Počet záznamů: 1
Solvation of Magnesium Dication: Molecular Dynamics Simulation and Vibrational Spectroscopic Study of Magnesium Chloride in Aqueous Solutions
0342594 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
Callahan, K. M. - Casillas-Ituarte, N. N. - Roeselová, Martina - Allen, H. C. - Tobias, D. J.
Solvation of Magnesium Dication: Molecular Dynamics Simulation and Vibrational Spectroscopic Study of Magnesium Chloride in Aqueous Solutions.
Journal of Physical Chemistry A. Roč. 114, č. 15 (2010), s. 5141-5148 ISSN 1089-5639
Grant CEP: GA MŠk LC512; GA MŠk ME09064
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: potential of mean force * ion pairing
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.732, rok: 2010
Magnesium dication plays many significant roles in biochemistry. While it is available to the environment from both ocean waters and mineral salts on land, its roles in environmental and atmospheric chemistry are still relatively unknown. Several pieces of experimental evidence suggest that contact ion pairing may not exist at ambient conditions in solutions of magnesium chloride up to saturation concentrations. This is not typical of most ions. There has been disagreement in the molecular dynamics literature concerning to the existence of ion pairing in magnesium chloride solutions. Using a force field developed during this study, we show that contact ion pairing is not energetically favorable. Additionally, we present a concentration dependent Raman spectroscopic study of the Mg-O-water hexaaquo stretch that clearly supports the absence of ion pairing in MgCl-2 through at least 0.053x (mole fraction).
Trvalý link: http://hdl.handle.net/11104/0005874