New observations regarding deterministic, time-reversible thermostats and Gausss principle of least constraint
-
Altmetric Citations
Bright, Joanne Nicole; Evans, Denis; Searles, Debra
Description
Deterministic thermostats are frequently employed in nonequilibrium molecular dynamics simulations in order to remove the heat produced irreversibly over the course of such simulations. The simplest thermostat is the Gaussian thermostat, which satisfies Gauss's principle of least constraint and fixes the peculiar kinetic energy. There are of course infinitely many ways to thermostat systems, e.g., by fixing ∑i ∫ pi ∫μ+1. In the present paper we provide, for the first time, convincing arguments...[Show more]
dc.contributor.author | Bright, Joanne Nicole | |
---|---|---|
dc.contributor.author | Evans, Denis | |
dc.contributor.author | Searles, Debra | |
dc.date.accessioned | 2015-12-13T22:42:08Z | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1885/78831 | |
dc.description.abstract | Deterministic thermostats are frequently employed in nonequilibrium molecular dynamics simulations in order to remove the heat produced irreversibly over the course of such simulations. The simplest thermostat is the Gaussian thermostat, which satisfies Gauss's principle of least constraint and fixes the peculiar kinetic energy. There are of course infinitely many ways to thermostat systems, e.g., by fixing ∑i ∫ pi ∫μ+1. In the present paper we provide, for the first time, convincing arguments as to why the conventional Gaussian isokinetic thermostat (μ=1) is unique in this class. We show that this thermostat minimizes the phase space compression and is the only thermostat for which the conjugate pairing rule holds. Moreover, it is shown that for finite sized systems in the absence of an applied dissipative field, all other thermostats (μ≠1) perform work on the system in the same manner as a dissipative field while simultaneously removing the dissipative heat so generated. All other thermostats (μ≠1) are thus autodissipative. Among all μ thermostats, only the μ=1 Gaussian thermostat permits an equilibrium state. | |
dc.publisher | American Institute of Physics (AIP) | |
dc.source | Journal of Chemical Physics | |
dc.subject | Keywords: Autodissipation; Gauss's principle; Gaussian thermostats; Least constraint; Boundary conditions; Constraint theory; Deformation; Differentiation (calculus); Electric field effects; Energy dissipation; Mathematical models; Thermostats | |
dc.title | New observations regarding deterministic, time-reversible thermostats and Gausss principle of least constraint | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.description.refereed | Yes | |
local.identifier.citationvolume | 122 | |
dc.date.issued | 2005 | |
local.identifier.absfor | 030704 - Statistical Mechanics in Chemistry | |
local.identifier.ariespublication | MigratedxPub7395 | |
local.type.status | Published Version | |
local.contributor.affiliation | Bright, Joanne Nicole, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Evans, Denis, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Searles, Debra, Griffith University | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.issue | 19 | |
local.bibliographicCitation.startpage | 194106/1 | |
local.bibliographicCitation.lastpage | 8 | |
local.identifier.doi | 10.1063/1.1900724 | |
dc.date.updated | 2015-12-11T10:05:46Z | |
local.identifier.scopusID | 2-s2.0-21444445039 | |
Collections | ANU Research Publications |
Download
File | Description | Size | Format | Image |
---|---|---|---|---|
01_Bright_New_observations_regarding_2005.pdf | 424.94 kB | Adobe PDF | Request a copy |
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.
Updated: 17 November 2022/ Responsible Officer: University Librarian/ Page Contact: Library Systems & Web Coordinator