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

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.