Dataset Available

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

Authors: Tang, Xueming
Published On: Dec 19 2014 23:37 UTC
DOI: https://doi.org/10.7266/N7VX0DH5
UDI: R1.x141.064:0057
Files

Individual Files

No. of Downloads: 39

No. of Files: 46

File Size: 1.09 GB

File Format(s):
.gro, .inp, .itp, .mdp, .pdb, .top, .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

Vijay T. John
Tulane University / Department of Chemical and Biomolecular Engineering
vj@tulane.edu

Theme keywords

tween 80, simulation, surface tension, span 80, tween 85, sorbitan polyethoxylate, polysorbate, micelle, micelles, molecular dynamics

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Abstract:

Files accompanying the publication "Molecular Dynamics Simulations of Structure- Property Relationships of Tween® 80 Surfactants in Water and at Interfaces". Simulation trajectories are included, as well as parameter files enabling the simulations to be re-run.

Suggested Citation:

Tang, Xueming. 2014. 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/N7VX0DH5

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:

Understand how structural variation in sorbitan polyethoxylates influences interfacial structure, surface pressure, micelle structure, etc. Dataset includes files which allow reproduction of simulations reported in the publication.

Data Parameters and Units:

GROMACS files (.gro, .inp, .itp, .mdp, .pdb, .top, .xtc) .gro-- T80 in 0% NaCl in water; compounds verses OW, HW1, HW2, OL1, OL2, CWE, CX, DO, DC, FC, W, X, Y, Z. .inp-- T80 2 tails and 3 tails. tolerance, seed, nloop, discale, filetype, output filename, add atom number of tween, atom number of terminal Carbon. .itp-- force field files for SDS, Tween80, polyetheylene glycols; [atom types] name, atomic number, mass, charge, ptype, c6, c12 [nonbond parameters] i, j, function, c6, c12 .itp--[moleculetype] name T80, nrexcl [atoms] nr, type, resnr, residu name, atom name, cgnr, charge, mass [bonds] ai, aj, fu, c0, c1 [pairs] ai, aj, fu, c0, c1 [angles] ai, aj, ak, fu, c0, c1 [dihedrals] ai, aj, ak, al, funct, c0, c1, mult .mdp-- Run control parameters and options. .pdb-- T80 2 tails and 3 tails. .top-- Micelle topology file.submit-- batch file. .xtc-- trajectory coordinates (pm = nm units multiplied by scale factor of 1000) xdr routines for writing and reading data on Unix NFS system.

Individual Files: