School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, United Kingdom.
EPSRC Centre for Doctoral Training in Fluid Dynamics at Leeds, University of Leeds, Leeds, LS2 9JT, United Kingdom.
J Phys Chem B. 2023 May 25;127(20):4676-4686. doi: 10.1021/acs.jpcb.3c02022. Epub 2023 May 16.
A study using both Raman spectroscopy and molecular dynamics (MD) simulations was carried out for alkyl ethoxysulfate (AES) surfactants at various concentrations in solution. Direct comparison between experiment and simulation shows that the conformational changes observed in MD are in good agreement with those obtained via Raman spectroscopy. We show that there is an increase in the relative number of conformations with increasing concentration and illustrate the relationship between phase structure and molecular conformation, which is often speculated but difficult to confirm. Our results open up the possibility of applying MD to other surfactants, with the aim of analyzing conformational behavior, which can typically be difficult to study experimentally using spectroscopy methods, due to large numbers of vibrational modes present in large complex molecules.
采用拉曼光谱和分子动力学（MD）模拟的方法对不同浓度下烷基乙氧基硫酸盐（AES）表面活性剂在溶液中的状态进行了研究。实验与模拟的直接对比表明，MD 中观察到的构象变化与通过拉曼光谱获得的结果非常吻合。我们表明，随着浓度的增加，具有特定构象的分子数量增加，说明了相结构和分子构象之间的关系，这种关系虽然经常被推测，但很难通过实验来证实。我们的研究结果为将 MD 应用于其他表面活性剂开辟了可能性，旨在分析构象行为，这在使用光谱方法进行实验研究时通常是困难的，因为在大型复杂分子中存在大量的振动模式。
