文献类型：期刊文献

英文题名：Synergistic stabilization mechanism of ultra-dry CO2/water foams by Zwitterionic surfactant and polyvinyl alcohol: Insights from mesoscopic and molecular dynamics simulations

作者：Javed, Muhammad Kashif[1]; Xu, Biao[1]; Sani, Asma[2]; Liu, Tao[1]

机构：[1] Shanghai Key Laboratory of Multiphase Materials Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] State Key Laboratory of Bioreactor Engineering, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2026

卷号：444

外文期刊名：Journal of Molecular Liquids

收录：EI(收录号：20260119857486)

语种：英文

外文关键词：Carbon dioxide - Dissipative particle dynamics - Foams - Molecular oxygen - Molecules - Phase interfaces - Scaffolds - Surface active agents

摘要：Ultra-dry CO2 foams stabilized by surfactant/polymer mixtures are attractive for CO2 flooding and storage, yet the molecular mechanisms that control their thermal stability remain unclear. Here, we combine atomistic molecular dynamics (MD) and dissipative particle dynamics (DPD) to elucidate how cocamidopropyl betaine (CAPB) and poly(vinyl alcohol) (PVA) stabilize CO2/water interfaces at 12 MPa and 298–398 K. MD simulations reveal the formation of a compact interfacial scaffold in which CAPB headgroups and PVA hydroxyl groups are strongly associated, while CAPB tails extend into the CO2-rich phase. Binding-energy and radial distribution analyses show that CAPB-PVA and CAPB-CO2 interactions dominate over PVA-water and CO2-water interactions, explaining the strong affinity of the mixed layer for the interface. Mean-square displacement and velocity analyses demonstrate a pronounced mobility contrast between the highly mobile CO2/water molecules and the dynamically constrained CAPB/PVA network, consistent with enhanced interfacial rigidity and Marangoni-type stabilization. Coarse-grained DPD simulations, parameterized from the MD-derived Flory-Huggins χ-parameters, reproduce the interfacial density profiles and extend the analysis to larger length and time scales, confirming the persistence of the CAPB/PVA scaffold under ultra-dry foam compositions. These multiscale insights clarify the distinct role of PVA compared to previously studied oxygen-rich polymers and provide molecular-level guidance for designing thermally robust CO2 foam formulations. ? 2025 Elsevier B.V.