Molecular dynamics study of polyethylene chain non-isothermal crystallisation: effects of chain length and branch structure

2019 ◽  
Vol 45 (12) ◽  
pp. 967-974 ◽  
Author(s):  
Rui Gao ◽  
Li Zhao ◽  
Yunqi Shao ◽  
Zhen Liu ◽  
Xuelian He ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Isothermal Crystallisation

scholarly journals Investigation of the polyurethane chain length influence on the molecular dynamics in networks crosslinked by hyperbranched polyester

Polymer ◽  
2006 ◽  
Vol 47 (20) ◽  
pp. 7207-7215 ◽  
Author(s):  
Przemyslaw Czech ◽  
Lidia Okrasa ◽  
Francoise Méchin ◽  
Gisele Boiteux ◽  
Jacek Ulanski
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Hyperbranched Polyester

THE "FOLDING" BEHAVIORS OF HOMOPOLYMERS WITH ONE END FIXED

2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Conformational Changes ◽  
Canonical Ensemble ◽  
Interaction Strength ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Native Conformation ◽  
Collapse Temperature

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .

Scrutiny of chain-length and N-terminal effects in α-helix folding: a molecular dynamics study on polyalanine peptides

2016 ◽  
Vol 35 (9) ◽  
pp. 1923-1935 ◽  
Author(s):  
Bhupesh Goyal ◽  
Anil Kumar ◽  
Kinshuk Raj Srivastava ◽  
Susheel Durani
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Α Helix

Effect of chain length on nanoscratching of polystyrene: a molecular dynamics study

2012 ◽  
Author(s):  
Junjie Zhang ◽  
Kai Du ◽  
Fangda Xu ◽  
Tao Sun ◽  
Yongjian Tang
Keyword(s):  
Molecular Dynamics ◽  
Chain Length
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