Theory and Simulation of open many-particle systems
Theory and Simulation of open many-particle systems
Complex molecular systems of primary interest in current research are, for the vast majority, open physical systems embedded in a larger environment. Here an open system means a system that exchanges energy and matter with the exterior. By a closed system instead it is meant that there is no exchange of matter but the exchange of energy is allowed. The need of going beyond the idea of closed molecular systems in physics, chemistry and biology, is becoming a natural tendency since the complexity of systems of current interest can be reduced to spatially localized processes whose environment is a thermodynamic bath.
Physico-mathematical models implemented in efficient computational schemes allow for studies of problems otherwise prohibitive with standard numerical techniques of simulation. From the technical realization of an adaptive resolution simulation scheme (AdResS) of 2005, the idea has evolved to a general theory and simulation of open molecular systems, classical and quantum, in and out of equilibrium. Mathematical physics, statistical mechanics, molecular dynamics, fluid dynamics, condensed matter, physical chemistry and materials science are among the main fields involved in such a subject within a connetected network of theoretical models, numerical algoritms and applications.
Selected References:
Abbas Gholami, Rupert Klein , and Luigi Delle Site:
Simulation of a particle domain in a continuum, fluctuating hydrodynamics reservoir
Phys. Rev. Lett. 129, 230603 (2022)
Luigi Delle Site and Rupert Klein:
Liouville-type equations for the n-particle distribution functions of an open system
Journal of Mathematical Physics, 61, 083102 (2020)
Roya Ebrahimi Viand, Felix Höfling, Rupert Klein, and Luigi Delle Site:
Theory and Simulation of Open Systems out of Equilibrium
J.Chem.Phys.153, 101102 (2020)
L.Delle Site, C.Krekeler, J.Whittaker, A. Agarwal, R.Klein and F.Höfling::
Molecular dynamics of open systems: construction of a mean-field particle reservoir
Advanced Theory and Simulations 2, 1900014 (2019)
L.Delle Site:
Simulation of many-electron systems that exchange matter with the environment
Advanced Theory and Simulations, 1, 1800056 (2018)
L.Delle Site and M. Praprotnik:
Molecular systems with open boundaries: Theory and Simulation
Physics Reports 693, 1-56 (2017)