Dataset Available

Dataset for: Reversible and irreversible adsorption energetics of poly(ethylene glycol) and sorbitan poly(ethoxylate) at a water/alkane interface

Authors: Ronald G. Larson, Kyle J. Huston
Published On: Mar 22 2016 14:24 UTC
DOI: https://doi.org/10.7266/N71834H0
UDI: R1.x141.064:0066
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No. of Downloads: 11

No. of Files: 227

File Size: 380.66 MB

File Format(s):
gle, mdf, py, pdb, csv, top, mdp, itp, tpr, trr, cpt, edr, gro, xtc, txt

Project Information

Funded By:
Gulf of Mexico Research Initiative

Funding Cycle:
RFP-I

Research Group:
Consortium for the Molecular Engineering of Dispersant Systems (C-MEDS)

Point of Contact

Ronald Gary Larson
University of Michigan / Department of Chemical Engineering
rlarson@umich.edu

Theme keywords

Tween, Polysorbate, Ethoxylate, Surfactant, Dispersant, Adsorption, Thermodynamics

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Abstract:

Data resulting from molecular simulation of a model Tween 80 molecule and other ethoxylated surfactants. The data includes pressure-area data, potentials of mean force, and Gromacs molecular structures and topologies. This dataset supports the publication: Huston, K.J., and Ronald Larson. 2015. Reversible and irreversible adsorption energetics of poly(ethylene glycol) and sorbitan poly(ethoxylate) at a water/alkane interface. Langmuir, 31 (27), 7503-7511. DOI: 10.1021/acs.langmuir.5b00398.

Suggested Citation:

Ronald G. Larson, Kyle J. Huston. 2016. Dataset for: Reversible and irreversible adsorption energetics of poly(ethylene glycol) and sorbitan poly(ethoxylate) at a water/alkane interface. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N71834H0

Publications:

Huston, K. J., & Larson, R. G. (2015). Reversible and Irreversible Adsorption Energetics of Poly(ethylene glycol) and Sorbitan Poly(ethoxylate) at a Water/Alkane Interface. Langmuir, 31(27), 7503–7511. doi:10.1021/acs.langmuir.5b00398

Purpose:

Understand molecular thermodynamic reason for irreversible adsorption of sorbitan polyethoxylates.

Data Parameters and Units:

Potentials of mean force are presented in kT thermal units for temperature of 300 K, the same temperature at which simulations were performed. Surface pressures and tensions are presented in mN/m (milliNewtons per meter). Any length scale has units of nanometers, unless it is a pdb (protein databank) structure file, which use Angstroms.

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