feos.dft.SolvationProfile¶

class feos.dft.SolvationProfile¶

Density profile and properties of a solute in an inhomogeneous fluid.

Parameters:

bulk (State) – The bulk state of the surrounding solvent.
n_grid ([int, int, int]) – The number of grid points in x-, y- and z-direction.
coordinates (SIArray2) – The cartesian coordinates of all N interaction sites.
sigma (numpy.ndarray[float]) – The size parameters of all N interaction sites in units of Angstrom.
epsilon_k (numpy.ndarray[float]) – The reduced energy parameters epsilon / kB of all N interaction sites in units of Kelvin.
system_size ([SINumber, SINumber, SINumber], optional) – The box length in x-, y- and z-direction (default: [40.0 * ANGSTROM, 40.0 * ANGSTROM, 40.0 * ANGSTROM]).
cutoff_radius (SINumber, optional) – The cut-off radius up to which the dispersive solute-solvent interactions are evaluated (default: 14.0 * ANGSTROM).
potential_cutoff (float, optional) – Maximum value for the external potential.

Return type:

Methods

`__init__`()
`entropy`(contributions)	Calculate the entropy of the inhomogeneous system.
`entropy_density`(contributions)	Calculate the entropy density of the inhomogeneous system.
`internal_energy`(contributions)	Calculate the internal energy of the inhomogeneous system.
`residual`([log])	Calculate the residual for the given profile.
`solve`([solver, debug])	Solve the profile in-place.

Attributes