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- W2071755929 abstract "Long-term molecular dynamics simulations are used to compare the single particle dipole reorientation time, the diffusion constant, the viscosity, and the frequency-dependent dielectric constant of the coarse-grained big multipole water (BMW) model to two common atomistic three-point water models, SPC/E and TIP3P. In particular, the agreement between the calculated viscosity of BMW and the experimental viscosity of water is satisfactory. We also discuss contradictory values for the static dielectric properties reported in the literature. Employing molecular hydrodynamics, we show that the viscosity can be computed from single particle dynamics, circumventing the slow convergence of the standard approaches. Furthermore, our data indicate that the Kivelson relation connecting single particle and collective reorientation time holds true for all systems investigated. Since simulations with coarse-grained force fields often employ extremely large time steps, we also investigate the influence of time step on dynamical properties. We observe a systematic acceleration of system dynamics when increasing the time step. Carefully monitoring energy/temperature conservation is found to be a sufficient criterion for the reliable calculation of dynamical properties. By contrast, recommended criteria based on the ratio of fluctuations of total vs. kinetic energy are not sensitive enough." @default.
- W2071755929 created "2016-06-24" @default.
- W2071755929 creator A5012491111 @default.
- W2071755929 creator A5016576454 @default.
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- W2071755929 date "2014-02-12" @default.
- W2071755929 modified "2023-10-01" @default.
- W2071755929 title "Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models" @default.
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- W2071755929 doi "https://doi.org/10.1063/1.4864117" @default.
- W2071755929 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24527900" @default.
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