Molecular Dynamics Simulations of Alkylsilane Stationary-Phase Order and Disorder. 2. Effects of Temperature and Chain Length

2005 ◽  
Vol 77 (24) ◽  
pp. 7862-7871 ◽  
Author(s):  
Katrice A. Lippa ◽  
Lane C. Sander ◽  
Raymond D. Mountain
Keyword(s):  
Molecular Dynamics ◽  
Stationary Phase ◽  
Molecular Dynamics Simulations ◽  
Chain Length ◽  
Order And Disorder ◽  
Effects Of Temperature ◽  
Dynamics Simulations

Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions

2017 ◽  
Vol 19 (23) ◽  
pp. 15239-15246 ◽  
Author(s):  
Katsufumi Tomobe ◽  
Eiji Yamamoto ◽  
Masato Yasui ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydration Structure ◽  
Effects Of Temperature ◽  
Dynamics Simulations

In this study, we elucidated the effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions using molecular dynamics simulations.

scholarly journals Effects of temperature and pore structure on the release of methane in zeolite nanochannels

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9546-9554 ◽  
Author(s):  
Xu Cheng ◽  
Zhigang Li ◽  
Ya-Ling He
Keyword(s):  
Molecular Dynamics ◽  
Pore Structure ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Effects Of Temperature ◽  
Dynamics Simulations

The effects of temperature and pore size on release of methane in zeolite nanochannels is investigated by molecular dynamics simulations.

Phase transition-like behavior of the water monolayer close to the polarized surface of a nanotube

2018 ◽  
Vol 20 (31) ◽  
pp. 20391-20397 ◽  
Author(s):  
Li Zeng ◽  
Xiaoyan Zhou ◽  
Xiao Huang ◽  
Hangjun Lu
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamical Behavior ◽  
Charged Surface ◽  
Water Layers ◽  
Effects Of Temperature ◽  
Polarized Surface ◽  
Dynamics Simulations

By molecular dynamics simulations, we have investigated effects of temperature on the dynamical behavior of water layers at the charged surface of a nanotube.

Multiscale Simulations of Polymer Flow Between Two Parallel Plates

2021 ◽  
Vol 143 (4) ◽  
Author(s):  
Hong-Ji Yan ◽  
Zhen-Hua Wan ◽  
Feng-Hua Qin ◽  
De-Jun Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Length ◽  
Multiscale Method ◽  
Time Averaging ◽  
Parallel Plates ◽  
Large Spatial Scale ◽  
Dynamics Simulations ◽  
Pressure Driven Flow ◽  
Pressure Driven

Abstract A modified multiscale method without constitutive equation is proposed to investigate the microscopic information and macroscopic flow properties of polymeric fluid with the memory effect between parallel plates. In this method, the domain is entirely described by macromodel with isolated molecular dynamics simulations applied to calculate the necessary local stresses. The present method is first verified by the creep-recovery motion and pressure-driven flow, and all results are in excellent agreement with the available numerical solutions in literature. Then, the method is extended to simulate two typical problems of relatively large spatial scale in general beyond the capability of molecular dynamics simulations. In the planar Couette flow, the relationship between macroscopic properties and the time evolution of local molecular information is investigated in detail without long time averaging. All results that are consistent with nonequilibrium molecular dynamics and literature qualitatively or quantitatively demonstrate the validity of present multiscale method in simulating transient viscoelastic flows and the capacity to obtain the polymer information. In the pressure-driven flow, a general monotonically decreasing relationship between the maximum or average velocities and the polymer concentrations has been found regardless of the polymer chain length. Particularly, the reference concentration that satisfies a power law with chain length is closely related to the overlap concentration, and the reference velocity is exactly the relevant velocity of Newtonian fluid with corresponding zero shear rate viscosity.

Crystalline order and disorder in dusty plasmas investigated by nonequilibrium molecular dynamics simulations

2019 ◽  
Vol 28 (5) ◽  
pp. 055201
Author(s):  
Aamir Shahzad ◽  
Maogang He ◽  
Sheeba Ghani ◽  
Muhammad Kashif ◽  
Tariq Munir ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dusty Plasmas ◽  
Nonequilibrium Molecular Dynamics ◽  
Crystalline Order ◽  
Order And Disorder ◽  
Dynamics Simulations
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