Thermodynamic Perturbation Theory for Charged Branched Polymers DOI
Leying Qing, Xiujun Wang, Shichao Li

et al.

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 18, 2024

Classical density functional theory (DFT) provides a versatile framework to study the polymers with complex topological structure. Generally, classical DFT describes excess Helmholtz free energy of nonbonded chain connectivity due excluded-volume effects and electrostatic correlations using first-order thermodynamic perturbation (referred as DFT-TPT1). Beyond perturbation, second-order TPT (TPT2) captures not only between neighboring monomers but also interactions within three consecutive monomers, playing crucial role in describing polymer topology. However, numerical implementation TPT2 is limited by lack an effective triple correlation function (CF), especially for charged systems. Here, we propose CF incorporate it into DFT-eTPT2) describe correlations. Using data from molecular dynamics simulation benchmark, DFT-eTPT2 shows clear improvement over DFT-TPT1 predicting profiles both neutral branched brushes, accurately capturing key structural features, such significant peaks near branching point profiles. In short, this work precise efficient theoretical tool revealing molecular-level insights their brushes.

Language: Английский

Sacrificing Surfactants to Improve Oil Recovery: A Fluid Density Functional Theory Study DOI
Zhenghe Xu, Jin Cheng,

Yuanlong Hu

et al.

Langmuir, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

In the chemically enhanced oil recovery (CEOR) processes, heavy components in crude oil, such as asphaltenes, adhere to reservoir rocks, significantly impeding extraction. Surfactants are frequently utilized improve due their ability reduce interfacial tension (IFT) and modify surface wettability. Nevertheless, indiscriminate surfactant usage may result resource wastage hinder attainment of optimal outcomes. Therefore, it is urgent accurately efficiently screen out surfactants suitable for different fields. This work employs fluid density functional theory (FDFT) investigate competitive adsorption mechanism asphaltenes on rock interfaces. We examined impact asphaltene determined concentration chain length differing electrical properties compositions. Furthermore, a comprehensive assessment was conducted, considering both performance economic factors. The findings contribute deeper comprehension displacement effect offer scientific screening solutions processes.

Language: Английский

Citations

1
Thermodynamic Perturbation Theory for Charged Branched Polymers DOI
Leying Qing, Xiujun Wang, Shichao Li

et al.

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 18, 2024

Classical density functional theory (DFT) provides a versatile framework to study the polymers with complex topological structure. Generally, classical DFT describes excess Helmholtz free energy of nonbonded chain connectivity due excluded-volume effects and electrostatic correlations using first-order thermodynamic perturbation (referred as DFT-TPT1). Beyond perturbation, second-order TPT (TPT2) captures not only between neighboring monomers but also interactions within three consecutive monomers, playing crucial role in describing polymer topology. However, numerical implementation TPT2 is limited by lack an effective triple correlation function (CF), especially for charged systems. Here, we propose CF incorporate it into DFT-eTPT2) describe correlations. Using data from molecular dynamics simulation benchmark, DFT-eTPT2 shows clear improvement over DFT-TPT1 predicting profiles both neutral branched brushes, accurately capturing key structural features, such significant peaks near branching point profiles. In short, this work precise efficient theoretical tool revealing molecular-level insights their brushes.

Language: Английский

Citations

0