Chain dynamics and conformational transition in cis-polyisoprene: Comparison between melt and subglass state by molecular dynamics simulations

2000 ◽  
Vol 113 (10) ◽  
pp. 4433-4443 ◽  
Author(s):  
Mitsuhiro Fukuda ◽  
Hiroaki Kikuchi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Transition ◽  
Chain Dynamics ◽  
Dynamics Simulations ◽  
In Cis

UNDERSTANDING DIFFERENT LCST LEVELS OF POLY(N-ALKYLACRYLAMIDE)S BY MOLECULAR DYNAMICS SIMULATIONS AND QUANTUM MECHANICS CALCULATIONS

2011 ◽  
Vol 10 (03) ◽  
pp. 359-370 ◽  
Author(s):  
JUAN PANG ◽  
HU YANG ◽  
JING MA ◽  
RONGSHI CHENG
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Steric Effect ◽  
Conformational Transition ◽  
Methyl Group ◽  
Branched Chain ◽  
Dynamics Simulations ◽  
Different Levels

Poly(N-alkylacrylamide) is a group of thermo-sensitive polymers that include poly (N-isopropylacrylamide), poly(N-n-propylacrylamide), poly(N-isopropylmethacryl-amide), and so on. The polymers exhibit different levels of lower critical solution temperatures (LCST) in aqueous solutions. In this article, their monomers and oligomers with 10 repeating units are selected, respectively, to demonstrate the cause of different LCST levels of the polymers in aqueous solutions using molecular dynamics simulations and quantum mechanics calculations. The monomers have functional groups of different steric volume that greatly affect the conformational transition of chains and LCST levels of the polymers. A branched chain of N-propyl group in N-isopropylacrylamide and an additional methyl group at α-carbon in N-isopropylmethacrylamide both increase the steric effect, making it more difficult for monomers to draw closer and resulting in higher LCST levels of the polymers. In addition, the simulated results from their corresponding oligomers exhibit the similar trend to those from the monomers.

Motional coherency in chain dynamics of polybutadiene studied by molecular dynamics simulations

Polymer ◽  
2006 ◽  
Vol 47 (16) ◽  
pp. 5973-5978 ◽  
Author(s):  
Kazuhiro Takemura ◽  
Hidemine Furuya ◽  
Toshiji Kanaya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Dynamics ◽  
Dynamics Simulations

scholarly journals Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations

2011 ◽  
Vol 44 (7) ◽  
pp. 2311-2315 ◽  
Author(s):  
Kahyun Hur ◽  
Cheol Jeong ◽  
Roland G. Winkler ◽  
Naida Lacevic ◽  
Richard H. Gee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Linear Polyethylene ◽  
Chain Dynamics ◽  
Polyethylene Melts ◽  
Dynamics Simulations
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