rates_calc.h File Reference

Includes functions used to calculate the rates of predefined events. All functions return rates in Hz (i.e., 1/s). However, not all inputs to these functions are in SI units. Please see the specific function descriptions for more information. PAPRECA reports time in SI units (i.e., seconds), however, all other units are in complete accordance with LAMMPS units (e.g., REAL, SI, etc.) as defined in the LAMMPS units file (through the units command). More...

#include <cmath>

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Namespaces
	PAPRECA

Functions
double	PAPRECA::getRateFromArrhenius (const double &activation_energy, const double &attempt_freq, const double &temperature)
double	PAPRECA::getDepoRateFromHertzKnudsen (const double &pressure_in, const double &ads_area_in, const double &ads_mass_in, const double &temperature_in)
double	PAPRECA::getDesorptionRate (const double &activation_energy, const double &temperature)

Detailed Description

Includes functions used to calculate the rates of predefined events. All functions return rates in Hz (i.e., 1/s). However, not all inputs to these functions are in SI units. Please see the specific function descriptions for more information. PAPRECA reports time in SI units (i.e., seconds), however, all other units are in complete accordance with LAMMPS units (e.g., REAL, SI, etc.) as defined in the LAMMPS units file (through the units command).