This repository accompanies classical density functional theory(cDFT) codes I build to investigate CO2 bubble nucleation in surfactant stabilized polymer foams. Results from this work are published in our Langmuir 2022 article (https://doi.org/10.1021/acs.langmuir.2c02913)
Codes in this repository are organized into three main sub-folders: VLE_InterfacialTension: This subfolder contains codes to solve cDFT equations in 1d cartesain cordinates, to investigate the effect of silicone polyelether surfactant on the Polyol(liquid)-CO2(gas) interfacial tension.
SurfactantMicellization: This subfolder contains codes to solve cDFT equations in spherical cordinates, to investigate the effect of CO2 concentration on the aggregation of silicone polyelether surfactant into spherical micelles.
Nucleation: This subfolder contains our implementation of string method into cDFT framework to to investigate the minimum free energy path for the CO2 bubble nucleation in surfactant statbilized polymer foams.
Each of these subfolders contain a README file that describes the system configurations, and relevant parameters.
Recommended Citation: Surfactant in a Polyol–CO2 Mixture: Insights from a Classical Density Functional Theory Study
Sriteja Mantha, Huikuan Chao, Andrew S. Ylitalo, Thomas C. Fitzgibbons, Weijun Zhou, Valeriy V. Ginzburg, and Zhen-Gang Wang Langmuir 2022 38 (51), 16172-16182 DOI: 10.1021/acs.langmuir.2c02913
This work was conducted in collaboration with scientists at Dow Chemical Company and was funded through Dow-Caltech University Partnership Initiative