超临界CO_(2)在PCDL中溶解扩散的分子动力学模拟  

Molecular Dynamics Simulation of Dissolution and Diffusion of Supercritical CO_(2) in Polycarbonate Diols

作　　者：姜苏 刘红宇[1] 贾睿 孙雪苗 沈慧玲 谢凯欣 JIANG Su;LIU Hongyu;JIA Rui;SUN Xuemiao;SHEN Huiling;XIE Kaixin(School of Petrochemical Engineering,Shenyang University of Technology,Liaoyang 111003,Liaoning,China)

机构地区：[1]沈阳工业大学石油化工学院,辽宁辽阳111003

出　　处：《聚氨酯工业》2021年第4期42-45,共4页Polyurethane Industry

基　　金：辽宁省教育厅一般计划项目(编号:LGD2016034)。

摘　　要：通过分子动力学模拟,研究了温度和压力的改变对超临界CO_(2)在聚碳酸酯二醇中的溶解和扩散行为的影响。结果表明,降低温度和升高压力有利于超临界CO_(2)的溶解;降低压力和升高温度有利于超临界CO_(2)的扩散。研究结果可以为相关发泡工艺参数的设置提供参考。The effects of temperature and pressure on the dissolution and diffusion behavior of supercritical CO_(2)in polycarbonate diols were studied by molecular dynamics simulation.The results showed that the decrease of temperature and the increase of pressure were conducive to the dissolution of supercritical CO_(2),and the decrease of pressure and the increase of temperature were conducive to the diffusion of supercritical CO_(2).The research results could provide reference for setting foaming process parameters.

关 键 词：聚碳酸酯二醇 超临界二氧化碳 分子动力学模拟 相容性 扩散 

分 类 号：TQ323.8[化学工程—合成树脂塑料工业]