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

doi:10.19491/j.issn.1001-9278.2021.07.020

Abstract

Abstract:

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.

Key words: density functional theory, polymer foaming, modeling simulation, density distribution, bubble nucleation

CLC Number:

TQ328

DONG Xingtong, WANG Xiangdong, SUN Xiaohong, CHEN Shihong. Research Progress in Density Functional Theory Used in Field of Polymer Foaming[J]. China Plastics, 2021, 35(7): 126-133.

Figures/Tables 5

Fig.1. Nucleation rate isotherms under different supersaturations

Fig.2. Supersaturation ratio of nucleation as a function of temperature

Fig.3. Schematic diagram of heterogeneous nucleation

Fig.4. Predicted and experimental CO2 solubilities in PCL matrix

Fig.5. Prediction curve of CO2?H2O induced PS swelling ratio

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