README
E
VleError
- ::newActivityFlashResult::new
- ::idealActivityModel::ideal
- ::is_in_rangeAntoine::is_in_range
- ::newAntoine::new
- ::pressure_barAntoine::pressure_bar
- ::pressure_bar_checkedAntoine::pressure_bar_checked
T
AntoineFitResult
- ::newAntoineObservation::new
- ::newBenchmarkPoint::new
T
BenchmarkSummary
- ::newBinarySplitResult::new
- ::boiling_temperature_kClausiusClapeyron::boiling_temperature_k
- ::is_in_rangeClausiusClapeyron::is_in_range
- ::newClausiusClapeyron::new
- ::pressure_barClausiusClapeyron::pressure_bar
- ::pressure_change_ratioClausiusClapeyron::pressure_change_ratio
- ::newComponent::new
- ::saturation_pressure_barComponent::saturation_pressure_bar
T
CorrelationComparison
- ::newDippr101::new
- ::pressure_barDippr101::pressure_bar
- ::newEnergyFlashResult::new
T
EquilibriumAudit
- ::newEquilibriumPoint::new
T
EquilibriumProfilePoint
- ::boiling_temperature_kExtendedAntoine::boiling_temperature_k
- ::is_in_rangeExtendedAntoine::is_in_range
- ::newExtendedAntoine::new
- ::pressure_barExtendedAntoine::pressure_bar
- ::pressure_bar_checkedExtendedAntoine::pressure_bar_checked
- ::newFlashResult::new
T
GridSpacing
- ::derivativeHeatCapacityPolynomial::derivative
- ::evaluateHeatCapacityPolynomial::evaluate
- ::integralHeatCapacityPolynomial::integral
- ::is_in_rangeHeatCapacityPolynomial::is_in_range
- ::newHeatCapacityPolynomial::new
T
KValueDiagnostics
T
MatrixStatistics
T
MulticomponentActivityModel
- ::newNrtlBinary::new
- ::newNrtlMatrix::new
- ::newParameterRecord::new
T
ParameterValidationReport
T
PhaseKind
- ::newPhasePoint::new
T
PhaseRegime
- ::newPurePressureBenchmark::new
T
ResidualMetrics
T
SensitivityPoint
T
ShortcutColumnResult
- ::newSolidSolubility::new
- ::newSolverOptions::new
- ::newSolverReport::new
- ::newThermoProperty::new
- ::newTieLine::new
- ::newUniquacBinary::new
- ::newUniquacComponent::new
- ::newUniquacMatrix::new
T
ValidationSummary
- ::newWagner::new
- ::pressure_barWagner::pressure_bar
- ::newWilsonBinary::new
- ::newWilsonMatrix::new
V
acetone
V
acetone_chloroform
V
acetone_chloroform_nrtl
V
acetone_thermo_property
V
activity_coefficients
V
activity_flash_is_two_phase
V
activity_flash_k_error
V
activity_flash_material_balance_error
V
activity_flash_phase_fractions
V
activity_flash_residual
V
antoine_fit_is_reasonable
V
antoine_fit_mean_absolute_error
V
antoine_fit_predict_many
V
antoine_fit_pressure_bar
V
antoine_fit_residuals
V
argmax_component
V
argmin_component
V
atm_to_bar
V
audit_activity_flash
V
audit_equilibrium_point
V
audit_error_budget
V
audit_flash_result
V
average_heat_capacity
V
bar_to_atm
V
bar_to_kpa
V
bar_to_mmhg
V
bar_to_pascal
V
benchmark_error_percent
V
benchmark_is_within_pressure_tolerance
V
benchmark_prediction_from_component
V
benchmark_pressure_error
V
benchmark_summary_error_budget
V
benchmark_summary_is_successful
V
benzene
V
benzene_thermo_property
V
benzene_toluene
V
benzene_toluene_benchmarks
V
benzene_toluene_uniquac
V
benzoic_acid_in_water_demo
V
binary_composition_grid
V
binary_equilibrium_x
V
binary_equilibrium_y
V
blend_compositions
V
bubble_curve_binary
V
bubble_pressure_bar
V
bubble_pressure_composition_sensitivity
V
bubble_pressure_multicomponent
V
bubble_pressure_temperature_sensitivity
V
bubble_temperature_k
V
bubble_temperature_multicomponent
V
celsius_to_kelvin
V
chloroform
V
chloroform_thermo_property
V
classify_phase_regime
V
combine_independent_uncertainties
V
combine_streams
V
compare_antoine_to_dippr
V
compare_antoine_to_wagner
V
compare_pressure_correlations
V
component_liquid_enthalpy
V
component_phase_enthalpy
V
component_recovery
V
component_vapor_enthalpy
V
componentwise_product
V
componentwise_quotient
V
composition_entropy
V
composition_is_valid
V
composition_l1_distance
V
composition_l2_distance
V
composition_maximum
V
composition_minimum
V
composition_normalization_error
V
correlation_maximum_relative_difference
V
correlation_mean_relative_difference
V
correlation_relative_difference
V
curve_compositions_sum_to_one
V
curve_pressure_span
V
curve_temperature_span
V
cyclohexane
V
cyclohexane_thermo_property
V
demo_acetone_chloroform_nrtl
V
demo_benzene_toluene_bubble
V
demo_benzene_toluene_relative_volatility
V
demo_ethanol_water_wilson
V
dew_curve_binary
V
dew_pressure_bar
V
dew_pressure_multicomponent
V
dew_temperature_k
V
dew_temperature_multicomponent
V
distribution_ratio
V
equilibrium_curve_slope
V
equilibrium_point_is_valid
V
estimate_vapor_fraction_from_enthalpy
V
ethanol
V
ethanol_thermo_property
V
ethanol_water
V
ethanol_water_wilson
V
ethyl_acetate
V
ethyl_acetate_thermo_property
V
evaluate_pure_pressure_catalog
V
fenske_minimum_stages
V
finite_difference_condition_number
V
finite_difference_derivative
V
fit_antoine
V
flash_enthalpy_at_temperature
V
flash_isenthalpic_ideal
V
flash_isothermal_activity
V
flash_isothermal_ideal
V
forward_difference_derivative
V
generate_equilibrium_profile
V
grid_is_well_formed
V
grid_spacing
V
heat_capacity_change
V
henry_k_value
V
hexane_cyclohexane_benzene
V
integrate_trapezoid
V
joule_to_kilojoule
V
k_value_diagnostics
V
k_value_is_near_ideal
V
k_value_span
V
k_value_stability_margin
V
k_value_tangent_plane_proxy
V
k_values
V
kelvin_to_celsius
V
kilojoule_to_joule
V
kpa_to_bar
V
latent_energy_fraction
V
latent_heat_at
V
lever_rule_fraction
V
linear_interpolate
V
liquid_sensible_heat_capacity
V
mass_flow_to_molar_flow
V
mass_to_molar_fractions
V
material_balance_error
V
matrix_add
V
matrix_column_sums
V
matrix_determinant_2x2
V
matrix_diagonal
V
matrix_frobenius_norm
V
matrix_identity
V
matrix_is_symmetric
V
matrix_quadratic_form
V
matrix_row_sums
V
matrix_scale
V
matrix_statistics
V
matrix_subtract
V
matrix_trace
V
matrix_transpose
V
matrix_vector_product
V
max_abs_value
V
maximum_absolute_error
V
mean_absolute_error
V
mean_k_value
V
merge_validation_summaries
V
methanol
V
methanol_thermo_property
V
methanol_water
V
metrics_summary
V
minimum_reflux_ratio_binary
V
mixture_energy_gap
V
mixture_liquid_enthalpy
V
mixture_molecular_weight
V
mixture_phase_enthalpy
V
mixture_vapor_enthalpy
V
mmhg_to_bar
V
molar_flow_to_mass_flow
V
molar_to_mass_fractions
V
mole_fractions_to_partial_pressures
V
monotonicity_violations
V
multicomponent_activity_coefficients
V
n_hexane
V
n_hexane_thermo_property
V
normalize
V
normalized_bias
V
normalized_sensitivity
V
operating_line_gap
V
operating_line_y
V
parameter_catalog_is_valid
V
parameter_catalog_sources
V
parameter_catalog_units
V
parameter_is_near_lower_bound
V
parameter_is_near_upper_bound
V
parameter_range_width
V
parameter_record_value
V
parameter_records_for_component
V
parameter_records_in_unit
V
parameter_records_with_source
V
parameter_relative_position
V
partial_pressures_to_mole_fractions
V
pascal_to_bar
V
perturb_value
V
phase_energy_gap
V
phase_regime_label
V
phase_split_is_balanced
V
phase_split_residual
V
pressure_catalog_components
V
pressure_catalog_summary
V
pressure_sensitivity_ratio
V
pressure_uncertainty_from_temperature
V
profile_area
V
profile_average_gap
V
profile_gap_integral
V
profile_interpolate
V
profile_is_ordered
V
profile_maximum_gap
V
profile_minimum_gap
V
profile_operating_line_crossings
V
profile_points_above_operating_line
V
profile_separation_index
V
public_parameter_catalog
V
public_thermo_property_catalog
V
pure_pressure_benchmarks
V
q_line_intersection
V
quality_gate
V
raoult_k_value
V
reconstruct_phase_feed
V
relative_error
V
relative_sensitivity_from_perturbation
V
relative_volatility
V
residual_metrics
V
residual_vector
V
root_mean_square_error
V
sample_polynomial
V
saturation_pressure_sensitivity
V
saturation_pressures_bar
V
scale_composition
V
sensible_energy_between
V
sensitivity_is_monotone_positive
V
sensitivity_profile_maximum
V
sensitivity_profile_mean
V
shortcut_distillation_binary
V
solve_bisection
V
solve_newton
V
split_binary_stream
V
split_stream_by_fraction
V
stream_component_flows
V
stream_composition_from_flows
V
stream_total_moles
V
summarize_pressure_benchmarks
V
summarize_vle_benchmarks
V
symmetric_perturbations
V
temperature_sensitivity_profile
V
toluene
V
toluene_thermo_property
V
validate_array_length
V
validate_binary_parameters
V
validate_component_name
V
validate_composition_for_model
V
validate_correlation_pair
V
validate_k_values
V
validate_molecular_weights
V
validate_parameter_records
V
validate_phase_point
V
validate_pressure_prediction
V
validate_pressure_range
V
validate_property_catalog
V
validate_solver_options
V
validate_source_metadata
V
validate_square_matrix
V
validate_temperature_delta
V
validate_temperature_range
V
validate_thermo_inputs
V
validate_thermo_property
V
validate_unit_name
V
validation_has_errors
V
validation_has_warning
V
validation_is_strict
V
validation_message_count
V
validation_risk_score
V
validation_score_passes
V
validation_summary_is_empty
V
van_t_hoff_solid_solubility
V
vapor_sensible_heat_capacity
V
vector_distance
V
water
V
water_thermo_property
V
watson_latent_heat
V
watt_to_joule_per_second
V
watts_per_mol_to_joules_per_mol
V
weighted_average
V
weighted_phase_enthalpy
V
weighted_rms

moonbit-vle

MoonBit vapor-liquid equilibrium toolkit with Raoult, Henry, Wilson, NRTL and UNIQUAC helpers.

vle

lle

sle

thermodynamics

phase-equilibrium

moonbit

Download zip

Author

Zxy666668

Version

0.2.2

License

Apache-2.0

Repository

github.com/Zxy666668/moonbit-vle

Last updated

2 months ago

Downloads

No dependencies

#moonbit-vle

moonbit-vle is a reusable MoonBit toolkit for vapor–liquid equilibrium (VLE) and adjacent phase-equilibrium calculations. It targets teaching tools, small process-simulation components, property-correlation experiments, and portable WebAssembly/native applications. The library keeps molecular structure processing out of scope: callers provide component and parameter data, and the calculation layer returns reproducible equilibrium results.

#Core capabilities

Antoine, extended Antoine, DIPPR-101, Wagner, and Clausius–Clapeyron vapor-pressure correlations.
Raoult-law and Henry-law K values, bubble/dew pressure and temperature calculations.
Ideal Rachford–Rice flash and multicomponent activity-coefficient flash with Wilson, NRTL, and UNIQUAC models.
Binary and multicomponent activity matrices with dimension and parameter diagnostics.
Heat-capacity, latent-heat, liquid/vapor enthalpy, and ideal isenthalpic flash helpers.
Binary and multicomponent phase-envelope grids, equilibrium profiles, material balances, Fenske/reflux estimates, and sensitivity analysis.
Deterministic Antoine parameter fitting, property catalogs, source-labelled fixtures, benchmark reports, and audit APIs.

#Quick start

Add the module to a MoonBit project, or use the repository as a root module:

moon update
moon check --target all
moon test --target all

The public API is designed around normalized compositions and explicit units. Temperatures are kelvin and pressures are bar unless a function name or parameter says otherwise.

///|
test {
  let point = @moonbit-vle.bubble_temperature_k(
    @moonbit-vle.benzene_toluene(),
    [0.45, 0.55],
    1.01325,
    low_k=340.0,
    high_k=390.0,
  )
  inspect(
    point.temperature_k > 360.0 && point.temperature_k < 370.0,
    content="true",
  )
}

#CLI demo

The executable runs a benzene/toluene bubble-point calculation, an ideal activity flash, a material-balance audit, and the pure-pressure benchmark catalog:

moon run cmd/main --target wasm-gc

The demo is deterministic, so it can be used as a smoke test in local development or in a release checklist.

#API examples

Ideal and non-ideal bubble pressure:

///|
test {
  let components = @moonbit-vle.ethanol_water()
  let ideal = @moonbit-vle.bubble_pressure_bar(components, [0.4, 0.6], 351.15)
  let wilson = @moonbit-vle.bubble_pressure_bar(
    components,
    [0.4, 0.6],
    351.15,
    model=@moonbit-vle.ethanol_water_wilson(),
  )
  inspect(ideal.pressure_bar > 0.0, content="true")
  inspect(wilson.pressure_bar > ideal.pressure_bar, content="true")
}

Multicomponent activity flash:

///|
test {
  let matrix = @moonbit-vle.WilsonMatrix::new(
    lambda=[[1.0, 0.8], [1.2, 1.0]],
    source="example parameters",
  )
  let result = @moonbit-vle.flash_isothermal_activity(
    @moonbit-vle.benzene_toluene(),
    [0.5, 0.5],
    370.0,
    1.01325,
    @moonbit-vle.MulticomponentActivityModel::Wilson(matrix),
  )
  inspect(result.converged, content="true")
}

#Architecture

The root package is split by responsibility:

types.mbt defines public result records, error constructors, solver options, and provenance-bearing data records.
vapor_pressure.mbt, correlations.mbt, and properties.mbt implement property models and checked evaluation.
activity_models.mbt, equilibrium.mbt, flash.mbt, and flash_nonideal.mbt implement phase-equilibrium calculations.
solvers.mbt, units_composition.mbt, stability.mbt, and validation.mbt provide reusable numerical and input-safety infrastructure.
energy.mbt, phase_envelope.mbt, process_calculations.mbt, and distillation_profiles.mbt cover process-calculation workflows.
regression.mbt, catalog.mbt, benchmark_report.mbt, matrix_audit.mbt, and sensitivity.mbt support parameter fitting, diagnostics, reproducibility, and review.
cmd/main contains the runnable smoke-test demo.

All public calculations use explicit errors for invalid ranges, dimensions, fractions, and solver failures. Correlation records carry source and range metadata so that callers can choose checked or exploratory evaluation.

#Benchmarks

The repository includes rounded, source-labelled pure-property reference points and a benzene/toluene VLE fixture. They are regression fixtures and examples, not a licensed process-design database. Run the deterministic benchmark demo:

moon run cmd/main --target wasm-gc

For a detailed explanation of units, tolerances, prediction error, and source handling, see docs/benchmark-methodology.md.

#Tests and quality checks

The test suite covers success paths, pure-phase limits, matrix dimensions, correlation ranges, solver bracketing and convergence, material balances, enthalpy paths, parameter fitting, source validation, sensitivity, and malformed inputs. The canonical local checks are:

moon fmt --check
moon check --deny-warn --target all
moon build --target all
moon test --deny-warn --target all
moon test --target native
moon info
git diff --exit-code

Coverage can be inspected with:

moon test --enable-coverage --target native
moon coverage report -f summary
moon coverage analyze

#Continuous integration

GitHub Actions installs the current MoonBit CLI on Linux, macOS, and Windows, then checks formatting, all backends, builds, tests, native tests, coverage, and generated interface files. The publish workflow is manual and performs the same prepublish checks before calling moon publish; credentials are supplied only through repository secrets.

#Data and limitations

Built-in Antoine constants are public-reference or educationally rounded records with notes and temperature ranges. Binary interaction parameters are explicitly labelled examples. Replace them with validated data for design work, and preserve the source, units, fitted range, and redistribution rights when adding new records. The current activity flash uses successive substitution; strongly associating, electrolyte, reactive, and high-pressure EOS cases are outside its supported scope.

#License

Apache-2.0. See LICENSE.

moonbit-vle

#moonbit-vle

#Core capabilities

#Quick start

#CLI demo

#API examples

#Architecture

#Benchmarks

#Tests and quality checks

#Continuous integration

#Data and limitations

#License

#VleError

#ActivityFlashResult

#ActivityFlashResult::new

#ActivityModel

#ActivityModel::ideal

#Antoine

#Antoine::is_in_range

#Antoine::new

#Antoine::pressure_bar

#Antoine::pressure_bar_checked

#AntoineFitResult

#AntoineObservation

#AntoineObservation::new

#BenchmarkPoint

#BenchmarkPoint::new

#BenchmarkSummary

#BinarySplitResult

#BinarySplitResult::new

#ClausiusClapeyron

#ClausiusClapeyron::boiling_temperature_k

#ClausiusClapeyron::is_in_range

#ClausiusClapeyron::new

#ClausiusClapeyron::pressure_bar

#ClausiusClapeyron::pressure_change_ratio

#Component

#Component::new

#Component::saturation_pressure_bar

#CorrelationComparison

#Dippr101

#Dippr101::new

#Dippr101::pressure_bar

#EnergyFlashResult

#EnergyFlashResult::new

#EquilibriumAudit

#EquilibriumPoint

#EquilibriumPoint::new

#EquilibriumProfilePoint

#ExtendedAntoine

#ExtendedAntoine::boiling_temperature_k

#ExtendedAntoine::is_in_range

#ExtendedAntoine::new

#ExtendedAntoine::pressure_bar

#ExtendedAntoine::pressure_bar_checked

#FlashResult

#FlashResult::new

#GridSpacing

#HeatCapacityPolynomial

#HeatCapacityPolynomial::derivative

#HeatCapacityPolynomial::evaluate

#HeatCapacityPolynomial::integral

#HeatCapacityPolynomial::is_in_range

#HeatCapacityPolynomial::new

#KValueDiagnostics

#MatrixStatistics

#MulticomponentActivityModel

#NrtlBinary

#NrtlBinary::new

#NrtlMatrix

#NrtlMatrix::new

#ParameterRecord

#ParameterRecord::new

#ParameterValidationReport

#PhaseKind

#PhasePoint

#PhasePoint::new

#PhaseRegime

#PurePressureBenchmark

#PurePressureBenchmark::new

VleError

ActivityFlashResult

ActivityFlashResult::new

ActivityModel

ActivityModel::ideal

Antoine

Antoine::is_in_range

Antoine::new

Antoine::pressure_bar

Antoine::pressure_bar_checked

AntoineFitResult

AntoineObservation

AntoineObservation::new

BenchmarkPoint

BenchmarkPoint::new

BenchmarkSummary

BinarySplitResult

BinarySplitResult::new

ClausiusClapeyron

ClausiusClapeyron::boiling_temperature_k

ClausiusClapeyron::is_in_range

ClausiusClapeyron::new

ClausiusClapeyron::pressure_bar

ClausiusClapeyron::pressure_change_ratio

Component

Component::new

Component::saturation_pressure_bar

CorrelationComparison

Dippr101

Dippr101::new

Dippr101::pressure_bar

EnergyFlashResult

EnergyFlashResult::new

EquilibriumAudit

EquilibriumPoint

EquilibriumPoint::new

EquilibriumProfilePoint

ExtendedAntoine

ExtendedAntoine::boiling_temperature_k

ExtendedAntoine::is_in_range

ExtendedAntoine::new

ExtendedAntoine::pressure_bar

ExtendedAntoine::pressure_bar_checked

FlashResult

FlashResult::new

GridSpacing

HeatCapacityPolynomial

HeatCapacityPolynomial::derivative

HeatCapacityPolynomial::evaluate

HeatCapacityPolynomial::integral

HeatCapacityPolynomial::is_in_range

HeatCapacityPolynomial::new

KValueDiagnostics

MatrixStatistics

MulticomponentActivityModel

NrtlBinary

NrtlBinary::new

NrtlMatrix

NrtlMatrix::new

ParameterRecord

ParameterRecord::new

ParameterValidationReport

PhaseKind

PhasePoint

PhasePoint::new

PhaseRegime

PurePressureBenchmark

PurePressureBenchmark::new

ResidualMetrics

SensitivityPoint

ShortcutColumnResult

SolidSolubility

SolidSolubility::new

SolverOptions

SolverOptions::new

SolverReport

SolverReport::new

ThermoProperty

ThermoProperty::new

TieLine