標題: Dynamic mesoscale model of dipolar fluids via fluctuating hydrodynamics
作者: Persson, Rasmus A. X.
Voulgarakis, Nikolaos K.
Chu, Jhih-Wei
生物科技學系
生物資訊及系統生物研究所
Department of Biological Science and Technology
Institude of Bioinformatics and Systems Biology
公開日期: 7-十一月-2014
摘要: Fluctuating hydrodynamics (FHD) is a general framework of mesoscopic modeling and simulation based on conservational laws and constitutive equations of linear and nonlinear responses. However, explicit representation of electrical forces in FHD has yet to appear. In this work, we devised an Ansatz for the dynamics of dipole moment densities that is linked with the Poisson equation of the electrical potential phi in coupling to the other equations of FHD. The resulting phi-FHD equations then serve as a platform for integrating the essential forces, including electrostatics in addition to hydrodynamics, pressure-volume equation of state, surface tension, and solvent-particle interactions that govern the emergent behaviors of molecular systems at an intermediate scale. This unique merit of phi-FHD is illustrated by showing that the water dielectric function and ion hydration free energies in homogeneous and heterogenous systems can be captured accurately via the mesoscopic simulation. Furthermore, we show that the field variables of phi-FHD can be mapped from the trajectory of an all-atom molecular dynamics simulation such that model development and parametrization can be based on the information obtained at a finer-grained scale. With the aforementioned multiscale capabilities and a spatial resolution as high as 5 angstrom, the phi-FHD equations represent a useful semi-explicit solvent model for the modeling and simulation of complex systems, such as biomolecular machines and nanofluidics. (C) 2014 AIP Publishing LLC.
URI: http://dx.doi.org/10.1063/1.4900498
http://hdl.handle.net/11536/123908
ISSN: 0021-9606
DOI: 10.1063/1.4900498
期刊: JOURNAL OF CHEMICAL PHYSICS
Volume: 141
Issue: 17
顯示於類別:期刊論文


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