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

ABSTRACT: 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 trans 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.

SUBMITTER: Hendrikse RL

PROVIDER: S-EPMC10226124 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

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

Hendrikse Rachel L RL Bayly Andrew E AE Jimack Peter K PK Lai Xiaojun X

The journal of physical chemistry. B 20230516 20

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 <i>trans</i> conformations with increasing concentration and illustrate the relationship betwe ...[more]

PMID: 37192532

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