Molecular dynamics study on cold-welding of 3D nanoporous composite structures

2018 ◽  
Vol 20 (17) ◽  
pp. 12288-12294 ◽  
Author(s):  
Hongjian Zhou ◽  
Jiejie Li ◽  
Yuehui Xian ◽  
Runni Wu ◽  
Guoming Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Composite Structures ◽  
Molecular Dynamic Simulations ◽  
Cold Welding ◽  
Dynamic Simulations ◽  
Effects Of Temperature

Molecular dynamic simulations were used to explore the effects of temperature on cold-welding of nanoporous composite structures.

Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities

RSC Advances ◽  
2016 ◽  
Vol 6 (68) ◽  
pp. 63586-63596 ◽  
Author(s):  
Luying Wang ◽  
Randall S. Dumont ◽  
James M. Dickson
Keyword(s):  
Molecular Dynamics ◽  
Porous Structure ◽  
Molecular Dynamic ◽  
Water Transport ◽  
Aromatic Polyamide ◽  
Molecular Dynamic Simulations ◽  
Nanofiltration Membranes ◽  
Dynamic Simulations ◽  
Dynamics Simulations ◽  
Pressure Driven

The amorphous aromatic polyamide membranes with different membrane densities were modeled to study the porous structure of free-volume pores and the pressure-driven water transport by using molecular dynamics simulations.

Molecular dynamics investigations of an indicator displacement assay mechanism in a liquid crystal sensor

2017 ◽  
Vol 19 (35) ◽  
pp. 23924-23933 ◽  
Author(s):  
Qingyu Liu ◽  
Fang Zuo ◽  
Zhigang Zhao ◽  
Junxian Chen ◽  
Dingguo Xu
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamic ◽  
Sensor System ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Competition Mechanism ◽  
Binding Competition ◽  
System P ◽  
Displacement Assay

Molecular dynamic simulations were applied to address the binding competition mechanism in an IDA based LC sensor system.

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

2020 ◽  
Vol 22 (19) ◽  
pp. 10431-10437 ◽  
Author(s):  
Sung Sakong ◽  
Axel Groß
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Metal Electrode ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by ab initio molecular dynamics simulations.

Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer–template interactions in imprinting of 1,2,3-trichlorobenzene

2014 ◽  
Vol 12 (5) ◽  
pp. 844-853 ◽  
Author(s):  
Dougal Cleland ◽  
Gustaf D. Olsson ◽  
Björn C. G. Karlsson ◽  
Ian A. Nicholls ◽  
Adam McCluskey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Molecularly Imprinted Polymers ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Design And Synthesis

Molecular dynamic simulations identify MeOH as disrupting the FM–T interactions and reducing imprinting efficacy with 1,2,3-trichlorobenzene (2).

scholarly journals Molecular dynamic simulations on TKX-50/HMX cocrystal

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6795-6799 ◽  
Author(s):  
Shuling Xiong ◽  
Shusen Chen ◽  
Shaohua Jin ◽  
Zhe Zhang ◽  
Yan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

TKX-50/HMX cocrystal model was established and calculated using PCFF force field by molecular dynamics simulations.

scholarly journals Comparative study of melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)/1,3,3-trinitroazetidine (TNAZ) eutectic compositions using molecular dynamic simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59141-59149 ◽  
Author(s):  
Ning Liu ◽  
Svatopluk Zeman ◽  
Yuan-jie Shu ◽  
Zong-kai Wu ◽  
Bo-zhou Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Comparative Study ◽  
Molecular Dynamic ◽  
Dynamics Simulation ◽  
Molecular Dynamic Simulations ◽  
Melting Points ◽  
Dynamic Simulations

The melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan/1,3,3-trinitroazetidine eutectic compositions are precisely predicted by molecular dynamics simulation with different methods.

scholarly journals Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

2020 ◽  
Author(s):  
Rajarshi Roy ◽  
Sayan Poddar ◽  
Parimal Kar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Conformational Dynamics ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Conformational Preferences ◽  
Dynamics Simulations

In the current study, we have investigated the conformational dynamics of a triantennary and a tetraantennary hybrid N-glycan associated with HIV glycoprotein using 20 micro-second long all-atom molecular dynamics simulations. <br>

scholarly journals Coalbed methane diffusion and water blocking effects investigated by mesoscale all-atom molecular dynamic simulations

RSC Advances ◽  
2020 ◽  
Vol 10 (68) ◽  
pp. 41747-41754
Author(s):  
Qingzhong Zhu ◽  
Ling Lin ◽  
Zhong Liu ◽  
Yunxiang Luo ◽  
Hongming Fan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Coalbed Methane ◽  
Molecular Dynamic Simulations ◽  
Molecular Models ◽  
Dynamic Simulations ◽  
Blocking Effects ◽  
Water Blocking ◽  
Methane Diffusion ◽  
Dynamics Simulations

Molecular dynamics simulations of coalbed methane diffusion and water-blocking effects were performed based on mesoscale molecular models.

scholarly journals Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

2020 ◽  
Author(s):  
Rajarshi Roy ◽  
Sayan Poddar ◽  
Parimal Kar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Conformational Dynamics ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Conformational Preferences ◽  
Dynamics Simulations

In the current study, we have investigated the conformational dynamics of a triantennary and a tetraantennary hybrid N-glycan associated with HIV glycoprotein using 20 micro-second long all-atom molecular dynamics simulations. <br>

From Full Film Lubrication to Local Film Breakdown: A Molecular Dynamics Approach

2012 ◽  
Author(s):  
D. Savio ◽  
N. Fillot ◽  
P. Vergne ◽  
M. Zaccheddu
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Film Thickness ◽  
Molecular Dynamic ◽  
Contact Surface ◽  
Wall Slip ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Film Breakdown ◽  
Film Lubrication

The transition from full film lubrication to local film breakdown is studied using molecular dynamic simulations. In particular, the behavior of the confined lubricant and the friction are analyzed as a function of the number of molecules in the contact, surface wettability and nanoroughness. When the film thickness is progressively reduced, smooth wettable surfaces feature minima and maxima in friction corresponding to ordered and disordered states of the lubricant respectively. Wall slip occurs for non wettable smooth surfaces, which limits the shear stress to a low constant value. Finally, nanorough surfaces frustrate lubricant ordering and wall slip, thus resulting in high friction, which reaches its maximum when the surfaces come in contact.

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