Molecular dynamics simulation of planar elongational flow at constant pressure and constant temperature

2007 ◽  
Vol 126 (4) ◽  
pp. 044506 ◽  
Author(s):  
Federico Frascoli ◽  
B. D. Todd
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Constant Temperature ◽  
Constant Pressure ◽  
Elongational Flow ◽  
Dynamics Simulation ◽  
Planar Elongational Flow

Molecular dynamics simulation of planar elongational flow in a nematic liquid crystal based on the Gay–Berne potential

2015 ◽  
Vol 17 (5) ◽  
pp. 3332-3342 ◽  
Author(s):  
Sten Sarman ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Nematic Liquid Crystal ◽  
Equations Of Motion ◽  
Elongational Flow ◽  
Dynamics Simulation ◽  
Planar Elongational Flow

Simulation of a nematic liquid crystal undergoing elongational flow using the SLLOD equations of motion with Kraynik–Reinelt boundary conditions.

scholarly journals Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition

2020 ◽  
Vol 22 (36) ◽  
pp. 20829-20836
Author(s):  
Cheng Chen ◽  
Xi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Constant Temperature ◽  
Soot Formation ◽  
Dynamics Simulation ◽  
Diesel Combustion ◽  
Oxygenated Additives ◽  
Oxygenated Fuel

The morphology of nascent soot and the effect of oxygenated additives on sooting mitigation at a constant temperature of 3000 K.

scholarly journals Molecular Structural Transformation of 2:1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method

2010 ◽  
Vol 2010 ◽  
pp. 1-13
Author(s):  
Jianfeng Wang ◽  
Marte S. Gutierrez
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Cell Size ◽  
Clay Minerals ◽  
Structural Transformation ◽  
Constant Pressure ◽  
Shape Change ◽  
Interlayer Spacing ◽  
Dynamics Simulation ◽  
Size And Shape

This paper presents results of a molecular dynamics simulation study of dehydrated 2:1 clay minerals using the Parrinello-Rahman constant-pressure molecular dynamics method. The method is capable of simulating a system under the most general applied stress conditions by considering the changes of MD cell size and shape. Given the advantage of the method, it is the major goal of the paper to investigate the influence of imposed cell boundary conditions on the molecular structural transformation of 2:1 clay minerals under different normal pressures. Simulation results show that the degrees of freedom of the simulation cell (i.e., whether the cell size or shape change is allowed) determines the final equilibrated crystal structure of clay minerals. Both the MD method and the static method have successfully revealed unforeseen structural transformations of clay minerals upon relaxation under different normal pressures. It is found that large shear distortions of clay minerals occur when full allowance is given to the cell size and shape change. A complete elimination of the interlayer spacing is observed in a static simulation. However, when only the cell size change is allowed, interlayer spacing is retained, but large internal shear stresses also exist.

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