Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation

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 (BL) 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.

31 pages, 6 figures

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• Hamiltonian adaptive resolution simulation for molecular liquids
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• Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique
• Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
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Cited by in corpus (23)

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• Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
• Formulation of Liouville's Theorem for Grand Ensemble Molecular Simulations
• Open Systems out of Equilibrium: Theory and Simulation
• Probing Spatial Locality in Ionic Liquids with the Grand Canonical Adaptive Resolution Molecular Dynamics Technique
• Liouville-type equations for the n-particle distribution functions of an open system
• Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids
• Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency
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• Nanoscale domains in ionic liquids: A statistical mechanics definition for molecular dynamics studies
• From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
• Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
• Simulation of Macromolecular Liquids with the Adaptive Resolution Molecular Dynamics Technique
• Partitioning a macroscopic system into independent subsystems
• Simulation of many-electron systems that exchange matter with the environment
• Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir
• Computational Efficiency and Amdahl's law for the Adaptive Resolution Simulation Technique
• Adaptive Molecular Resolution Approach in Hamiltonian Form: An Asymptotic Analysis
• Coupling particle-based reaction-diffusion simulations with reservoirs mediated by reaction-diffusion PDEs
• Dynamics of systems with varying number of particles: from Liouville equations to general master equations for open systems
• Microcanonical ensemble out of equilibrium