Formulation of Liouville's Theorem for Grand Ensemble Molecular Simulations

Liouville's theorem in a grand ensemble, that is for situations where a system is in equilibrium with a reservoir of energy and particles, is a subject that, to our knowledge, has not been explicitly treated in literature related to molecular simulation. Instead Liouville's theorem, a cent...

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Bibliographic Details
Published inarXiv.org
Main Author Site, Luigi Delle
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 29.03.2016
Subjects
Existence theorems
Liouville theorem
Mathematics - Mathematical Physics
Open systems
Physics - Computational Physics
Physics - Mathematical Physics
Physics - Statistical Mechanics
Simulation
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Summary:Liouville's theorem in a grand ensemble, that is for situations where a system is in equilibrium with a reservoir of energy and particles, is a subject that, to our knowledge, has not been explicitly treated in literature related to molecular simulation. Instead Liouville's theorem, a central concept for the correct employment of molecular simulation techniques, is implicitly considered only within the framework of systems where the total number of particles is fixed. However the pressing demand of applied science in treating open systems leads to the question of the existence and possible exact formulation of Liouville's theorem when the number of particles changes during the dynamical evolution of the system. The intention of this note is to stimulate a debate about this crucial issue for molecular simulation.
Bibliography:SourceType-Working Papers-1
ObjectType-Working Paper/Pre-Print-1
content type line 50
ISSN:2331-8422
DOI:10.48550/arxiv.1602.02031