Master curves and radial distribution functions for shear dilatancy of liquid n-hexadecane via nonequilibrium molecular dynamics simulations

2009 ◽  
Vol 130 (16) ◽  
pp. 164515 ◽  
Author(s):  
Huan-Chang Tseng ◽  
Jiann-Shing Wu ◽  
Rong-Yeu Chang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Nonequilibrium Molecular Dynamics ◽  
Radial Distribution Functions ◽  
Master Curves ◽  
Dynamics Simulations ◽  
Shear Dilatancy

Molecular Dynamics Studies of Nanoparticles of Energetic Materials

2003 ◽  
Vol 800 ◽  
Author(s):  
Saman Alavi ◽  
Gustavo F. Velardez ◽  
Donald L. Thompson
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Solid State ◽  
Molecular Dynamics Simulations ◽  
Energetic Materials ◽  
Center Of Mass ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Dynamics Simulations ◽  
Dipole Correlation

ABSTRACTThe structural properties of several nanoparticles of 2,4,6,8,10,12-hexanitrohexaazaiso-wurtzitane, HNIW or CL-20, are studied by using molecular dynamics simulations. The internal structure of the CL-20 molecule is held rigid and the intermolecular interactions in the nanoparticles are taken from a previously developed force field. [Sorescu et al., J. Phys. Chem. B, 102, 948 (1998)] Molecular dynamics simulations of solid-like and annealed nanoparticles with 48 and 88 CL-20 molecules have been carried out in the solid-state range of temperatures from 50 to 500 K. The center-of-mass to center-of-mass radial distribution functions, dipole-dipole correlation function, the orientations of the surface dipoles, and the density of the nanoparticles were calculated at fixed temperatures for the nanoparticles.

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.

scholarly journals Origin and control of ionic hydration patterns in nanopores

2021 ◽  
Vol 2 (1) ◽  
Author(s):  
Miraslau L. Barabash ◽  
William A. T. Gibby ◽  
Carlo Guardiani ◽  
Alex Smolyanitsky ◽  
Dmitry G. Luchinsky ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Distribution Functions ◽  
Water Molecules ◽  
Surrounding Water ◽  
Ionic Hydration ◽  
Hydration Shells ◽  
Water Layers ◽  
Dynamics Simulations ◽  
And Control

AbstractIn order to permeate a nanopore, an ion must overcome a dehydration energy barrier caused by the redistribution of surrounding water molecules. The redistribution is inhomogeneous, anisotropic and strongly position-dependent, resulting in complex patterns that are routinely observed in molecular dynamics simulations. Here, we study the physical origin of these patterns and of how they can be predicted and controlled. We introduce an analytic model able to predict the patterns in a graphene nanopore in terms of experimentally accessible radial distribution functions, giving results that agree well with molecular dynamics simulations. The patterns are attributable to a complex interplay of ionic hydration shells with water layers adjacent to the graphene membrane and with the hydration cloud of the nanopore rim atoms, and we discuss ways of controlling them. Our findings pave the way to designing required transport properties into nanoionic devices by optimising the structure of the hydration patterns.

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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