Index

A

Aassoc() (EosType method) Abroglie() (in module despasito.equations_of_state.saft.Aideal) Achain() (SaftType method), [1] activity_coefficient() (in module despasito.thermodynamics.calc) (in module despasito.thermodynamics.calculation_types) Afirst_order() (SaftType method), [1] Ahard_sphere() (SaftType method), [1]

Aideal() (EosType method) Aideal_contribution() (in module despasito.equations_of_state.saft.Aideal) Amonomer() (SaftType method), [1] append_data_file_path() (in module despasito.input_output.read_input) Asecond_order() (SaftType method), [1] assoc_site_indices() (in module despasito.equations_of_state.saft.Aassoc) Athird_order() (SaftType method)

B

basinhopping() (in module despasito.parameter_fitting.global_methods) batch_jobs() (in module despasito.utils.parallelization)

bracket_bounding_yi() (in module despasito.thermodynamics.calc) brute() (in module despasito.parameter_fitting.global_methods) bubble_pressure() (in module despasito.thermodynamics.calculation_types)

C

calc_a1ii() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_a1s() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_a1s_eff() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_assoc_matrices() (in module despasito.equations_of_state.saft.Aassoc) calc_Bkl() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_Bkl_eff() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_bonding_volume() (in module despasito.equations_of_state.saft.Aassoc) calc_bubble_pressure() (in module despasito.thermodynamics.calc) calc_component_averaged_properties() (SaftType method), [1] calc_composition_dependent_variables() (in module despasito.equations_of_state.saft.saft_toolbox) calc_da1iidrhos() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_da1sii_drhos() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_da2ii_1pchi_drhos() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_dBkl_drhos() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_dew_pressure() (in module despasito.thermodynamics.calc) calc_dkk() (in module despasito.equations_of_state.saft.saft_toolbox) calc_flash() (in module despasito.thermodynamics.calc) calc_fm() (SaftType static method) calc_g0HS() (SaftType method) calc_gdHS_assoc() (SaftType method) calc_gHS() (SaftType method) calc_gr_assoc() (SaftType method), [1] calc_gSW() (SaftType method) calc_hard_sphere_matricies() (in module despasito.equations_of_state.saft.saft_toolbox) calc_Iij() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) calc_KHS() (in module despasito.equations_of_state.saft.saft_toolbox)

calc_Kijklab() (SaftType method), [1] calc_liquid_composition() (in module despasito.thermodynamics.calc) calc_liquid_density() (in module despasito.thermodynamics.calc) calc_liquid_fugacity_coefficient() (in module despasito.thermodynamics.calc) calc_massi() (in module despasito.equations_of_state.eos_toolbox) calc_new_mole_fractions() (in module despasito.thermodynamics.calc) calc_Prange_xi() (in module despasito.thermodynamics.calc) calc_Prange_yi() (in module despasito.thermodynamics.calc) calc_saturation_properties() (in module despasito.thermodynamics.calc) calc_vapor_composition() (in module despasito.thermodynamics.calc) calc_vapor_density() (in module despasito.thermodynamics.calc) calc_vapor_fugacity_coefficient() (in module despasito.thermodynamics.calc) calc_zetax() (in module despasito.equations_of_state.saft.saft_toolbox) calc_zetaxstar() (in module despasito.equations_of_state.saft.saft_toolbox) central_difference() (in module despasito.utils.general_toolbox) check_bead_parameters() (in module despasito.equations_of_state.eos_toolbox) check_bounds() (EosTemplate method) (EosType method) check_length_dict() (in module despasito.utils.general_toolbox) check_parameter_bounds() (in module despasito.parameter_fitting.fit_functions) combining_rules() (in module despasito.equations_of_state.eos_toolbox) compute_obj() (in module despasito.parameter_fitting.fit_functions) consolidate_bounds() (in module despasito.parameter_fitting.fit_functions) constrain_Ki() (in module despasito.thermodynamics.calc) construct_dummy_bead_library() (in module despasito.equations_of_state.eos_toolbox) cross_interaction_from_dict() (in module despasito.equations_of_state.eos_toolbox)

D

Data (class in despasito.parameter_fitting.data_classes.flash) (class in despasito.parameter_fitting.data_classes.liquid_density) (class in despasito.parameter_fitting.data_classes.saturation_properties) (class in despasito.parameter_fitting.data_classes.solubility_parameter) (class in despasito.parameter_fitting.data_classes.TLVE) density_max() (EosTemplate method) (EosType method), [1] (SaftType method), [1] despasito.equations_of_state.combining_rule_types module despasito.equations_of_state.eos_toolbox module despasito.equations_of_state.saft.Aassoc module despasito.equations_of_state.saft.Aideal module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python module despasito.equations_of_state.saft.saft_toolbox module despasito.input_output.read_input module

despasito.input_output.write_output module despasito.parameter_fitting module despasito.parameter_fitting.constraint_types module despasito.parameter_fitting.fit_functions module despasito.parameter_fitting.global_methods module despasito.thermodynamics.calc module despasito.thermodynamics.calculation_types module despasito.utils.general_toolbox module despasito.utils.parallelization module dew_pressure() (in module despasito.thermodynamics.calculation_types) differential_evolution() (in module despasito.parameter_fitting.global_methods)

E

effective_packing_fraction() (SaftType method) end_pool() (MultiprocessingJob method) EosTemplate (class in despasito.equations_of_state.interface) EosType (class in despasito.equations_of_state.cubic.peng_robinson) (class in despasito.equations_of_state.saft.saft)

equilibrium_objective() (in module despasito.thermodynamics.calc) ExpDataTemplate (class in despasito.parameter_fitting.interface) extract_calc_data() (in module despasito.input_output.read_input) extract_property() (in module despasito.equations_of_state.eos_toolbox)

F

file2paramdict() (in module despasito.input_output.read_input) find_new_xi() (in module despasito.thermodynamics.calc) find_new_yi() (in module despasito.thermodynamics.calc) fit() (in module despasito.parameter_fitting)

flash() (in module despasito.thermodynamics.calculation_types) fugacity_coefficient() (EosTemplate method) (EosType method), [1] fugacity_test_1() (in module despasito.thermodynamics.calc) fugacity_test_2() (in module despasito.thermodynamics.calc)

G

g1() (SaftType method) g2() (SaftType method) gdHS() (SaftType method) geometric_mean() (in module despasito.equations_of_state.combining_rule_types)

global_minimization() (in module despasito.parameter_fitting.fit_functions) grid_minimization() (in module despasito.parameter_fitting.global_methods) guess_parameters() (EosTemplate method) (EosType method)

H

helmholtz_energy() (EosType method)

hildebrand_solubility() (in module despasito.thermodynamics.calc)

I

initial_guess() (in module despasito.parameter_fitting.fit_functions) initialize_constraints() (in module despasito.parameter_fitting.fit_functions) initialize_mp_handler() (in module despasito.utils.parallelization)

initiate_assoc_matrices() (in module despasito.equations_of_state.saft.Aassoc) initiate_eos() (in module despasito.equations_of_state) initiate_logger() (in module despasito) isiterable() (in module despasito.utils.general_toolbox)

J

json_to_dict() (in module despasito.input_output.read_input)

L

liquid_properties() (in module despasito.thermodynamics.calculation_types)

M

mean() (in module despasito.equations_of_state.combining_rule_types) mie_exponent() (in module despasito.equations_of_state.combining_rule_types) mixture_fugacity_coefficient() (in module despasito.thermodynamics.calc) module despasito.equations_of_state.combining_rule_types despasito.equations_of_state.eos_toolbox despasito.equations_of_state.saft.Aassoc despasito.equations_of_state.saft.Aideal despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python despasito.equations_of_state.saft.saft_toolbox despasito.input_output.read_input despasito.input_output.write_output despasito.parameter_fitting despasito.parameter_fitting.constraint_types despasito.parameter_fitting.fit_functions despasito.parameter_fitting.global_methods despasito.thermodynamics.calc despasito.thermodynamics.calculation_types despasito.utils.general_toolbox despasito.utils.parallelization

multipole() (in module despasito.equations_of_state.combining_rule_types) MultiprocessingJob (class in despasito.utils.parallelization)

O

obj_function_form() (in module despasito.parameter_fitting.fit_functions) objective() (Data method), [1], [2], [3], [4] (ExpDataTemplate method) objective_bubble_pressure() (in module despasito.thermodynamics.calc)

objective_dew_pressure() (in module despasito.thermodynamics.calc) objective_find_xi() (in module despasito.thermodynamics.calc) objective_find_yi() (in module despasito.thermodynamics.calc) objective_saturation_pressure() (in module despasito.thermodynamics.calc)

P

parameter_refresh() (EosType method), [1] (SaftType method), [1] partial_density_central_difference() (in module despasito.equations_of_state.eos_toolbox) pool_job() (MultiprocessingJob method) prefactor() (in module despasito.equations_of_state.saft.compiled_modules.ext_gamma_mie_python) pressure() (EosTemplate method) (EosType method), [1]

pressure_spline_error() (in module despasito.thermodynamics.calc) pressure_vs_volume_arrays() (in module despasito.thermodynamics.calc) pressure_vs_volume_plot() (in module despasito.thermodynamics.calc) pressure_vs_volume_spline() (in module despasito.thermodynamics.calc) process_bead_data() (in module despasito.input_output.read_input) process_exp_data() (in module despasito.input_output.read_input) process_exp_data_file() (in module despasito.input_output.read_input) process_param_fit_inputs() (in module despasito.input_output.read_input)

R

reduced_density() (SaftType method) reformat_output() (in module despasito.parameter_fitting.fit_functions)

remove_insignificant_components() (in module despasito.equations_of_state.eos_toolbox) residual_helmholtz_energy() (EosType method)

S

saft_type() (in module despasito.equations_of_state.saft.saft) SaftType (class in despasito.equations_of_state.saft.gamma_mie) (class in despasito.equations_of_state.saft.gamma_sw) saturation_properties() (in module despasito.thermodynamics.calculation_types) serial_job() (MultiprocessingJob static method)

set_defaults() (in module despasito.utils.general_toolbox) shgo() (in module despasito.parameter_fitting.global_methods) single_objective() (in module despasito.parameter_fitting.global_methods) solubility_parameter() (in module despasito.thermodynamics.calculation_types) solve_root() (in module despasito.utils.general_toolbox) square_well_berthelot() (in module despasito.equations_of_state.combining_rule_types)

T

thermo() (in module despasito.thermodynamics)

type1() (in module despasito.parameter_fitting.constraint_types)

U

update_parameter() (EosTemplate method) (EosType method), [1]

update_parameters() (Data method), [1], [2], [3], [4] (ExpDataTemplate method)

V

vapor_properties() (in module despasito.thermodynamics.calculation_types)

verify_eos() (in module despasito.thermodynamics.calculation_types) volumetric_geometric_mean() (in module despasito.equations_of_state.combining_rule_types)

W

weighted_mean() (in module despasito.equations_of_state.combining_rule_types) write_EOSparameters() (in module despasito.input_output.write_output)

writeout_fit_dict() (in module despasito.input_output.write_output) writeout_thermo_dict() (in module despasito.input_output.write_output)