Deconstructing the behavior of donor–acceptor copolymers in solution & the melt: the case of PTB7

2019 ◽  
Vol 21 (15) ◽  
pp. 7802-7813 ◽  
Author(s):  
Sean M. Ryno ◽  
Chad Risko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Condensed Phase ◽  
Structure Dynamics ◽  
Donor Acceptor ◽  
Dynamics Simulations

Molecular dynamics simulations of the donor–acceptor copolymer PTB7 at near experimental scale reveal structure–dynamics correlations in the condensed phase.

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization

2017 ◽  
Vol 19 (16) ◽  
pp. 10358-10370 ◽  
Author(s):  
Th. Dhileep N. Reddy ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Alkyl Group ◽  
Structure Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations.

Initial Decomposition of the Condensed-Phase β-HMX under Shock Waves: Molecular Dynamics Simulations

2012 ◽  
Vol 116 (46) ◽  
pp. 13696-13704 ◽  
Author(s):  
Ni-Na Ge ◽  
Yong-Kai Wei ◽  
Guang-Fu Ji ◽  
Xiang-Rong Chen ◽  
Feng Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Shock Waves ◽  
Molecular Dynamics Simulations ◽  
Condensed Phase ◽  
Dynamics Simulations

scholarly journals Structural dynamics of an excited donor–acceptor complex from ultrafast polarized infrared spectroscopy, molecular dynamics simulations, and quantum chemical calculations

2019 ◽  
Vol 21 (22) ◽  
pp. 11797-11809 ◽  
Author(s):  
Christopher A. Rumble ◽  
Eric Vauthey
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Structural Dynamics ◽  
Quantum Chemical ◽  
Large Scale ◽  
Acceptor Complex ◽  
Polarized Infrared Spectroscopy ◽  
Donor Acceptor ◽  
Dynamics Simulations

Infrared anisotropy experiments and mixed quantum/classical computations demonstrate large scale reorientation following excitation of a donor/acceptor complex.

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