STUDY ON THE STRESS RELAXATION OF HNBR BY MOLECULAR DYNAMICS SIMULATION AT DIFFERENT PRESSURES

ZHANG Guorong; LU Yonglai; GAO Yuekai; YUE Dongmei; WU Sizhu

doi:10.3724/SP.J.1105.2012.11159

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STUDY ON THE STRESS RELAXATION OF HNBR BY MOLECULAR DYNAMICS SIMULATION AT DIFFERENT PRESSURES

Research Article | 更新时间：2021-03-19

- STUDY ON THE STRESS RELAXATION OF HNBR BY MOLECULAR DYNAMICS SIMULATION AT DIFFERENT PRESSURES
- Acta Polymerica Sinica Issue 3, Pages: 272-277(2012)
- 作者机构：
  
  北京化工大学北京市新型高分子材料制备与加工重点实验室,北京,100029
- 作者简介：
- 基金信息：
- DOI：10.3724/SP.J.1105.2012.11159
  CLC：
- Published：20 March 2012，
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ZHANG Guorong, LU Yonglai, GAO Yuekai, YUE Dongmei, WU Sizhu. STUDY ON THE STRESS RELAXATION OF HNBR BY MOLECULAR DYNAMICS SIMULATION AT DIFFERENT PRESSURES. [J]. Acta Polymerica Sinica (3):272-277(2012)
DOI：

ZHANG Guorong, LU Yonglai, GAO Yuekai, YUE Dongmei, WU Sizhu. STUDY ON THE STRESS RELAXATION OF HNBR BY MOLECULAR DYNAMICS SIMULATION AT DIFFERENT PRESSURES. [J]. Acta Polymerica Sinica (3):272-277(2012) DOI： 10.3724/SP.J.1105.2012.11159.

摘要

采用分子动力学模拟方法构建了氢化丁腈橡胶的分子链结构并计算出不同压缩比下的均方回转半径

同时对应力弛豫进行了理论预测并与压缩应力弛豫实验结果进行了对比.研究发现

均方回转半径随着压力的增大而逐渐降低

随着温度的增大而逐渐增大;在不同压力下

应力均随着时间的增大而逐渐降低而且当时间达到一定程度后应力降低逐渐平缓;计算结果表明压力增大或低温下均方回转半径小、弛豫时间长

体系越表现出弹性特征

此结果表明可用均方回转半径的变化来定量描述橡胶材料体系的应力弛豫变化

分子模拟得到的应力弛豫规律与实验结果有较好吻合.

Abstract

The stress relaxations of HNBR were studied by molecular dynamics (MD) simulation.The structure of hydrogenated nitrile butadiene rubber (HNBR) was constructed and several circles of energy minimization (MM) and MD simulation were applied.The distribution function of gyration radius was calculated under different compression ratios and temperatures.The fitting functions of normal stress with time under different pressures were obtained.Compression stress relaxation experiment of different compression ratios was also conducted.Comparing with the coefficient of stress relaxation from the experiment

it was found that the theoretical stress relaxation curves were similar to the experimental data.The results indicated that the mean-square radius of gyration decreased with the enhancement of pressure and it decreased with the reduction of temperature

which corresponded to the typical viscoelasticity stress relaxation behaviors of polymers.It is confirmed that the variation of mean-square radius can be used to quantitatively describe the stress relaxation of rubber system and a good agreement between the theoretical curves with the experimental data can be obtained from MD simulation.

关键词

分子动力学模拟氢化丁腈橡胶均方回转半径应力弛豫

Keywords

Molecular dynamics simulationHNBRMean square radius of gyrationStress relaxation

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Related Institution

Naval Architecture and Ocean Engineering College, Dalian Maritime University

Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology

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Center for Soft Condensed Matter Physics & Interdisciplinary Research, School of Physical Science and Technology, Soochow University

Key Laboratory of New Energy Physics & Materials Science in Universities of Shandong (China University of Petroleum (East China))

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