Contains functions for directly solving the full or reduced master equation matrix to generate concentration profiles and population distributions. This information is particularly useful in comparing and evaluating the methods for reducing the master equation.
Directly solve the full master equation using a stiff ODE solver. Pass the reaction network to solve, the temperature T in K and pressure P in Pa to solve at, the energies Elist in J/mol to use, the output time points tlist in s, the initial total populations x0, the full master equation matrix M, the accounting matrix indices relating isomer and energy grain indices to indices of the master equation matrix, and the densities of states densStates in mol/J of each isomer. Returns the times in s, population distributions for each isomer, and total population profiles for each configuration.
Directly solve a reduced master equation (set of phenomenological rate coefficients) using a stiff ODE solver. Pass the reaction network to solve, the temperature T in K and pressure P in Pa to solve at, the energies Elist in J/mol to use, the output time points tlist in s, the initial total populations x0, the matrix of phenomenological rate coefficients K, and the pseudo-steady population distributions p0. Returns the times in s, approximate population distributions for each isomer, and total population profiles for each configuration.