文献类型：期刊文献

中文题名：超临界CO_(2)在聚氨酯体系中溶解扩散行为的分子动力学模拟研究

英文题名：Molecular dynamics simulation to investigate the solubility and diffusion of supercritical CO_(2)in polyurethane systems

作者：杨李慧[1];郑伟中[1];孙伟振[1];赵玲[1]

机构：[1]华东理工大学化工学院,化学工程联合国家重点实验室,上海200237

年份：2018

卷号：47

期号：1

起止页码：1

中文期刊名：石油化工

外文期刊名：Petrochemical Technology

收录：CSTPCD;;Scopus;北大核心:【北大核心2017】；CSCD:【CSCD2017_2018】；

基金：国家重点研发计划项目(2016YFB0302202);国家自然科学基金资助项目(21676092)。

语种：中文

中文关键词：分子动力学;二氧化碳;相容性;扩散

外文关键词：molecular dynamics simulation;carbon dioxide;compatibility;diffusion

摘要：基于聚合物-聚合物相互作用和聚合物-CO_(2)相互作用对溶解性能及聚合物自由体积分数和CO_(2)扩散系数的影响,通过分子动力学模拟方法研究了多元醇聚合单体、温度、压力以及多元醇与异氰酸酯间反应程度对CO_(2)在聚氨酯体系中的溶解和扩散性能的影响。实验结果表明,CO_(2)与多元醇的相容性随丙二醇类聚合单体含量的增加、体系温度的降低、压力的升高而增加;溶解过程中聚合物-CO_(2)相互作用是主导因素;随着反应程度的增加,CO_(2)与聚氨酯体系的相容性降低,扩散系数减小,且CO_(2)与聚氨酯体系的相容性及扩散系数从未反应至反应程度为1/2的过程中变化幅度较大。研究结果可为CO_(2)辅助聚氨酯泡沫制备的原材料配方选择和工艺参数优化提供指导。
Based on the polymer-polymer and polymer-CO_(2)interactions,as well as the free volume fraction and diffusion coefficient of CO_(2),the solubility and diffusion properties of CO_(2)in a series of polyol and polyurethanes with different reaction conversion were calculated through molecular dynamics simulation.The effects of polymerization monomer of polyols,temperature,CO_(2)pressure,and reaction degree are investigated.The simulation result has demonstrated that high polypropylene glycol units,high pressure and low temperature are beneficial to the solubility of CO_(2).The polymer-CO_(2)interaction plays the dominant role on the compatibility between polyol and CO_(2).The solubility and the diffusion coefficient of CO_(2)in the polyurethane all decrease with the increase of the degree of reaction.Hopefully,the results can bring insights into the formula selection and parameter optimization for CO_(2)assisted polyurethane foaming process.