Repository: Freie Universit├Ąt Berlin, Math Department

Formulation of Liouville's theorem for grand ensemble molecular simulations

Delle Site, L. (2016) Formulation of Liouville's theorem for grand ensemble molecular simulations. Physical Review E, 93 (022130).

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Official URL: http://journals.aps.org/pre/abstract/10.1103/PhysR...

Abstract

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 paper is to stimulate a debate about this crucial issue for molecular simulation.

Item Type:Article
Subjects:Physical Sciences > Physics > Applied Physics
Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:1820
Deposited By: Ulrike Eickers
Deposited On:23 Feb 2016 09:00
Last Modified:10 Jul 2017 14:59

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