Towards a computational chemical potential for nonequilibrium steady-state systems

A. Baranyai, Peter T. Cummings

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

We explore an approach to derive a computable chemical potential analog for thermostatted steady-state systems arbitrarily far from equilibrium. Although our method is not rigorous, it is based on theoretical and numerical evidence and exploits analogies with Widom's method widely used in computer simulations of equilibrium fluids. We obtain two formulas, one for steady states and one for the transient region. Despite being analogous to the equilibrium expression, the steady-state formula can only be used for approximate calculations. Possessing less obvious characteristics, we present representative calculations for the transient approach and discuss its numerical feasibility.

Original languageEnglish
Pages (from-to)5522-5527
Number of pages6
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume60
Issue number5 A
Publication statusPublished - Nov 1999

Fingerprint

Nonequilibrium Steady State
Chemical Potential
Analogy
Computer Simulation
computerized simulation
analogs
Analogue
Fluid
fluids

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Condensed Matter Physics
  • Statistical and Nonlinear Physics
  • Mathematical Physics

Cite this

@article{81dd9682063d4bac8a4d141600dd752b,
title = "Towards a computational chemical potential for nonequilibrium steady-state systems",
abstract = "We explore an approach to derive a computable chemical potential analog for thermostatted steady-state systems arbitrarily far from equilibrium. Although our method is not rigorous, it is based on theoretical and numerical evidence and exploits analogies with Widom's method widely used in computer simulations of equilibrium fluids. We obtain two formulas, one for steady states and one for the transient region. Despite being analogous to the equilibrium expression, the steady-state formula can only be used for approximate calculations. Possessing less obvious characteristics, we present representative calculations for the transient approach and discuss its numerical feasibility.",
author = "A. Baranyai and Cummings, {Peter T.}",
year = "1999",
month = "11",
language = "English",
volume = "60",
pages = "5522--5527",
journal = "Physical review. E",
issn = "2470-0045",
publisher = "American Physical Society",
number = "5 A",

}

TY - JOUR

T1 - Towards a computational chemical potential for nonequilibrium steady-state systems

AU - Baranyai, A.

AU - Cummings, Peter T.

PY - 1999/11

Y1 - 1999/11

N2 - We explore an approach to derive a computable chemical potential analog for thermostatted steady-state systems arbitrarily far from equilibrium. Although our method is not rigorous, it is based on theoretical and numerical evidence and exploits analogies with Widom's method widely used in computer simulations of equilibrium fluids. We obtain two formulas, one for steady states and one for the transient region. Despite being analogous to the equilibrium expression, the steady-state formula can only be used for approximate calculations. Possessing less obvious characteristics, we present representative calculations for the transient approach and discuss its numerical feasibility.

AB - We explore an approach to derive a computable chemical potential analog for thermostatted steady-state systems arbitrarily far from equilibrium. Although our method is not rigorous, it is based on theoretical and numerical evidence and exploits analogies with Widom's method widely used in computer simulations of equilibrium fluids. We obtain two formulas, one for steady states and one for the transient region. Despite being analogous to the equilibrium expression, the steady-state formula can only be used for approximate calculations. Possessing less obvious characteristics, we present representative calculations for the transient approach and discuss its numerical feasibility.

UR - http://www.scopus.com/inward/record.url?scp=0000627618&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000627618&partnerID=8YFLogxK

M3 - Article

C2 - 11970426

AN - SCOPUS:0000627618

VL - 60

SP - 5522

EP - 5527

JO - Physical review. E

JF - Physical review. E

SN - 2470-0045

IS - 5 A

ER -