Molecular Dynamics of "Hairy Rod" Molecules in the Solid State: Poly(.gamma.-methyl L-glutamate)-co-(.gamma.-n-octadecyl L-glutamate) in Solution-Cast Films

1995 ◽  
Vol 28 (16) ◽  
pp. 5487-5497 ◽  
Author(s):  
A. Schmidt ◽  
S. Lehmann ◽  
M. Georgelin ◽  
G. Katana ◽  
K. Mathauer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Cast Films ◽  
Solution Cast

Solution-cast films of poly(3,4-ethylenedioxythiophene) as ion-to-electron transducers in all-solid-state ion-selective electrodes

2004 ◽  
Vol 97 (2-3) ◽  
pp. 182-189 ◽  
Author(s):  
Mercedes Vázquez ◽  
Petter Danielsson ◽  
Johan Bobacka ◽  
Andrzej Lewenstam ◽  
Ari Ivaska
Keyword(s):  
Solid State ◽  
Ion Selective Electrodes ◽  
Cast Films ◽  
Solution Cast

Ordered Structures of Styrene Butadiene Block Copolymers

1967 ◽  
Vol 40 (5) ◽  
pp. 1526-1528
Author(s):  
Ed Vanzo
Keyword(s):  
Solid State ◽  
Block Copolymers ◽  
Mechanical Deformation ◽  
Solution Properties ◽  
Two Dimensional ◽  
Ordered Structure ◽  
Ordered Structures ◽  
Polymer Molecules ◽  
Cast Films ◽  
Styrene Butadiene

Abstract Anionically prepared block copolymers of butadiene and styrene exhibit solution properties which result from a two dimensional ordering of the polymer molecules. The most notable of these properties is the iridescent colors of toluene solutions which are dependent on concentration and abruptly change on mechanical deformation. Electron micrographs of the surface of cast films indicate that the ordered structure is retained to some degree in the solid state.

Melting of nanoporous-crystalline and Co-Crystalline solution cast films of Poly(2,6-dimethyl-1,4-phenylene) oxide

Polymer ◽  
2021 ◽  
pp. 123935
Author(s):  
Baku Nagendra ◽  
Manohar Golla ◽  
Christophe Daniel ◽  
Paola Rizzo ◽  
Gaetano Guerra
Keyword(s):  
Cast Films ◽  
Phenylene Oxide ◽  
Solution Cast ◽  
Crystalline Solution

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.

Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

2014 ◽  
Vol 118 (19) ◽  
pp. 5119-5129 ◽  
Author(s):  
Sara K. Hansen ◽  
Mikkel Vestergaard ◽  
Lea Thøgersen ◽  
Birgit Schiøtt ◽  
Niels Chr. Nielsen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Molecular Dynamics Simulations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Lipid Dynamics ◽  
Dynamics Simulations

Theoretical study of Na+ transport in the solid-state electrolyte Na3OBr based on deep potential molecular dynamics

2021 ◽  
Author(s):  
Han-Xiao Li ◽  
Xu-Yuan Zhou ◽  
Yue-Chao Wang ◽  
Hong Jiang
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Theoretical Study ◽  
Na Transport ◽  
Solid State Electrolyte

Deep potential molecular dynamics is used to study Na+ transport in Na3OBr.

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