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Entropy 2013, 15(9), 3941-3969; doi:10.3390/e15093941

Molecular Dynamics at Constant Pressure: Allowing the System to Control Volume Fluctuations via a “Shell” Particle

Department of Chemical Engineering, University of South Carolina, Columbia, SC 29208, USA
School of Chemical Engineering, Purdue University, West Lafayette, IN 47907, USA
Author to whom correspondence should be addressed.
Received: 29 July 2013 / Revised: 6 September 2013 / Accepted: 16 September 2013 / Published: 23 September 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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Since most experimental observations are performed at constant temperature and pressure, the isothermal-isobaric (NPT) ensemble has been widely used in molecular simulations. Nevertheless, the NPT ensemble has only recently been placed on a rigorous foundation. The proper formulation of the NPT ensemble requires a “shell” particle to uniquely identify the volume of the system, thereby avoiding the redundant counting of configurations. Here, we review our recent work in incorporating a shell particle into molecular dynamics simulation algorithms to generate the correct NPT ensemble averages. Unlike previous methods, a piston of unknown mass is no longer needed to control the response time of the volume fluctuations. As the volume of the system is attached to the shell particle, the system itself now sets the time scales for volume and pressure fluctuations. Finally, we discuss a number of tests that ensure the equations of motion sample phase space correctly and consider the response time of the system to pressure changes with and without the shell particle. Overall, the shell particle algorithm is an effective simulation method for studying systems exposed to a constant external pressure and may provide an advantage over other existing constant pressure approaches when developing nonequilibrium molecular dynamics methods. View Full-Text
Keywords: isothermal-isobaric ensemble; molecular dynamics isothermal-isobaric ensemble; molecular dynamics
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Uline, M.J.; Corti, D.S. Molecular Dynamics at Constant Pressure: Allowing the System to Control Volume Fluctuations via a “Shell” Particle. Entropy 2013, 15, 3941-3969.

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