This special issue is a selection of 11 papers discussing recent advances in the molecular simulation of nonequilibrium systems. There has been tremendous progress in the field in recent years, in terms of the theoretical framework underlying nonequilibrium phenomena, in terms of the development of new simulation methods, and, more broadly, in terms of our understanding and ability to model these extremely complex systems. The papers gathered in this special issue reflect the various aspects of these exciting new developments.
William G. Hoover, Carol G. Hoover and Julien C. Sprott discuss recent progress in statistical mechanics and in the theory of dynamical systems, and provide insight, through computer simulations of chaotic systems, into thermodynamic irreversibility. Masaharu Isobe reviews the development of modern hybrid simulation algorithms, based on event-chain Monte Carlo and event-driven molecular dynamics method, to study the nonequilibrium processes of melting and crystallisation and discusses promising applications to the study of transport phenomena and granular systems. Sidney Yip discusses the development of a potential energy landscape approach to analyse the viscous behaviour of supercooled liquids and provides a key step towards a better understanding of the liquid → glass transition, an outstanding issue in nonequilibrium statistical mechanics. Signe Kjelstrup, Ragnhild Skorpa, Sondre K. Schnell and Dick Bedeaux develop an approach that allows for the calculation of thermodynamic and transport properties in a reactive system and apply this method to the dissociation of hydrogen. Using molecular dynamics simulations, Christopher Shumeyko, Edmund Webb III and Garritt Tucker analyse Li diffusion in graphite grain boundaries, a phenomenon of great technological significance for applications in lithium-ion batteries. Jesper Hansen focuses on the dielectric relaxation of polar fluids and presents a theoretical derivation of the longitudinal and transverse components of the dipole correlation function for water. Maurin Lopez, James Chen and Vada Palochko present a multiscale study of the boundary layer development in microfluidic systems based on the transport theory of micropolar fluids. Hua Yang, Jianguo Zhang and Florian Müller-Plathe present a new reverse nonequilibrium molecular dynamics algorithm to compute the mutual diffusion coefficients and apply this approach to atomic and molecular mixtures. Giovanni Ciccotti and Mauro Ferrario review the evolution of D-NEMD, the dynamical approach to nonequilibrium molecular dynamics, and show how it allows the calculation of time-dependent macroscopic dynamical behaviours through averages over large samples of nonequilibrium trajectories. Hiba Assi, Harshwardhan Chatuverdi, Ulrich Dobramysl, Michel Pleimling and Uwe C. Täuber show how Langevin molecular dynamics can be used to study the nonequilibrium properties of disordered vortex matter, with applications to disordered high-Tc superconductors. Maria Cameron and Tingyue Gan develop a methodology for spectral analysis and clustering in large stochastic networks and apply their approach to analyse the energy landscape of the Lennard-Jones-75 cluster.
I would like to thank the reviewers for their invaluable contribution. I would also like to thank Nick Quirke, Editor-In-Chief of Molecular Simulation, and Marina Debattista, Production Editor, for helping us prepare this special issue.
Department of Chemistry, University of North Dakota, 151 Cornell Street Stop 9024, Grand Forks, ND 58202, USA
[email protected]