Predicting interfacial pH in micellar solutions: linking morphology with reactivity in aqueous surfactant systems

预测胶束溶液中的界面 pH 值：将形态与水性表面活性剂体系中的反应性联系起来

• 批准号: 2856337
• 金额: --
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2856337
• 关键词: Predicting; interfacial; pH; micellar; solutions

The pH at the surface of a micelle (local pH) can be markedly different (several pH units) to the bulk pH resulting in ionisable surfactants, such as CAPB, being protonated while its pKa would suggest it was fully deprotonated. The aim of this PhD is to develop a computational approach combining Density Functional Theory and Molecular Dynamics simulations to predict the pH at the micelle surface, so the correct form of ionisable surfactants can be included in subsequent calculations. This will enable new / greener / renewable surfactants and mixtures thereof to be screened in silico to determine their CMC and salt thickening potential.EPSRC area: Digital Manufacturing

胶束表面的 pH 值（局部 pH 值）可能与本体 pH 值显着不同（几个 pH 单位），导致可电离表面活性剂（例如 CAPB）被质子化，而其 pKa 表明它已完全去质子化。该博士的目的是开发一种结合密度泛函理论和分子动力学模拟的计算方法来预测胶束表面的 pH 值，以便在后续计算中包含可电离表面活性剂的正确形式。这将使新的/更环保的/可再生的表面活性剂及其混合物能够在计算机中进行筛选，以确定其 CMC 和盐增稠潜力。 EPSRC 领域：数字制造