Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 119, Issue 23, Pages 7087-7099Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b01806
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Funding
- German Research Foundation (DFG) project within the Cluster of Excellence in Simulation Technology at the University of Stuttgart [EXC 310/2]
- Ministry of Science, Research and Arts
- Department of Energy, Office of Basic Energy Sciences [DE-SC0002128]
- Universities of the State of Baden-Wurttemberg, Germany
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In this study, we propose using an analytical equation of state for guiding Molecular simulations in the grand canonical ensemble. Molecular simulations In The grand canonical ensemble deliver phase equilibrium properties with low statistical uncertainty. The entire phase envelope can be obtained when histograms of several simulations along the phase envelope are combined. in this study, we explore the use of an analytical equation Of state for defining chemical potentials, temperatures, and intervals of molecule numbers for simulations in the grand canonical ensemble, such that the phase envelope is traced. We limit particle numbers to intervals and ensure even sampling of molecule numbers in each interval by applying a bias potential determined from transition-matrix sampling. The methodology is described for pure components and binary Mixtures. We apply the simulation method to develop parameters of the transferable anisotropic Mie (TAMie) force field for ethers. We find that the partial charges optimized individually for diethyl ether and for dipropyl ether differ substantially from the partial charges optimized simultaneously to both substances. The concept of transferable partial Charges is thus a significant assumption. For developing the (TAMie) force field, we constrained the partial charge to a range, where individually optimized partial charges were found.
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