scholarly journals Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile

Atoms ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 57
Author(s):  
Reinhardt Pinzón
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Ion Pairs ◽  
Lithium Bromide ◽  
Potential Of Mean Force ◽  
Total Force ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Bromide Ion

Molecular dynamic simulations of Li+, and Br− ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li+-Br−, Li+-Li+, and Br−-Br− were evaluated using constrained molecular dynamics (CMD) simulations, to determine the solvent contribution to the total force acting on the solute and estimate the liquid arrangements according to the potential of mean force (PMF) values. The PMF of friction kernels and the passage across the Li+-Br− barrier was studied using the Grote–Hynes theory. The union-separation development happens in the polarization confining system.

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.

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.

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.

scholarly journals KAJIAN TEORITIS KEMAMPUAN CAPPING KATEKIN, KATEKU TANAT DAN QUARSETIN TERHADAP NANOPARTIKEL PERAK DENGAN MENGGUNAKAN METODA DFT-B

2017 ◽  
Vol 9 (1) ◽  
pp. 27
Author(s):  
Syukri Arief ◽  
Emriadi ◽  
Ade Saputra
Keyword(s):  
Experimental Data ◽  
Silver Nanoparticles ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Capping Agent ◽  
Adsorption Model ◽  
Dynamic Simulations ◽  
Adsorption Models ◽  
Quantum Parameter ◽  
Theoretical Results

Interdiffusion mechanism of catechin, catechutannic acid and quercetin are studied by using DFT-B method. But before conducting these experiment, we perform molecular dynamic simulations to find adsorption models probability of each compound. Two models adsorption of quarcetin, four models for catechin and three models for catechutannic acid have been obtained from molecular dynamic simulations. Quantum parameter of each compound, energy and properties adsorption models have been calculated and discussed. The theoretical results were found to be consistent with the experimental data reported. Futhermore, optimization adsorption model samples show that all of adsorbents have weak bonds on the surface of silver nanoparticles. The mechanism can be classified as strong physisorption, so that catechin, catechutannic acid and quercetin can be categorized as good capping agent in synthesis of silver nanoparticles.

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.

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