Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations-Reference-Cited by-同舟云学术

Modification of Nóse–Hoover Thermostat to Improve Temperature Response in Molecular Simulations

Published:2017-01-16 Issue:3 Volume:12 Page:
ISSN:1555-1415
Container-title:Journal of Computational and Nonlinear Dynamics
language:en
Short-container-title:

Author:

Guy Ashley¹,Bowling Alan²

Affiliation:

1. The Robotics, Biomechanics, and Dynamic Systems Laboratory, Department of Mechanical and Aerospace Engineering, University of Texas at Arlington, Arlington, TX 76019 e-mail:

2. Mem. ASME Associate Professor The Robotics, Biomechanics, and Dynamic Systems Laboratory, Department of Mechanical and Aerospace Engineering, University of Texas at Arlington, Arlington, TX 76019 e-mail:

Abstract

This work investigates the modification of the Nóse–Hoover thermostat, a well-known tool for controlling system temperature in nanoscale dynamical simulations. Nóse–Hoover response is characterized by a mean temperature converging to a target temperature. However, oscillations in the actual system temperature consistently appear over time. To reduce these oscillations, the Nóse–Hoover control law is modified to resemble a proportional–derivative controller. The modified thermostat is compared to the standard and shown to significantly reduce deviations. Gains are varied and compared to show effects on response and simulation time. Work–energy calculations show the modified dynamics drive the system to a low-energy state significantly faster than the standard. The behavior of the modified thermostat is illustrated using a simulation of a molten salt solution.

Publisher

ASME International

Subject

Applied Mathematics,Mechanical Engineering,Control and Systems Engineering,Applied Mathematics,Mechanical Engineering,Control and Systems Engineering

Link

http://asmedigitalcollection.asme.org/computationalnonlinear/article-pdf/doi/10.1115/1.4035191/6109373/cnd_012_03_031019.pdf

Reference17 articles.

1. A Molecular Dynamics Method for Simulations in the Canonical Ensemble;Mol. Phys.,1984

2. Canonical Dynamics: Equilibrium Phase-Space Distributions;Phys. Rev. A,1985

3. Constant Temperature Constrained Molecular Dynamics: The Newton-Euler Inverse Mass Operator Method;J. Phys. Chem.,1996

4. Canonical Ensemble Simulation of Biopolymers Using a Coarse-Grained Articulated Generalized Divide-and-Conquer Scheme;Comput. Phys. Commun.,2013

5. Isothermal Molecular Dynamics Calculations for Liquid Salts;Chem. Phys. Lett.,1971

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen;Materials & Design;2024-04

2. Long-term dynamic simulation of adipogenic differentiation of a human mesenchymal stem cell;Multibody System Dynamics;2023-02-15

3. Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory;Physical Review Research;2022-10-17

4. Long Term Dynamic Simulation of a Stem Cell Nucleus;Journal of Computational and Nonlinear Dynamics;2020-09-28

5. Does equilibrium or nonequilibrium molecular dynamics correctly simulate thermal transport properties of carbon nanotubes?;Physical Review Materials;2020-03-05