The relationship between charge and molecular dynamics in viscous acid hydrates

2021 ◽  
Vol 155 (1) ◽  
pp. 014505
Author(s):  
S. Ahlmann ◽  
P. Münzner ◽  
K. Moch ◽  
A. P. Sokolov ◽  
R. Böhmer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
The Relationship

scholarly journals Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries

Micromachines ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 1012
Author(s):  
Takuya Mabuchi ◽  
Koki Nakajima ◽  
Takashi Tokumasu
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ion Transport ◽  
Polyethylene Oxide ◽  
Polymer Electrolytes ◽  
Li Ion Batteries ◽  
Transport Mechanisms ◽  
Li Ion ◽  
Dynamics Simulations ◽  
The Relationship

Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to investigate the relationship between Li-ion transport and polymer morphology. Polyethylene oxide (PEO) and poly(diethylene oxide-alt-oxymethylene), P(2EO-MO), were used as the electrolyte materials, and the effects of salt concentrations and polymer types on the ion transport properties were explored. The size and number of LiTFSI clusters were found to increase with increasing salt concentrations, leading to a decrease in ion diffusivity at high salt concentrations. The Li-ion transport mechanisms were further analyzed by calculating the inter/intra-hopping rate and distance at various ion concentrations in PEO and P(2EO-MO) polymers. While the balance between the rate and distance of inter-hopping was comparable for both PEO and P(2EO-MO), the intra-hopping rate and distance were found to be higher in PEO than in P(2EO-MO), leading to a higher diffusivity in PEO. The results of this study provide insights into the correlation between the nanoscopic structures of ion solvation and the dynamics of Li-ion transport in polymer electrolytes.

Hydrophobicity: effect of density and order on water's rotational slowing down

Soft Matter ◽  
2015 ◽  
Vol 11 (40) ◽  
pp. 7977-7985 ◽  
Author(s):  
John Tatini Titantah ◽  
Mikko Karttunen
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Van Der Waals ◽  
Bulk Water ◽  
Water Density ◽  
Temperature Range ◽  
Slowing Down ◽  
Local Water ◽  
The Relationship

Ab initio molecular dynamics (AIMD) simulations of over 4.5 ns were performed in the temperature range of T = 260–350 K with van der Waals corrections to investigate the relationship between local water density and tetrahedral order in bulk water and in the presence of a hydrophobe, tetramethylurea (TMU).

Molecular Dynamics Simulation of Al2O3-SiC Interface

2011 ◽  
Vol 697-698 ◽  
pp. 192-197 ◽  
Author(s):  
Ting Ting Zhou ◽  
Chuan Zhen Huang ◽  
Han Lian Liu ◽  
Bin Zou ◽  
Hong Tao Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Energy ◽  
Diffusion Coefficients ◽  
Diffusion Mechanism ◽  
Dynamics Simulation ◽  
Interface Model ◽  
Relationship Of ◽  
The Relationship ◽  
And Diffusion

The interfacial energy and diffusion phenomenon of the Al2O3(012)-SiC (011) interface model are studied based on molecular dynamics. The interfacial energy increases firstly until reaches its maximum 0.459J/m2at the temperature of 1500K and then decreases. The relationship of diffusion coefficients for each kind of atoms is C>Si>O>Al. Diffusion coefficients of atoms increase at first and then decrease as the temperature goes up. This indicates the diffusion mechanism has been changed during the temperature rising process.

scholarly journals Probing the Relationship between Anti-Pneumocystis carinii Activity and DNA Binding of Bisamidines by Molecular Dynamics Simulations

Molecules ◽  
2015 ◽  
Vol 20 (4) ◽  
pp. 5942-5964 ◽  
Author(s):  
Teresa Żołek ◽  
Dorota Maciejewska ◽  
Jerzy Żabiński ◽  
Paweł Kaźmierczak ◽  
Mateusz Rezler
Keyword(s):  
Molecular Dynamics ◽  
Dna Binding ◽  
Molecular Dynamics Simulations ◽  
Pneumocystis Carinii ◽  
Dynamics Simulations ◽  
The Relationship

scholarly journals MOLECULAR DYNAMICS SIMULATION OF ADHESION FORCES IN A DIPALMITOYLPHOSPHATIDYLCHOLINE MEMBRANE

2007 ◽  
Vol 14 (04) ◽  
pp. 671-675 ◽  
Author(s):  
JUN YIN ◽  
YA-PU ZHAO
Keyword(s):  
Molecular Dynamics ◽  
Brownian Dynamics ◽  
Md Simulation ◽  
Adhesion Energy ◽  
Effective Length ◽  
Dynamics Simulation ◽  
Adhesion Forces ◽  
Gel Phase ◽  
Different Origins ◽  
The Relationship

Adhesion forces of Dipalmitoylphosphatidylcholine (DPPC) membrane in the gel phase are investigated by molecular dynamics (MD) simulation. In the simulations, individual DPPC molecules are pulled out of DPPC membranes with different rates and we get the maximum adhesion forces of DPPC membrane. We find that the maximum adhesion forces increase with pull rate, from about 400 to 700 pN when pull rates are from 0.001 to 0.03 nm/ps. We analyze the relationship between pull rate and adhesion forces of different origins using Brownian dynamics and notice that viscosity of solvent plays an important role in adhesion forces. Then we simulate the motion of a single DPPC molecule in solvent and it elucidates that the maximum drag force is almost linear with respect to the pull rate. We use Stokes' relation to describe the motion of a single DPPC molecule and deduce the effective length of a DPPC molecule. Conformational analyses indicate that the free energy variation of a DPPC molecule inside and outside of the DPPC membrane is an essential part of adhesion energy.

scholarly journals Analyzing In Silico the Relationship Between the Activation of the Edema Factor and Its Interaction With Calmodulin

2020 ◽  
Vol 7 ◽  
Author(s):  
Irène Pitard ◽  
Damien Monet ◽  
Pierre L. Goossens ◽  
Arnaud Blondel ◽  
Thérèse E. Malliavin
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Md Simulations ◽  
Catalytic Site ◽  
Stacking Interactions ◽  
Long Distance ◽  
Edema Factor ◽  
Allosteric Communication ◽  
Network Of Hydrogen Bonds ◽  
The Relationship

Molecular dynamics (MD) simulations have been recorded on the complex between the edema factor (EF) of Bacilllus anthracis and calmodulin (CaM), starting from a structure with the orthosteric inhibitor adefovir bound in the EF catalytic site. The starting structure has been destabilized by alternately suppressing different co-factors, such as adefovir ligand or ions, revealing several long-distance correlations between the conformation of CaM, the geometry of the CaM/EF interface, the enzymatic site and the overall organization of the complex. An allosteric communication between CaM/EF interface and the EF catalytic site, highlighted by these correlations, was confirmed by several bioinformatics approaches from the literature. A network of hydrogen bonds and stacking interactions extending from the helix V of of CaM, and the residues of the switches A, B and C, and connecting to catalytic site residues, is a plausible candidate for the mediation of allosteric communication. The greatest variability in volume between the different MD conditions was also found for cavities present at the EF/CaM interface and in the EF catalytic site. The similarity between the predictions from literature and the volume variability might introduce the volume variability as new descriptor of allostery.

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