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Title: Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface

Abstract

Extensive all-atom molecular dynamics calculations on the water–squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at T = 300 K, are analyzed for the surface tension equation of state, desorption free-energy profiles as they depend on loading, and to evaluate escape times for adsorbed SPAN80 into the bulk phases. These results suggest that loading only weakly affects accommodation of a SPAN80 molecule by this squalane–water interface. Specifically, the surface tension equation of state is simple through the range of high tension to high loading studied, and the desorption free-energy profiles are weakly dependent on loading here. The perpendicular motion of the centroid of the SPAN80 headgroup ring is well-described by a diffusional model near the minimum of the desorption free-energy profile. Lateral diffusional motion is weakly dependent on loading. Escape times evaluated on the basis of a diffusional model and the desorption free energies are 7 × 10 -2 s (into the squalane) and 3 × 10 2 h (into the water). Finally, the latter value is consistent with desorption times of related lab-scale experimental work.

Authors:
 [1]; ORCiD logo [1];  [2]
  1. Tulane Univ., New Orleans, LA (United States). Dept. of Chemical and Biomolecular Engineering
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Biological and Engineering Sciences
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1474050
Report Number(s):
SAND-2018-10153J
Journal ID: ISSN 1520-6106; 667917
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 122; Journal Issue: 13; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Tan, L., Pratt, L. R., and Chaudhari, Mangesh I. Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface. United States: N. p., 2017. Web. doi:10.1021/acs.jpcb.7b10336.
Tan, L., Pratt, L. R., & Chaudhari, Mangesh I. Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface. United States. doi:10.1021/acs.jpcb.7b10336.
Tan, L., Pratt, L. R., and Chaudhari, Mangesh I. Thu . "Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface". United States. doi:10.1021/acs.jpcb.7b10336. https://www.osti.gov/servlets/purl/1474050.
@article{osti_1474050,
title = {Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface},
author = {Tan, L. and Pratt, L. R. and Chaudhari, Mangesh I.},
abstractNote = {Extensive all-atom molecular dynamics calculations on the water–squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at T = 300 K, are analyzed for the surface tension equation of state, desorption free-energy profiles as they depend on loading, and to evaluate escape times for adsorbed SPAN80 into the bulk phases. These results suggest that loading only weakly affects accommodation of a SPAN80 molecule by this squalane–water interface. Specifically, the surface tension equation of state is simple through the range of high tension to high loading studied, and the desorption free-energy profiles are weakly dependent on loading here. The perpendicular motion of the centroid of the SPAN80 headgroup ring is well-described by a diffusional model near the minimum of the desorption free-energy profile. Lateral diffusional motion is weakly dependent on loading. Escape times evaluated on the basis of a diffusional model and the desorption free energies are 7 × 10-2 s (into the squalane) and 3 × 102 h (into the water). Finally, the latter value is consistent with desorption times of related lab-scale experimental work.},
doi = {10.1021/acs.jpcb.7b10336},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 13,
volume = 122,
place = {United States},
year = {2017},
month = {12}
}

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