密度泛函理论在聚合物发泡领域中的应用研究进展  

Research Progress in Density Functional Theory Used in Field of Polymer Foaming

作　　者：董星彤 王向东[1] 孙晓红 陈士宏[1] DONG Xingtong;WANG Xiangdong;SUN Xiaohong;CHEN Shihong(School of Chemical and Materials Engineering,Beijing Technology and Business University,Beijing 100048,China;School of Artificial Intelligence,Beijing Technology and Business University,Beijing 100048,China)

机构地区：[1]北京工商大学化学与材料工程学院,北京100048 [2]北京工商大学人工智能学院,北京100048

出　　处：《中国塑料》2021年第7期126-133,共8页China Plastics

摘　　要：阐述了在发泡领域引入密度泛函理论的原因,综述了国内外对密度泛函理论的研究现状,详细介绍了密度泛函理论在高分子体系中尤其是在发泡领域中的发展与应用研究进展;总结了基于均相成核、非均相成核方法并结合不同动力学、热力学公式的创新的密度泛函模型,并对这些模型的应用进行了综述;将密度泛函模型与其他计算模型进行比对,以体现出其在聚合物发泡机理研究中的独特性。This article introduced the reasons that the density functional theory was introduced into the field of foaming.The current research status of density functional theory at home and abroad was reviewed.The development and application of density functional theory in polymer systems were introduced,especially in the field of foaming.An innovative DFT model based on the homogeneous and heterogeneous nucleation combined with different dynamic and thermodynamic formulas was summarized.The applications of this DFT model were reviewed.Finally,a comparative analysis was presented for the DFT model and other computational models to reflect its uniqueness in the polymer foaming process.

关 键 词：密度泛函理论 聚合物发泡 模型模拟 密度分布 气泡成核 

分 类 号：TQ328[化学工程—合成树脂塑料工业]