Abstract:

Representative GROMACS input files used to run the simulations reported in the publication dx.doi.org/10.1007/s00214-012-1309-5. Free energy minima were observed for several Reactive Oxygen Species (ROSs) at the air/ice interfaces. Examined the effect of ROSs in supercooled water during the freezing process.

Suggested Citation:

Hung, Francisco. 2014. Dataset for: Ice Growth from Supercooled Aqueous Solutions of Reactive Oxygen Species. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N7PC30B1

Publications:

Liyana-Arachchi, T. P., Valsaraj, K. T., & Hung, F. R. (2012). Ice growth from supercooled aqueous solutions of reactive oxygen species. Theoretical Chemistry Accounts, 132(1). doi:10.1007/s00214-012-1309-5

Purpose:

Classical molecular dynamics simulations and potential of mean force calculations were performed to study (1) the adsorption of several reactive oxygen species (ROSs, namely [1]OH, [1] HO2 and H2O2) on atmospheric air/ice interfaces and (2) the growth of ice from supercooled aqueous solutions of these ROSs.

Data Parameters and Units:

MD_FREEZING: compounds SOL, BEN PMF_ICE: compounds ICE, SOL, BEN, FRI PMF_WATER: compounds SOL, BEN, FRI .gro-- compounds verses OW, HW1, HW2, OL1, OL2 .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 [pairs] [angles] ai, aj, ak, funct, th0, cth [dihedrals] ai, aj, ak, al, funct, phi0, cp, mult .itp--[moleculetype] molname, nrexcl [atoms] id, at type, res nr, residu name, at name, cg, nr, charge [settles] funct, doh, dhh .mdp-- include file (defined constants) .top-- water and graphite topology file .submit-- batch file

Methods:

Representative GROMACS input files used to run the Molecular Dynamics simulations. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation. J. Chem. Theory Comput. 2008, 4, 435−447. The ROSs in the supercooled water were always displaced to the air/ice interface during the freezing process at 270 K, but if the freezing process is carried out at 260 K, a significant fraction of hydroperoxy and hydrogen peroxide become trapped by the growing ice lattice. We also studied freezing of supercooled aqueous solutions containing ROSs and benzene, with 1-octanal at the interfaces with air. The structure of ice is not significantly altered by hydroperoxy, hydrogen peroxide, or benzene being trapped in the ice lattice. The presence of 1-octanal at the interfaces does not alter the trends described above; however, thinner QLLs are formed after the freezing process, and 1-octanal tends to slow down the dynamics of ROSs and aromatics at the air/ice interface.

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