Molecular dynamics study of the rate of melting of a crystalline polyethylene molecule: effect of chain folding

1990 ◽  
Vol 23 (21) ◽  
pp. 4671-4677 ◽  
Author(s):  
Bobby G. Sumpter ◽  
Donald W. Noid ◽  
Bernhard Wunderlich ◽  
Stephen Z. D. Cheng
Keyword(s):  
Molecular Dynamics ◽  
Chain Folding ◽  
Polyethylene Molecule ◽  
Crystalline Polyethylene

Molecular Dynamics Simulations on the Chain Fold During the Isothermal Orientation of n-Alkanes on Graphene

2021 ◽  
Author(s):  
Zhi Meng Zhang ◽  
Hua Yang ◽  
Jun Xia Shi ◽  
Jia Jun Wang ◽  
Zheng Guo Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Orientation ◽  
Dynamics Simulation ◽  
Ordered Structure ◽  
Graphene Surface ◽  
Parallel Orientation ◽  
Chain Folding ◽  
Hydrocarbon Chains ◽  
Simulation Results ◽  
Dynamics Simulations

Abstract The orientation of hydrocarbon chains plays a key role in the applications of organic materials. And chain folding in the process of molecular orientation is also of great significance for the design of organic molecular thin films. The effect of chain length and simulation temperature on the isothermal orientation of n-alkanes on graphene surface is studied by molecular dynamics simulation in this paper. And the chain folding is also described. The n-alkanes can form perpendicular ordered structure, parallel ordered structure or perpendicular orientation at relative low temperature and parallel orientation at relative high temperature on graphene surface. The chain fold happens when long n-alkanes form perpendicular ordered structure on graphene surface. And the simulation results show the interactions of n-alkane−graphene and n-alkane−n-alkane affect chain fold.

Detailed atomistic molecular-dynamics simulation of the orthorhombic phase of crystalline polyethylene and alkane crystals

2001 ◽  
Vol 115 (8) ◽  
pp. 3937-3950 ◽  
Author(s):  
Ioanna-Elisavet Mavrantza ◽  
Dimitris Prentzas ◽  
Vlasis G. Mavrantzas ◽  
Costas Galiotis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Orthorhombic Phase ◽  
Dynamics Simulation ◽  
Crystalline Polyethylene
Sign in / Sign up

Export Citation Format

Share Document