Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions

Oleg Borodin; Grant D. Smith; Richard L. Jaffe

doi:10.1002/jcc.1033

Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions

Journal of Computational Chemistry ◽

10.1002/jcc.1033 ◽

2001 ◽

Vol 22 (6) ◽

pp. 641-654 ◽

Cited By ~ 49

Author(s):

Oleg Borodin ◽

Grant D. Smith ◽

Richard L. Jaffe

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Quantum Chemistry ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Silica Nanoparticles Grafted with Poly(ethylene oxide) Oligomer Chains

The Journal of Physical Chemistry B ◽

10.1021/jp2112582 ◽

2012 ◽

Vol 116 (8) ◽

pp. 2385-2395 ◽

Cited By ~ 40

Author(s):

Bingbing Hong ◽

Athanassios Z. Panagiotopoulos

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Silica Nanoparticles ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Poly(ethylene oxide)/LiI Melts. 1. Structural and Conformational Properties

Macromolecules ◽

10.1021/ma980838v ◽

1998 ◽

Vol 31 (23) ◽

pp. 8396-8406 ◽

Cited By ~ 101

Author(s):

Oleg Borodin ◽

Grant D. Smith

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Conformational Properties ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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On the elastic properties of single-walled carbon nanotubes/poly(ethylene oxide) nanocomposites using molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-015-2889-5 ◽

2016 ◽

Vol 22 (1) ◽

Cited By ~ 19

Author(s):

S. Rouhi ◽

Y. Alizadeh ◽

R. Ansari

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Elastic Properties ◽

Single Walled Carbon Nanotubes ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations ◽

Walled Carbon Nanotubes

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Dynamics of poly(ethylene oxide) in a blend with poly(methyl methacrylate): A quasielastic neutron scattering and molecular dynamics simulations study

Physical Review E ◽

10.1103/physreve.72.031808 ◽

2005 ◽

Vol 72 (3) ◽

Cited By ~ 67

Author(s):

A.-C. Genix ◽

A. Arbe ◽

F. Alvarez ◽

J. Colmenero ◽

L. Willner ◽

...

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Methyl Methacrylate ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Quasielastic Neutron ◽

Poly Ethylene Oxide ◽

Quasielastic Neutron Scattering ◽

Poly Ethylene ◽

Dynamics Simulations

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Concentration Dependence of Water Dynamics in Poly(Ethylene Oxide)/Water Solutions from Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp012949t ◽

2002 ◽

Vol 106 (20) ◽

pp. 5194-5199 ◽

Cited By ~ 29

Author(s):

Oleg Borodin ◽

Dmitry Bedrov ◽

Grant D. Smith

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Concentration Dependence ◽

Water Dynamics ◽

Water Solutions ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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A comparison of Li+ transport in dimethoxyethane, poly(ethylene oxide) and poly(tetramethylene oxide) by molecular dynamics simulations

Solid State Ionics ◽

10.1016/s0167-2738(02)00055-3 ◽

2002 ◽

Vol 147 (3-4) ◽

pp. 361-366 ◽

Cited By ~ 11

Author(s):

B FERREIRA ◽

F MULLERPLATHE ◽

A BERNARDES ◽

W DEALMEIDA

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations ◽

Tetramethylene Oxide

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On the Wrapping of Polyglycolide, Poly(Ethylene Oxide), and Polyketone Polymer Chains Around Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations

Brazilian Journal of Physics ◽

10.1007/s13538-014-0278-7 ◽

2014 ◽

Vol 45 (1) ◽

pp. 10-18 ◽

Cited By ~ 14

Author(s):

S. Rouhi ◽

Y. Alizadeh ◽

R. Ansari

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Single Walled Carbon Nanotubes ◽

Polymer Chains ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations ◽

Walled Carbon Nanotubes

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Molecular dynamics simulations of the structure and ion diffusion in poly(ethylene oxide)

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9959102633 ◽

1995 ◽

Vol 91 (16) ◽

pp. 2633 ◽

Cited By ~ 21

Author(s):

Kari Laasonen ◽

Michael L. Klein

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Ion Diffusion ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Poly(ethylene oxide)/LiI Melts. 2. Dynamic Properties

Macromolecules ◽

10.1021/ma991429h ◽

2000 ◽

Vol 33 (6) ◽

pp. 2273-2283 ◽

Cited By ~ 80

Author(s):

Oleg Borodin ◽

Grant D. Smith

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Molecular Dynamics Simulations ◽

Dynamic Properties ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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The structure of a poly(ethylene oxide) melt from neutron scattering and molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.1418727 ◽

2001 ◽

Vol 115 (23) ◽

pp. 10998-11003 ◽

Cited By ~ 22

Author(s):

B. K. Annis ◽

Oleg Borodin ◽

Grant D. Smith ◽

C. J. Benmore ◽

A. K. Soper ◽

...

Keyword(s):

Molecular Dynamics ◽

Ethylene Oxide ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Oxide Melt ◽

Poly Ethylene Oxide ◽

Poly Ethylene ◽

Dynamics Simulations

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