Agarwal, A. and Zhu, J. and Wang, H. and Hartmann, C. and Delle Site, L. (2015) *Molecular dynamics in a Grand Ensemble: Bergmann-Lebowitz model and adaptive resolution simulation.* New Journal of Physics, 17 (083042). ISSN 1367-2630

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Official URL: http://iopscience.iop.org/article/10.1088/1367-263...

## Abstract

This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir and its interactions with the system are described by the model introduced by Bergmann and Lebowitz. Despite its conceptual appeal, the model did not gain popularity in the field of molecular simulation and, as a consequence, did not play a role in the development of open system molecular simulation techniques, even though it can provide the conceptual legitimation of simulation techniques that mimic open systems. We shall demonstrate that the model can serve as a tool to devise both numerical procedures and conceptual definitions of physical quantities that cannot be defined in a straightforward way by systems with a fixed number of molecules. In particular, we discuss the utility of the Bergmann-Lebowitz model for the calculation of equilibrium time correlation functions within the Grand Canonical Adaptive Resolution method (GC-AdResS) and report numerical results for the case of liquid water.

Item Type: | Article |
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Subjects: | Physical Sciences > Physics > Mathematical & Theoretical Physics > Computational Physics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > Cellular Mechanics Group Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group |

ID Code: | 1546 |

Deposited By: | Carsten Hartmann |

Deposited On: | 27 May 2015 09:49 |

Last Modified: | 22 Oct 2015 15:36 |

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