CRSManager

This submodule facilitate the creation, execution, and output processes for mutiple crsJob and is intended to be used in conjunction with the pyCRS.database module.

class pyCRS.CRSManager.CRSSystem

This class is designed to manage multiple instances of the CRSMixture class, facilitating the creation, execution, and output processes.

A CRSSsytem instance can create mutiple CRSMixute instance associated with its mixture attribute by add_compound method. The resulting mutiple CRSResults will be stored in its outputs attribute. This functionality requires the concurrent use of the pyCRS.database module.

num_mix

The numbers of mixture

Type

int

mixture

A list of CRSMixture class

Type

list of |CRSMixture|

outputs

A list of CRSResults class corresponding to the each CRSMixture in the mixture

Type

list of |CRSResults|

add_Mixture(mixture: dict, temperature=298.15, problem_type='activitycoef', database='my_coskf_db.db', method='COSMORS', pressure=1.01325, jobname=None, conformer=False, massfraction=False, density_corr=False, vp_corr=False, solute='solid', iso='isotherm', additional_sett=None, multi_species=None)

Add a new CRSMixture to the mixture attribute in CRSSystem class

Parameters

mixture (dictionary) – A dictionary representing the composition of the mixture, where keys are Identifiers and values are mole fractions or mass fractions.

Keyword Arguments

  • temperature (float) – The temperature in Kelvin. Default is 298.15K.

  • problem_type (str) – The type of problem for the calculation. Default is ‘activitycoef’.

  • database (str) – The fullpath of a COSKFDatabase. Default is ‘my_coskf_db.db’.

  • method (str) – A str indicating the version of COSMORS or COSMOSAC to be used. Default is ‘COSMORS’.

  • pressure (float) – The pressure in bar. Default is 1.01325bar

  • jobname (str) – The name of the job and the directory within plam_workdir. Defaults to “crsJob_0”, “crsJob_1”, etc.

  • conformer (bool) – A boolean indicating if multiple conformers are used in COSMO-RS. Default is False.

  • massfraction (bool) – A boolean indicating if the input fraction is a mass fraction. Default is False.

  • density_corr (bool) – A boolean indicating whether to correct the volume of the compound using the density of the pure compound. Default is False, indicating the COSMO volume will be used instead.

  • vp_corr (bool) – A boolean indicating whether to correct the gas phase chemical potentail using the vapor pressure. Default is False.

  • solute (str) – A str indicating the solute state to be ‘solid’, ‘gas’ or ‘liquid’, applicable to problem type SOLUBILITY and PURESOLUBILITY. Default is ‘solid’.

  • iso (str) – A str indicating the calculation condition to be ‘isotherm’, ‘isobar’ or ‘flashpoint’, applicable to problem types BINMIXCOEF, TERNARYMIX and COMPOSITIONLINE. Default is ‘isotherm’

  • additional_sett (|Settings|) – A Settings object that allows for additional customized settings.

  • multi_species (dictionary) – A dictionary representing multi-species settings, where keys are Identifiers and values are Settings objects

Note

The identifiers for a compound can be the name, the CAS number, or the chemical identifier stored in the pyCRS.database. When searching in the database, the input string will be converted to lowercase, except when it starts with ‘InChI’.

The available problem types is listed below.

problem_type value

Problem type

ACTIVITYCOEF

Activity Coefficient

BINMIXCOEF

Binary mixture LLE/VLE

TERNARYMIX

Ternary mixture LLE/VLE

COMPOSITIONLINE

Solvent composition line interpolation

SOLUBILITY

Solubility calculation in a mixed solvent

PURESOLUBILITY

Solubility calculation in a pure solvent

LOGP

Partition coefficient calculation

VAPORPRESSURE

Vapor pressure calculation for a mixed solvent

PUREVAPORPRESSURE

Vapor pressure calculation for a pure solvent

BOILINGPOINT

Boiling point calculation for a mixture

PUREBOILINGPOINT

Boiling point calculation for a pure solvent(s)

FLASHPOINT

Flashpoint calculation for a mixture

SIGMAPROFILE

Sigma profile calculation for a mixture

PURESIGMAPROFILE

Sigma profile calculation for a pure component(s)

SIGMAPOTENTIAL

Sigma potential calculation for a mixture

PURESIGMAPOTENTIAL

Sigma potential calculation for a pure component(s)
get_activity_coefficients(idx=None)

Return the activity coefficient of all CRSMixture or the ith CRSMixture.

Keyword Arguments

idx (interger) – Index of the specific CRSMixture to be returned

runCRSJob()

Run all CRSJob``_ in each ``CRSMixture

class pyCRS.CRSManager.CRSMixture(**kwargs)

This class is used to generate the CRSJob class

CRSJob

The CRSJob class.

Type

|CRSJob|

mixture

A dictionary representing the composition of the mixture, where keys are Identifiers and values are mole fractions or mass fractions.

Type

dictionary

temperature

The temperature in Kelvin. Default is 298.15K.

Type

float

problem_type

The type of problem for the calculation. Default is ‘activitycoef’.

Type

str

database

The fullpath of a COSKFDatabase. Default is ‘my_coskf_db.db’.

Type

str

method

A str indicating the version of COSMORS or COSMOSAC to be used. Default is ‘COSMORS’.

Type

str

pressure

The pressure in bar. Default is 1.01325bar

Type

float

jobname

The name of the job and the directory within plam_workdir. Defaults to “crsJob_0”, “crsJob_1”, etc.

Type

str

conformer

A boolean indicating if multiple conformers are used in COSMO-RS. Default is False.

Type

bool

massfraction

A boolean indicating if the input fraction is a mass fraction. Default is False.

Type

bool

density_corr

A boolean indicating whether to correct the volume of the compound using the density of the pure compound. Default is False, indicating the COSMO volume will be used instead.

Type

bool

vp_corr

A boolean indicating whether to correct the gas phase chemical potentail using the vapor pressure. Default is False.

Type

bool

solute

A str indicating the solute state to be ‘solid’, ‘gas’ or ‘liquid’, applicable to problem type SOLUBILITY and PURESOLUBILITY. Default is ‘solid’.

Type

str

iso

A str indicating the calculation condition to be ‘isotherm’, ‘isobar’ or ‘flashpoint’, applicable to problem types BINMIXCOEF, TERNARYMIX and COMPOSITIONLINE. Default is ‘isotherm’

Type

str

additional_sett

A Settings object that allows for additional customized settings.

Type

|Settings|

multi_species

A dictionary representing multi-species settings, where keys are Identifiers and values are Settings objects

Type

dictionary

Reference

Settings examples with COSMO-RS
Settings API
CRSJob API
CRSResults API