Dynamics of systems with varying number of particles: From Liouville equations to general master equations for open systems

被引:1
作者
del Razo, Mauricio J. [1 ,2 ]
Delle Site, Luigi [1 ]
机构
[1] Free Univ Berlin, Dept Math & Comp Sci, Berlin, Germany
[2] Zuse Inst Berlin, Berlin, Germany
关键词
NONEQUILIBRIUM STATISTICAL-MECHANICS; KOOPMAN OPERATOR; MOTION;
D O I
10.21468/SciPostPhys.18.1.001
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A varying number of particles is one of the most relevant characteristics of systems of interest in nature and technology, ranging from the exchange of energy and matter with the surrounding environment to the change of particle number through internal dynamics such as reactions. The physico-mathematical modeling of these systems is extremely challenging, with the major difficulty being the time dependence of the number of degrees of freedom and the additional constraint that the increment or reduction of the number and species of particles must not violate basic physical laws. Theoretical models, in such a case, represent the key tool for the design of computational strategies for numerical studies that deliver trustful results. In this manuscript, we review complementary physico-mathematical approaches of varying number of particles inspired by rather different specific numerical goals. As a result of the analysis on the underlying common structure of these models, we propose a unifying master equation for general dynamical systems with varying number of particles. This equation embeds all the previous models and can potentially model a much larger range of complex systems, ranging from molecular to social agent-based dynamics.
引用
收藏
页数:26
相关论文
共 75 条
[21]   Molecular Dynamics of Open Systems: Construction of a Mean-Field Particle Reservoir [J].
Delle Site, Luigi ;
Krekeler, Christian ;
Whittaker, John ;
Agarwal, Animesh ;
Klein, Rupert ;
Hoefling, Felix .
ADVANCED THEORY AND SIMULATIONS, 2019, 2 (05)
[22]   MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations [J].
Dibak, Manuel ;
del Razo, Mauricio J. ;
De Sancho, David ;
Schuette, Christof ;
Noe, Frank .
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (21)
[23]   NONEQUILIBRIUM STATISTICAL MECHANICS OF OPEN SYSTEMS [J].
EMCH, GG ;
SEWELL, GL .
JOURNAL OF MATHEMATICAL PHYSICS, 1968, 9 (06) :946-&
[24]   BROWNIAN DYNAMICS WITH HYDRODYNAMIC INTERACTIONS [J].
ERMAK, DL ;
MCCAMMON, JA .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (04) :1352-1360
[25]  
Frenkel D., 2002, UNDERSTANDING MOL SI, DOI [10.1016/B978-0-12-267351-1.X5000-7, DOI 10.1016/B978-0-12-267351-1.X5000-7, 10.1016/B978-0-12-267351-1.X5000-7.]
[26]   Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir [J].
Fritsch, S. ;
Poblete, S. ;
Junghans, C. ;
Ciccotti, G. ;
Delle Site, L. ;
Kremer, K. .
PHYSICAL REVIEW LETTERS, 2012, 108 (17)
[27]   POISSON REPRESENTATION .1. NEW TECHNIQUE FOR CHEMICAL MASTER EQUATIONS [J].
GARDINER, CW ;
CHATURVEDI, S .
JOURNAL OF STATISTICAL PHYSICS, 1977, 17 (06) :429-468
[28]   Simulation of a Particle Domain in a Continuum, Fluctuating Hydrodynamics Reservoir [J].
Gholami, Abbas ;
Klein, Rupert ;
Delle Site, Luigi .
PHYSICAL REVIEW LETTERS, 2022, 129 (23)
[29]   Thermodynamic Relations at the Coupling Boundary in Adaptive Resolution Simulations for Open Systems [J].
Gholami, Abbas ;
Hoefling, Felix ;
Klein, Rupert ;
Delle Site, Luigi .
ADVANCED THEORY AND SIMULATIONS, 2021, 4 (04)
[30]   A RIGOROUS DERIVATION OF THE CHEMICAL MASTER EQUATION [J].
GILLESPIE, DT .
PHYSICA A, 1992, 188 (1-3) :404-425