from dataclasses import dataclass import numpy as np import units_and_constants as uc @dataclass class ModelParams: R: float kappa: float = None kappaR: float = None c0: float = None epsilon: float = 80 temperature: float = 293 def __post_init__(self): self.kappa, self.kappaR, self.c0 = screening_calculator(self.R, self.temperature, self.epsilon, self.kappa, self.kappaR, self.c0) def bjerrum(temp: float, epsilon: float) -> float: return uc.CONSTANTS.e0 ** 2 / (4 * np.pi * epsilon * uc.CONSTANTS.epsilon0 * uc.CONSTANTS.Boltzmann * temp) def kappa_from_concentration(c0: float, temp: float, epsilon: float) -> float: return np.sqrt(8 * np.pi * bjerrum(temp, epsilon) * c0) def concentration_from_kappa(kappa: float, temp: float, epsilon: float): return kappa ** 2 / (8 * np.pi * bjerrum(temp, epsilon)) def screening_calculator(radius: float, temp: float, epsilon: float, kappa: float = None, kappaR: float = None, c0: float = None) -> (float, float, float): if kappa is not None: return kappa, kappa * radius, concentration_from_kappa(kappa, temp, epsilon) elif kappaR is not None: return kappaR / radius, kappaR, concentration_from_kappa(kappaR / radius, temp, epsilon) elif c0 is not None: kappa = kappa_from_concentration(c0, temp, epsilon) return kappa, kappa * radius, c0 raise ValueError('One of the arguments kappa, kappaR or c0 should be different from None.')