Prediction of glass transition temperature of chitosan through molecular dynamics simulation

QIU Fusheng1; 2

doi:10.3969/j.issn.0438-1157.2012.07.043

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Prediction of glass transition temperature of chitosan through molecular dynamics simulation

更新时间：2025-12-10

- Prediction of glass transition temperature of chitosan through molecular dynamics simulation
- CIESC Journal Issue 7, Pages: 2285-2289(2012)
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- DOI：10.3969/j.issn.0438-1157.2012.07.043
  CLC：
- Online First：05 July 2012，
  
  Published：05 July 2012
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QIU Fusheng1, 2. Prediction of glass transition temperature of chitosan through molecular dynamics simulation[J]. CIESC Journal, 2012, (7): 2285-2289.
DOI：

QIU Fusheng1, 2. Prediction of glass transition temperature of chitosan through molecular dynamics simulation[J]. CIESC Journal, 2012, (7): 2285-2289. DOI： 10.3969/j.issn.0438-1157.2012.07.043.

摘要

为了预测壳聚糖的玻璃化转变温度，在COMPASS力场和恒温恒压（NPT）系综条件下，利用分子动力学模拟方法，在343～543 K温度范围内研究了壳聚糖的玻璃化转变行为，通过模拟体系在不同温度下的比体积、回转半径和能量参数，获得了壳聚糖的玻璃化转变温度(Tg)。研究结果表明

壳聚糖的比体积、回转半径、内能随温度有规律的变化并在Tg处发生转折。模拟计算得到的壳聚糖的Tg与实验方法获得的值基本相符，分子动力学方法可用于壳聚糖玻璃化转变温度的预测。其中，通过回转半径-温度曲线获得的Tg与实验值最相符，回转半径是影响玻璃化转变的一个重要因素，可用于预测聚合物的玻璃化转变温度。

Abstract

The glass transition behavior of chitosan was studied through molecular dynamics (MD)simulation with the range of temperatures from 343 K to 543 K

and the glass transition temperature Tg of chitosan was obtained.The molecular mechanics force field used in this study was COMPASS(condensed-phase optimized molecular potentials for atomistic simulation studies)which has been validated for chitosan in some previous communications.Under the COMPASS force field and in the NPT ensemble

the specific volumes

radii of gyration and energies of chitosan at different temperatures were calculated.The results showed that the specific volume

radius of gyration and internal energy of chitosan regularly changed along with the change of temperature

and the transition began at the Tg point.The calculated Tg

especially the value obtained from the slop transition of the radius of gyration vs temperature curve

was in good agreement with the experimental results.Therefore

the radius of gyration has great influence on glass transition

and the MD simulation method is a useful tool to predict the glass transition temperature of polymer.

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