石油化工2025，Vol.54Issue(6)：785-793,9.DOI:10.3969/j.issn.1000-8144.2025.06.005
阴非离子表面活性剂抗Ca2+规律的分子动力学研究
Molecular dynamics study on pattern of Ca2+resistance of anionic-nonionic surfactants
摘要
Abstract
The effects of Ca2+concentrations on the interfacial adsorption behavior of m/o-alkylphenol alkoxycarboxylate-benzene sulfonate and alkylphenol alkoxycarboxylate were studied by molecular dynamics simulations.Experimental results indicate that without Ca2+,Na+is adsorbed on the surfactant interface layer.Upon the addition of Ca2+,part or all of the Na+at the interface is replaced into the aqueous phase.The adsorption of Ca2+at the interface disrupts the arrangement of water molecules in the hydration layer of the surfactant,thereby affecting its hydrophilicity.Carboxylate groups can bind more Ca2+compared to sulfonate groups.As the concentration of Ca2+increases,the number of Ca2+bound by carboxylate groups increases,while the number bound by sulfonate groups decreased.The Ca2+resistance strength of the three surfactants follows the order:o-alkylphenol alkoxycarboxylate-benzene sulfonate>m-alkylphenol alkoxycarboxylate-benzene sulfonate>alkylphenol alkoxycarboxylate.Among them,the carboxylate group in o-alkylphenol alkoxycarboxylate-benzene sulfonate exhibits the highest binding energy with Ca2+,making it the strongest in resisting Ca2+.关键词
间位烷基酚烷氧基羧酸-苯磺酸盐/邻位烷基酚烷氧基羧酸-苯磺酸盐/烷基酚烷氧基羧酸盐/分子动力学模拟Key words
m-alkylphenol alkoxycarboxylate-benzene sulfonate/o-alkylphenol alkoxycarboxylate-benzene sulfonate/alkylphenol alkoxycarboxylate/molecular dynamics simulation分类
化学工程引用本文复制引用
苏智青,何秀娟,孟勇,王培丞,任瑛,李应成..阴非离子表面活性剂抗Ca2+规律的分子动力学研究[J].石油化工,2025,54(6):785-793,9.基金项目
中国科学院化工冶金低碳变革技术及示范战略性先导科技专项资助项目(XDA0390501) （XDA0390501）
国家自然科学基金资助项目(22373105) （22373105）
中国科学院过程工程研究所前沿基础研究项目(QYJC-2023-04). （QYJC-2023-04）
