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

Full text not available from this repository.

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 |
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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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