Molecular Dynamics Simulation of A Langmuir Monolayer

1991 ◽  
Vol 237 ◽  
Author(s):  
James P. Bareman ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Langmuir Monolayer ◽  
High Density ◽  
Dynamics Simulation ◽  
Density Profiles ◽  
Molecular Dynamics Calculations

AbstractMolecular dynamics calculations were carried out for a Langmuir monolayer at high density. A model was employed in which the motions of both the amphiphiles and the water are allowed, enabling investigation of the details of the water-monolayer interaction and the structure of the interface. Results are presented for the density profiles of the water and the amphiphiles and for the distribution of gauche defects.

scholarly journals Molecular Dynamics Simulation of Grain Growth in Nanocrystalline Ni

2012 ◽  
Vol 715-716 ◽  
pp. 599-604 ◽  
Author(s):  
Stephen M. Foiles
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Growth ◽  
High Density ◽  
Dynamics Simulation ◽  
Square Root ◽  
Twin Boundaries ◽  
Parabolic Kinetics ◽  
Simulation Results ◽  
The Creation

Grain growth in nanocrystalline Ni has been simulated by molecular dynamics. The simulations show the creation of a high density of twin boundaries during the growth as well as the formation of vacancies consistent with recent experimental observations. The growth follows parabolic kinetics with the diameter increasing with the square root of time consistent with behavior of conventional scale metals but in disagreement with prior simulation results.

scholarly journals Congruency between Biophysical Data from Multiple Platforms and Molecular Dynamics Simulation of the Double-Super Helix Model of Nascent High-Density Lipoprotein

Biochemistry ◽  
2010 ◽  
Vol 49 (34) ◽  
pp. 7323-7343 ◽  
Author(s):  
Valentin Gogonea ◽  
Zhiping Wu ◽  
Xavier Lee ◽  
Vitaliy Pipich ◽  
Xin-Min Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
High Density Lipoprotein ◽  
Density Lipoprotein ◽  
High Density ◽  
Dynamics Simulation

High density gas state at water/graphite interface studied by molecular dynamics simulation

2008 ◽  
Vol 17 (7) ◽  
pp. 2646-2654 ◽  
Author(s):  
Wang Chun-Lei ◽  
Li Zhao-Xia ◽  
Li Jing-Yuan ◽  
Xiu Peng ◽  
Hu Jun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
High Density ◽  
Dynamics Simulation

Water desalination of a new three-dimensional covalent organic framework: a molecular dynamics simulation study

2020 ◽  
Vol 22 (29) ◽  
pp. 16978-16984 ◽  
Author(s):  
Yifan Zhang ◽  
Timing Fang ◽  
Quangang Hou ◽  
Zhen Li ◽  
Youguo Yan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Water Permeability ◽  
Three Dimensional ◽  
Rejection Rate ◽  
High Water ◽  
High Density ◽  
Water Desalination ◽  
Dynamics Simulation

Preparing a nanoporous membrane with high density and ordered pore sizes which allows high water permeability and salt rejection rate is the key to realize highly efficient desalination.

Molecular Organization of Nalidixate Conjugated Calixarenes in Bacterial Model Membranes Probed by Molecular Dynamics Simulation and Langmuir Monolayer Studies

2015 ◽  
Vol 119 (7) ◽  
pp. 2990-3000 ◽  
Author(s):  
Beata Korchowiec ◽  
Jacek Korchowiec ◽  
Marcelina Gorczyca ◽  
Jean-Bernard Regnouf de Vains ◽  
Ewa Rogalska
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Langmuir Monolayer ◽  
Model Membranes ◽  
Dynamics Simulation ◽  
Molecular Organization ◽  
Bacterial Model

scholarly journals Thermodynamic and dynamical properties of the hard sphere system revisited by molecular dynamics simulation

2019 ◽  
Vol 21 (13) ◽  
pp. 6886-6899 ◽  
Author(s):  
Sławomir Pieprzyk ◽  
Marcus N. Bannerman ◽  
Arkadiusz C. Brańka ◽  
Maciej Chudak ◽  
David M. Heyes
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Large System ◽  
Dynamics Simulation ◽  
Molecular Dynamics Calculations ◽  
Dynamical Properties ◽  
Number Of Particles

Revised thermodynamic and dynamical properties of the hard sphere (HS) system are obtained from extensive molecular dynamics calculations carried out with large system sizes (number of particles, N) and long times.

scholarly journals A comprehensive study of the thermal conductivity of the hard sphere fluid and solid by molecular dynamics simulation

2020 ◽  
Vol 22 (16) ◽  
pp. 8834-8845 ◽  
Author(s):  
Sławomir Pieprzyk ◽  
Arkadiusz C. Brańka ◽  
David M. Heyes ◽  
Marcus N. Bannerman
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Dynamics Simulation ◽  
Hard Sphere Fluid ◽  
Molecular Dynamics Calculations ◽  
Comprehensive Study

Comprehensive molecular dynamics calculations of the thermal conductivity of the hard sphere fluid and solid were performed.

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