Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization.

ABSTRACT: The molecular simulation of chemical reaction equilibrium (CRE) is a challenging and important problem of broad applicability in chemistry and chemical engineering. The primary molecular-based approach for solving this problem has been the reaction ensemble Monte Carlo (REMC) algorithm [Turner et al. Molec. Simulation2008, 34, (2), 119-146], based on classical force-field methodology. In spite of the vast improvements in computer hardware and software since its original development almost 25 years ago, its more widespread application is impeded by its computational inefficiency. A fundamental problem is that its MC basis inhibits the implementation of significant parallelization, and its successful implementation often requires system-specific tailoring and the incorporation of special MC

SUBMITTER: Smith WR 

PROVIDER: S-EPMC6161046 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature