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

Tan, L.; Pratt, L. R.; Chaudhari, Mangesh I.

doi:10.1021/acs.jpcb.7b10336

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 × 10² h (into the water). Finally, the latter value is consistent with desorption times of related lab-scale experimental work.

Authors:

Tan, L. ^[1];

^[1]; Chaudhari, Mangesh I. ^[2]

Tulane Univ., New Orleans, LA (United States). Dept. of Chemical and Biomolecular Engineering
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Biological and Engineering Sciences

Publication Date:: Thu Dec 07 00:00:00 EST 2017

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.

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                    Tan, L., Pratt, L. R., & Chaudhari, Mangesh I. Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface.  United States.  https://doi.org/10.1021/acs.jpcb.7b10336

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                    Tan, L., Pratt, L. R., and Chaudhari, Mangesh I. Thu .  
"Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface".  United States.  https://doi.org/10.1021/acs.jpcb.7b10336.  https://www.osti.gov/servlets/purl/1474050.

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@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         = {Thu Dec 07 00:00:00 EST 2017},

  month        = {Thu Dec 07 00:00:00 EST 2017}

}

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https://doi.org/10.1021/acs.jpcb.7b10336

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

Abstract

Citation Formats

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