Origin of the Distribution of Potential Barriers for Methyl Group Dynamics in Glassy Polymers:  A Molecular Dynamics Simulation in Polyisoprene

2000 ◽  
Vol 33 (21) ◽  
pp. 8077-8084 ◽  
Author(s):  
F. Alvarez ◽  
A. Alegría ◽  
J. Colmenero ◽  
T. M. Nicholson ◽  
G. R. Davies
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Group Dynamics ◽  
Glassy Polymers ◽  
Dynamics Simulation ◽  
Methyl Group ◽  
Potential Barriers ◽  
Methyl Group Dynamics

Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers

Soft Matter ◽  
2018 ◽  
Vol 14 (3) ◽  
pp. 440-447 ◽  
Author(s):  
Kai Zhang ◽  
Dong Meng ◽  
Florian Müller-Plathe ◽  
Sanat K. Kumar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gas Mixtures ◽  
Glassy Polymers ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Membrane Separations ◽  
Coarse Grained Molecular Dynamics

Membrane separations of gas mixtures strive to maximize the permeability of a desired species while keeping out undesired ones.

Methyl group dynamics in glassy polymers by neutron scattering: from classical to quantum motions

2000 ◽  
Vol 276-278 ◽  
pp. 322-325 ◽  
Author(s):  
J. Colmenero ◽  
A.J. Moreno ◽  
A. Alegría ◽  
F. Alvarez ◽  
R. Mukhopadhyay ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Group Dynamics ◽  
Glassy Polymers ◽  
Methyl Group ◽  
Methyl Group Dynamics

Molecular dynamics simulation of methyl group relaxation in water

1991 ◽  
Vol 94 (5) ◽  
pp. 4097-4098 ◽  
Author(s):  
Göran Widmalm ◽  
Richard W. Pastor ◽  
T. E. Bull
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Methyl Group

Ab Initio Molecular Dynamics Simulations of Molecular Crystals

1995 ◽  
Vol 408 ◽  
Author(s):  
Mark E. Tuckerman ◽  
Tycho von Rosenvinge ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Methyl Group ◽  
Chloride Dihydrate ◽  
Dynamics Simulations

Molecular crystals are studied using the Car-Parrinello ab initio molecular dynamics simulation technique. In particular, the motion of protons in a variety of systems is considered. Results are presented on the rotation of the methyl group in solid nitromethane and proton transfer through a hydrogen bond in hydrogen chloride dihydrate crystal.

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