Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations

Energy

Volumn 33, Issue 8, 2008, Pages 1185-1196

  Kjelstrup, S ^a,b   Bedeaux, D ^b   Inzoli, I ^b   Simon, J M ^c  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

^c UNIVERSITÉ DE BOURGOGNE   (France)

Author keywords

Equations of state; Fluctuation of variables; Local equilibrium; Statistical thermodynamics; Systems away from global equilibrium

Indexed keywords

CHEMICAL MODIFICATION; DIFFERENCE EQUATIONS; DYNAMICAL SYSTEMS; MECHANICS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

LOCAL EQUILIBRIUM; MASS FLUXES; NON-EQUILIBRIUM MOLECULAR DYNAMICS (NEMD);

DYNAMICS;

CHEMICAL REACTION; EQUATION; EQUILIBRIUM; KINETIC ENERGY; MASS TRANSPORT; MODEL VALIDATION; MOLECULAR ANALYSIS; STATISTICAL ANALYSIS; TEMPERATURE GRADIENT; THERMODYNAMICS;

EID: 45449114186     PISSN: 03605442     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.energy.2008.04.005     Document Type: Article

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