Using Raman Spectroscopy and Molecular Dynamics to Study Conformation Changes of Sodium Lauryl Ether Sulfate Molecules

RL Hendrikse and AE Bayly and PK Jimack and XJ Lai, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 4676-4686 (2023).

DOI: 10.1021/acs.jpcb.3c02022

A study using both Raman spectroscopy and molecular dynamics(MD)simulations was carried out for alkyl ethoxysulfate (AES) surfactantsat various concentrations in solution. Direct comparison between experimentand simulation shows that the conformational changes observed in MDare in good agreement with those obtained via Raman spectroscopy.We show that there is an increase in the relative number of trans conformations with increasing concentration and illustratethe relationship between phase structure and molecular conformation,which is often speculated but difficult to confirm. Our results openup the possibility of applying MD to other surfactants, with the aimof analyzing conformational behavior, which can typically be difficultto study experimentally using spectroscopy methods, due to large numbersof vibrational modes present in large complex molecules.

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