.density ); let molar_enthalpy = state.molar_enthalpy(Contributions::Total); let molar_entropy = state.molar_entropy(Contributions::Total); let density = state.density; let state_tv = StateBuilder::new(&eos) .temperature(temperature) .density(density) .build()?; let vle = PhaseEquilibrium::pure(&eos, temperature, None, Default::default()); let builder = if let Ok(ps) = vle { let p_sat = ps.liquid().pressure(Contributions::Total); if pressure > p_sat { StateBuilder::new(&eos).liquid() } else { StateBuilder::new(&eos).vapor() } } else { StateBuilder::new(&eos).vapor() }; let state_ts = builder .clone() .temperature(temperature) .molar_entropy(molar_entropy) .build()?; let state_ps = builder .clone() .pressure(pressure) .molar_entropy(molar_entropy) .build()?; dbg!("ph"); let state_ph = builder .clone() .pressure(pressure) .molar_enthalpy(molar_enthalpy) .build()?; dbg!("th"); let state_th = builder .clone() .temperature(temperature) .molar_enthalpy(molar_enthalpy) .build()?; dbg!("assertions"); assert_multiple_states( &[ (&state_ph, "p, h"), (&state_tv, "T, V"), (&state_ts, "T, s"), (&state_th, "T, h"), (&state_ps, "p, s"), ], pressure, molar_enthalpy, molar_entropy, density, 1e-7, ); } Ok(()) }