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Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model

Published online by Cambridge University Press:  03 June 2015

Wei Song ,
Yuchun Lin ,
Andrij Baumketner ,
Shaozhong Deng ,
Wei Cai  and
Donald J. Jacobs
Wei Song*
Affiliation:
Departments of Bioinformatics and Genomics, University of North Carolina at Charlotte, Charlotte, NC 28262, USA
Yuchun Lin*
Affiliation:
Departments of Physics and Optical Science, University of North Carolina at Charlotte, Charlotte, NC 28262, USA Departments of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28262, USA
Andrij Baumketner*
Affiliation:
Departments of Physics and Optical Science, University of North Carolina at Charlotte, Charlotte, NC 28262, USA On leave from Institute for Condensed Matter Physics, 1 Svientsitsky Str., Lviv 79011, Ukraine
Shaozhong Deng*
Affiliation:
Departments of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28262, USA
Wei Cai*
Affiliation:
Departments of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28262, USA
Donald J. Jacobs*
Affiliation:
Departments of Physics and Optical Science, University of North Carolina at Charlotte, Charlotte, NC 28262, USA
*
Email:wsong4@uncc.edu
Email:yuchun.lin@berkeley.edu
Email:abaumket@uncc.edu
Email:shaodeng@uncc.edu
Email:wcai@uncc.edu
Corresponding author.Email:djacobs1@uncc.edu
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Abstract

We recently developed the Image-Charge Solvation Model (ICSM), which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations [Lin et al., J. Chem. Phys., 131,154103,2009]. The ICSM has a productive spherical volume within the simulation cell for which key physical properties of bulk water are reproduced, such as density, radial distribution function, diffusion constants and dielectric properties. Although the reaction field (RF) is essential, it typically accounts for less than 2% of the total electrostatic force on a water molecule. This observation motivates investigating further the role of the RF within the ICSM. In this report we focus on distributions of forces and torques on water molecules as a function of distance from the origin and make extensive tests over a range of model parameters where Coulomb forces are decomposed into direct interactions from waters modeled explicitly and the RF. Molecular torques due to the RF typically account for 20% of the total torque, revealing why the RF plays an important role in the dielectric properties of simulated water. Moreover, it becomes clear that the buffer layer in the ICSM is essential to mitigate artifacts caused by the discontinuous change in dielectric constants at the explicit/implicit interface.

Keywords

61.20.Gy61.20.Ja41.20.Cv83.10.RsImage chargesreaction fieldforce distributiontorque distributiondipole moment
Type
Research Article
Information
Communications in Computational Physics , Volume 13 , Issue 1 , January 2013 , pp. 129 - 149
Copyright
Copyright © Global Science Press Limited 2013

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