Molecular dynamics simulation of an aqueous Na2SO4 solution

Krzysztof Nieszporek, Jolanta Nieszporek

Abstract


The structure of sodium sulfate in tip3p water solution with the concentration of 0.1191 mol/dm3 was studied by means of classical molecular dynamics. Both ions have clear hydration shells. The comparison between radial distribution functions and cumulative numbers of selected atoms around the reference one makes it possible to precisely describe the structure of investigated system. Applying such tools geometrical parameters of the hydrogen bond of the dimer SO42-/H2O have been obtained.

 


Keywords


hydrogen bond; sulfate; water; solvation structure; tip3p; radial distribution function; hydration shell

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References


A. W. Omta, M. F. Kropman, S. Woutersen, H. J. Bakker, Negligible effect of ions on the hydrogen-bond structure in liquid water, Science 2003, 301, 347-349.

D. Laage, J. T. Hynes, A molecular jump mechanism of water reorientation, Science 2006, 311, 832-835.

D. Laage, J. T. Hynes, Reorientation dynamics of water molecules in anionic hydration shells, PNAS 2007, 104 (27), 11167-11172.

M. Ji, M. Odelius, K. J. Gaffney, Large angular jump mechanism observed for hydrogen bond exchange in aqueous perchlorate solution, Science 2010, 326, 1003-1005.

C. J. Fecko, J. D. Eaves, J. J. Loparo, Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water, Science 2003, 301, 1698-1702.

G. Stirnemann, E. Wernersson, P. Jungwirth, D. Laage, Mechanisms of acceleration and retardation of water dynamics by ions, JACS 2013, 135, 11824-11831

E. Vanquelef, S.Simon, G. Marquant, E. Garcia, G. Klimerak, J. C. Delepine, P. Cieplak, F.-Y. Dupradeau, R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments, Nucl. Acids Res. 2011, 39 (Web server issue), W511-W517.

A. W. Sousa da Silva, W. F. Vranken, ACPYPE - AnteChamber PYthon Parser interfacE, BMC Research Notes 2012, 5, 367.

W. R. Cannon, B. M. Pettitt, J. A. McCammon, Sulfate anion in water: Model structural, thermodynamics and dynamic properties, J. Phys. Chem. 1994, 98, 6225-6230.

F. A. Gianturco, C. A. Coulson, Inner-electron binding energy and chemical binding in S, Mol. Phys. 1968, 14, 223-232.

H. J. C. Berendsen, D. van der Spoel, R. van Drunen, GROMACS: A message-passing parallel molecular dynamics implementation, Comp. Phys. Comm. 1995, 91, 43-56.

W. Lindahl, B. Hess, D. van der Spoel, GROMACS 3.0: A package for molecular simulation and trajectory analysis, J. Mol. Mod. 2001, 7, 306-317.

B. Hess, C. Kutzner, D. van der Spoel, E. Lindahl, GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation, J. Chem. Theory Comput. 2008, 4, 435-447.

G. A. Jeffrey, W. Saenger, Hydrogen bonding in biological structures. Springer: Berlin, 1991.




DOI: http://dx.doi.org/10.17951/aa.2017.72.2.67-76
Data publikacji: 2018-09-10 09:42:27
Data złożenia artykułu: 2018-04-16 12:21:29

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Copyright (c) 2018 Krzysztof Nieszporek, Jolanta Nieszporek