Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble.

ABSTRACT: A new formulation of the Reaction Ensemble Monte Carlo technique (RxMC) combined with the Continuous Fractional Component Monte Carlo method is presented. This method is denoted by serial Rx/CFC. The key ingredient is that fractional molecules of either reactants or reaction products are present and that chemical reactions always involve fractional molecules. Serial Rx/CFC has the following advantages compared to other approaches: (1) One directly obtains chemical potentials of all reactants and reaction products. Obtained chemical potentials can be used directly as an independent check to ensure that chemical equilibrium is achieved. (2) Independent biasing is applied to the fractional molecules of reactants and reaction products. Therefore, the efficiency of the algorithm is significantl

SUBMITTER: Poursaeidesfahani A 

PROVIDER: S-EPMC5597954 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature