scholarly journals Using Molecular Dynamics to Characterize the Relationship between Membrane Components and Dynamics and Supramolecular Organization of Membrane Proteins

2021 ◽  
Author(s):  
Eric Sefah
Keyword(s):  
Molecular Dynamics ◽  
Membrane Proteins ◽  
Supramolecular Organization ◽  
Membrane Components ◽  
The Relationship

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 The Relationship between Structural Symmetry and Function in Membrane Proteins

2021 ◽  
Vol 120 (3) ◽  
pp. 24a-25a
Author(s):  
Emily L. Yaklich ◽  
Antoniya A. Aleksandrova ◽  
Lucy R. Forrest
Keyword(s):  
Membrane Proteins ◽  
Structural Symmetry ◽  
And Function ◽  
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.

scholarly journals Molecular dynamics of membrane proteins.

2004 ◽  
Author(s):  
Thomas B. Woolf ◽  
Paul Stewart Crozier ◽  
Mark Jackson Stevens
Keyword(s):  
Molecular Dynamics ◽  
Membrane Proteins
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