Open Circuit Potential Interpolants

class ionworkspipeline.calculations.OCPDataInterpolant(electrode, data, options=None)

Create an interpolant for the open-circuit voltage (OCP) from data.

Parameters

electrodestr

The electrode to create the interpolant for, either “positive” or “negative”.

datapandas.DataFrame

The data to use for the interpolant. Must have columns “Stoichiometry” and “Voltage [V]”.

optionsdict, optional

A dictionary of options to pass to the calculation.

  • tolerance: float

    The tolerance to use when restricting the data to avoid interpolation issues. Default is 1e-6.

  • direction: str

    The direction of the OCP, either “lithiation” or “delithiation”. Default is None, which means no directionality is assumed.

Extends: ionworkspipeline.calculations.calculation.Calculation

calculations.ocp_data_interpolant_from_csv(data_path, options=None)

Create an interpolant for the open-circuit voltage (OCP) from a CSV file. Creates a OCPDataInterpolant object.

class ionworkspipeline.calculations.EntropicChangeDataInterpolant(electrode, data, options=None)

Create an interpolant for the open-circuit entropic change from data.

Parameters

electrodestr

The electrode to create the interpolant for, either “positive” or “negative”.

datapandas.DataFrame

The data to use for the interpolant. Must have columns “Stoichiometry” and “Entropic change [V.K-1]”.

optionsdict, optional

A dictionary of options to pass to the calculation.

  • tolerance: float

    The tolerance to use when restricting the data to avoid interpolation issues. Default is 1e-6.

Extends: ionworkspipeline.calculations.calculation.Calculation

calculations.entropic_change_data_interpolant_from_csv(data_path, options=None)

Create an interpolant for the entropic change from a CSV file. Creates a EntropicChangeDataInterpolant object.

class ionworkspipeline.calculations.OCPMSMRInterpolant(electrode, voltage_limits, interpolator='linear')

Create an interpolant for the open-circuit voltage (OCP) from MSMR parameters.

Parameters

electrodestr

The electrode to create the interpolant for, either “positive” or “negative”.

voltage_limitstuple of float

The voltage limits to use to generate data for the interpolant.

interpolatorstr, optional

The interpolator to use for the interpolant. Default is “linear”.

Extends: ionworkspipeline.calculations.calculation.Calculation