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