scholarly journals Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

2019 ◽  
Vol 151 (24) ◽  
pp. 244123 ◽  
Author(s):  
Avishek Das ◽  
David T. Limmer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Enhanced Sampling ◽  
Control Forces ◽  
Dynamics Simulations

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.

Wall embedded electrodes to modify electroosmotic flow in silica nanoslits

2016 ◽  
Vol 18 (2) ◽  
pp. 1202-1211 ◽  
Author(s):  
Harvey A. Zambrano ◽  
Nicolás Vásquez ◽  
Enrique Wagemann
Keyword(s):  
Molecular Dynamics ◽  
Flow Control ◽  
Molecular Dynamics Simulations ◽  
Electroosmotic Flow ◽  
Bottom Wall ◽  
Nonequilibrium Molecular Dynamics ◽  
Dynamics Simulations

Nonequilibrium molecular dynamics simulations over 160 ns are conducted to study electroosmotic flow control in a nanoslit channel featuring counter-charged electrodes embedded in the bottom wall.

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