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Title: Dynamic mesoscale model of dipolar fluids via fluctuating hydrodynamics

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 ϕ in coupling to the other equations of FHD. The resulting ϕ-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 ϕ-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 ϕ-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 Å, the ϕ-FHD equations represent amore » useful semi-explicit solvent model for the modeling and simulation of complex systems, such as biomolecular machines and nanofluidics.« less
Authors:
;  [1] ;  [2] ;  [3]
  1. Institute of Bioinformatics and Systems Biology, National Chiao Tung University, Hsinchu 30068, Taiwan (China)
  2. (China)
  3. Department of Mathematics, Washington State University, Richland, Washington 99372 (United States)
Publication Date:
OSTI Identifier:
22310777
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; COUPLING; DIELECTRIC MATERIALS; DIPOLE MOMENTS; EQUATIONS OF STATE; FREE ENERGY; HYDRODYNAMICS; MOLECULAR DYNAMICS METHOD; PARTICLE INTERACTIONS; POISSON EQUATION; SIMULATION; SOLVENTS