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Computational analysis of water dynamics in AOT reverse micelles by Max Crowder; Frozan Tahiry; Isabel Lizarraga; Stephanie Rodriguez; Nathaly Peña; Arun K. Sharma is a Chemical Engineering article available to read on EtoBox.
What is Computational analysis of water dynamics in AOT reverse micelles about?
Aerosols can be modeled for detailed investigations using reverse micelles in the laboratory as well as in computational simulations. A long-standing question in the description of confined water under these conditions is that of a two-state model of core – interface or a three-state model of core – intermediate – interface. In this work, we present results of analysis of water dynamics inside reverse micelles from fully atomistic molecular dynamics simulations. The size and composition of reverse micelles is expressed through w0, the ratio of the number of water molecules to the number of surfactant molecules. Reverse micelles of diverse sizes, with w0 ranging from 5 to 20, were constructed with Sodium bis(2-ethylhexyl) sulfosuccinate (AOT) surfactant and simulated within isooctane solvent. Residence time and diffusion coefficients, in the simulations, both behaved increasingly like bulk water with the increase in size of reverse micelles. Rotational anisotropy autocorrelation was modeled using exponential functions in the short time range of 10–20 ps and longer time data were modeled as a power law fit. Similarly, the diffusion of water in the reverse micelles was also modeled on
Who reads Computational analysis of water dynamics in AOT reverse micelles?
It is typically read by researchers, students, and practitioners in Chemical Engineering.
- Author
- Max Crowder; Frozan Tahiry; Isabel Lizarraga; Stephanie Rodriguez; Nathaly Peña; Arun K. Sharma
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Chemical Engineering (Physical Sciences)