Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations

2008 ◽  
Vol 78 (9) ◽  
Author(s):  
L. Kantorovich ◽  
N. Rompotis
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Langevin Equation ◽  
Nonequilibrium Molecular Dynamics ◽  
Generalized Langevin Equation ◽  
Dynamics Simulations ◽  
Stochastic Boundary

scholarly journals Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain

2011 ◽  
Vol 134 (15) ◽  
pp. 154108 ◽  
Author(s):  
Mohammad Rahimi ◽  
Hossein Ali Karimi-Varzaneh ◽  
Michael C. Böhm ◽  
Florian Müller-Plathe ◽  
Sebastian Pfaller ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Continuum Mechanics ◽  
Dynamics Simulations ◽  
Stochastic Boundary

scholarly journals Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Entropy ◽  
2021 ◽  
Vol 23 (2) ◽  
pp. 146
Author(s):  
Alessandro Coretti ◽  
Lamberto Rondoni ◽  
Sara Bonella
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
External Magnetic Field ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Dissipative Systems ◽  
Common Belief ◽  
Fluctuation Relations ◽  
Dynamics Simulations ◽  
Constant External Magnetic Field

We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for systems in parallel external magnetic and electric fields, we observe that the standard proof of these important nonequilibrium properties can be fully reinstated in the presence of net dissipation. This generalizes recent results for the FRs in orthogonal fields—an interesting but less commonly investigated geometry—and enables direct comparison with existing literature. We also present for the first time a numerical demonstration of the validity of the transient FRs with nonzero magnetic field via nonequilibrium molecular dynamics simulations of a realistic model of liquid NaCl.

Sign in / Sign up

Export Citation Format

Share Document