Abstract:

Data supporting submitted paper "Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: Molecular dynamics simulations of oil alkanes and dispersants in atmospheric air/salt water interfaces", dx.doi.org/10.1039/C3EM00391D. Includes representative GROMACS input files (topologies, configuration and input files, i.e., .itp, .top, .gro and .mpd files)

Suggested Citation:

Hung, Francisco. 2014. Dataset for: Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: MD simulations. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7BZ6403

Publications:

Liyana-Arachchi, T. P., Zhang, Z., Ehrenhauser, F. S., Avij, P., Valsaraj, K. T., & Hung, F. R. (2014). Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: molecular dynamics simulations of oil alkanes and dispersants in atmospheric air/salt water interfaces. Environ. Sci.: Processes Impacts, 16(1), 53–64. doi:10.1039/c3em00391d

Purpose:

Potential of mean force (PMF) calculations and molecular dynamics (MD) simulations were performed to investigate the properties of oil n-alkanes [i.e., n-pentadecane (C15), n-icosane (C20) and n-triacontane (C30)], as well as several surfactant species [i.e., the standard anionic surfactant sodium dodecyl sulfate (SDS), and three model dispersants similar to the Tween and Span species present in Corexit 9500A] at air/salt water interfaces. This study was motivated by the 2010 Deepwater Horizon (DWH) oil spill, and our simulation results show that, from the thermodynamic point of view, the n-alkanes and the model dispersants have a strong preference to remain at the air/salt water interface, as indicated by the presence of deep free energy minima at these interfaces.

Data Parameters and Units:

[MD_OIL_DISPERSANT, MD_OIL_SDS, PMF]: .gro-- compounds verses HW1, HW2, OW, Na, C, H, O] .itp-- atom types: name, bond_type, mass, charge, ptype, sigma, epsilon .itp-- [atoms] nr, type, resnr, resid, atom, cgnr, charge, mass [bonds] ai, aj, fu, b0, kb [angles] ai, aj, ak, funct, th0, cth [dihedrals] ai, aj, ak, al, funct, phi0, cp, mult .mdp-- include file (defined constants) .top-- water and graphite topology file .submit-- batch file.

Individual Files: