Dataset Available

Dataset for: Molecular Dynamics Simulations of Structure–Property Relationships of Tween 80 Surfactants in Water and at Interfaces

Authors: Huston, Kyle J.
Published On: Mar 02 2016 22:12 UTC
DOI: https://doi.org/10.7266/N7TX3CCS
UDI: R1.x141.064:0011
Files

Individual Files

No. of Downloads: 3

No. of Files: 32

File Size: 2.22 GB

File Format(s):
itp, pdb, top, cpt, edr, log, mdp, xtc

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, water, air, monolayer, adsorption, surfactant

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Abstract:

The GROMOS 53a6oxy+D forcefield was applied to a Tween 80 model. Monolayers were pre-assembled at an SPC water surface and simulated in the NVT ensemble for 20 ns. Input files (e.g. structure, topology, setup scripts) and output files (e.g. trajectory, energies) of the simulation are included in the dataset. We observed that hydrophobic tails stick together, and Tween 80 forms prominent "clumps" rather than uniform distribution over the surface.

Suggested Citation:

Huston, Kyle J.. 2016. Dataset for: Molecular Dynamics Simulations of Structure–Property Relationships of Tween 80 Surfactants in Water and at Interfaces. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7TX3CCS

Publications:

Tang, X., Huston, K. J., & Larson, R. G. (2014). Molecular Dynamics Simulations of Structure–Property Relationships of Tween 80 Surfactants in Water and at Interfaces. J. Phys. Chem. B, 118(45), 12907–12918. doi:10.1021/jp507499k

Purpose:

We hoped to learn about the structure of Tween 80 at the water/air interface. These simulations were run before the more oil remediation-relevant studies of Tween 80 at a water/oil interface. By simulating the water/air interface, we had a basis for comparison, which made identifying structural features of the water/oil interface easier by comparison.

Data Parameters and Units:

Files are inputs to and outputs from Gromacs. Its native units are picoseconds for time, nanometers for length, and kJ/mole for energy. Molecules were simulated at varying areas per molecule, and different interfacial structure and surface tensions resulted. Surface tensions are reported by Gromacs are in bar nm, and the surface tension of a single interface is multiplied by 2, because there are two interfaces exerting the tension in the simulation box. Using the gmx energy utility on the Gromacs .edr (energy output) file and option "#Surf*SurfTen", the resulting number can be divided by 20 to obtain millinewtons per meter, a more common unit for surface tension.

Individual Files: