Next Article in Journal
Six New Triterpene Derivatives from Aralia chinensis Var. dasyphylloides
Previous Article in Journal
Structural Determinants of Alkyne Reactivity in Copper-Catalyzed Azide-Alkyne Cycloadditions
Article Menu
Issue 12 (December) cover image

Export Article

Open AccessArticle
Molecules 2016, 21(12), 1678; doi:10.3390/molecules21121678

Virtual-Wall Model for Molecular Dynamics Simulation

1
Institute of Fluid Measurement and Simulation, Department of Mechanics Engineering, China Jiliang University, Hangzhou 310018, China
2
James Weir Fluids Laboratory, Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ, UK
*
Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 11 October 2016 / Revised: 26 November 2016 / Accepted: 29 November 2016 / Published: 9 December 2016
View Full-Text   |   Download PDF [3968 KB, uploaded 9 December 2016]   |  

Abstract

A large number of molecules are usually required to model atomic walls in molecular dynamics simulations. A virtual-wall model is proposed in this study to describe fluid-wall molecular interactions, for reducing the computational time. The infinite repetition of unit cell structures within the atomic wall causes the periodicity of the force acting on a fluid molecule from the wall molecules. This force is first calculated and then stored in the memory. A fluid molecule appearing in the wall force field is subjected to the force from the wall molecules. The force can then be determined by the position of the molecule relative to the wall. This model avoids excessive calculations of fluid-wall interactions and reduces the computational time drastically. The time reduction is significant for small fluid density and channel height. The virtual-wall model is applied to Poiseuille and Couette flows, and to a flow in a channel with a rough surface. Results of the virtual and atomic wall simulations agree well with each other, thereby indicating the usefulness of the virtual-wall model. The appropriate bin size and cut-off radius in the virtual-wall model are also discussed. View Full-Text
Keywords: virtual-wall model; molecular dynamics; fluid-wall interaction; surface roughness; nano-scale gas flow virtual-wall model; molecular dynamics; fluid-wall interaction; surface roughness; nano-scale gas flow
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Qian, L.; Tu, C.; Bao, F.; Zhang, Y. Virtual-Wall Model for Molecular Dynamics Simulation. Molecules 2016, 21, 1678.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top