不同氢化度氢化丁腈橡胶的分子结构模拟

Molecular structure simulation of hydrogenated nitrile rubbers with different hydrogenation degree

用分子模拟软件对通过丁腈胶乳原位加氢制备的氢化丁腈橡胶(HNBR)的微观结构和运动进行了全原子方法的模拟计算,根据基础理论模拟计算讨论HNBR的各种参数以及性能在丁腈胶乳加氢反应过程中的变化趋势,并与实际丁腈胶乳加氢反应得到的HNBR的表征结果进行了对比验证。结果表明,构建了不同氢化度HNBR的分子链结构模型和周期性晶胞,选择Dmol 3模块模拟的HNBR微观结构与实际结构的吻合度较高。选择COMPASS力场、利用Forcite模块对不同氢化度HNBR的玻璃化转变温度和自由体积进行的模拟计算结果表明,HNBR的玻璃化转变温度随氢化度升高呈现增大趋势,而自由体积则呈下降趋势。

With the rapid development of computer technology and simulation theory,the use of computer simulation technology to study polymer structure,properties and micro-reaction mechanism has become an important analysis method today.Using molecular simulation software can simulate the microstructure and motion of hydrogenated nitrile rubber(HNBR)obtained by in situ hydrogenation of nitrile rubber latex.According to the basic theoretical simulation calculation,the changes of the various parameters and performance of HNBR during the in situ hydrogenation reaction were discussed,and compared with the characterization results of HNBR obtained by experimental testing.The relationship between the microstructure and macro properties of HNBR obtained by in situ hydrogenation of nitrile rubber latex was explored.Correspondence and basic theories can provide theoretical guidance for the actual production process of HNBR.