A STUDY ON THE STRUCTURAL TRANSITION OF A SINGLE POLYMER CHAIN BY PARALLEL TEMPERING MOLECULAR DYNAMICS SIMULATION

Zhou-ting Jiang; Peng Xu; Ting-ting Sun

doi:10.1007/s10118-012-1101-y

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A STUDY ON THE STRUCTURAL TRANSITION OF A SINGLE POLYMER CHAIN BY PARALLEL TEMPERING MOLECULAR DYNAMICS SIMULATION

Paper | Updated：2023-01-03

- A STUDY ON THE STRUCTURAL TRANSITION OF A SINGLE POLYMER CHAIN BY PARALLEL TEMPERING MOLECULAR DYNAMICS SIMULATION
- Chinese Journal of Polymer Science Vol. 30, Issue 1, Pages: 45-55(2012)
- Affiliations：
  
  a.Department of Applied Physics, China Jiliang University, Hangzhou 310018, China
  b.College of Information and Electronic Engineering, Zhejiang Gongshang University, Hangzhou 310018, China
- Author bio：
  
  **Zhou-ting Jiang (姜舟婷), E-mail: jiangzhouting@hotmail.com
- Funds：
- DOI：10.1007/s10118-012-1101-y
  CLC：
- Received：27 January 2011，
  
  Revised：2011-03-28，
  
  Accepted：23 May 2011，
  
  Published：2012-01
- Accepted：
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Zhou-ting Jiang, Peng Xu, Ting-ting Sun. A STUDY ON THE STRUCTURAL TRANSITION OF A SINGLE POLYMER CHAIN BY PARALLEL TEMPERING MOLECULAR DYNAMICS SIMULATION[J]. Chinese Journal of Polymer Science, 2012, 30(1): 45-55.
DOI：

Zhou-ting Jiang, Peng Xu, Ting-ting Sun. A STUDY ON THE STRUCTURAL TRANSITION OF A SINGLE POLYMER CHAIN BY PARALLEL TEMPERING MOLECULAR DYNAMICS SIMULATION[J]. Chinese Journal of Polymer Science, 2012, 30(1): 45-55. DOI： 10.1007/s10118-012-1101-y.

摘要

Abstract

The structural transition of a single polymer chain with chain length of 100

200 and 300 beads was investigated by parallel tempering MD simulation. Our simulation results can capture the structural change from random coil to orientationally ordered structure with decreasing temperature. The clear transition was observed on the curves of radius of gyration and global orientational order parameter

as the function of temperature

which demonstrated structural formation of a single polymer chain. The linear relationships between three components of square radius of gyration

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and global orientational order

can be obtained under the structurally transformational process. The slope of the linear relationship between

(or

-axis) component

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(or

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) and

is negative

while that of

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as the function of

is positive. The absolute value of slope is proportional to the chain length. Once the single polymer chain takes the random coil or ordered configuration

the linear relationship is invalid. The conformational change was also analyzed on microscopic scale. The polymer chain can be treated as the construction of rigid stems connecting by flexible loops. The deviation from exponentially decreased behavior of stem length distribution becomes prominent

indicating a stiffening of the chain arises leading to more and more segments ending up in the

trans

state with decreasing temperature. The stem length

is about 21 bonds indicating the polymer chain is ordered with the specific fold length. So

the simulation results

which show the prototype of a liquid-crystalline polymer chain

are helpful to understand the crystallization process of crystalline polymers.

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