Computational Studies of Water-Exchange Rates around Aqueous Mg2+ and Be2+

Journal Article · Thu Dec 18 00:00:00 EST 2014 · Journal of Physical Chemistry C, 118(50):29028-29033

DOI:https://doi.org/10.1021/jp503243x· OSTI ID:1188916

Dang, Liem X.

The water-exchange mechanisms occurring around aqueous divalent Mg2+ and Be2+ ions were studied using molecular dynamics simulations and rate theory methods. Properties associated with the water-exchange process, such as ion-water potentials of mean force, time-dependent transmission coefficients, and rate constants, were examined along with transition rate theory and the reactive flux method, which includes the role of solvent friction. The effects of pressure on water-exchange rates and activation volumes also were studied. The simulated activation volume values and mechanism were different for Mg2+ and Be2+ because of the nature of their solvation shells. We found the agreement with experiments was improved up on solvent effects were taken into account. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the U.S. Department of Energy (DOE) funded this work. Battelle operates Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1188916
• Report Number(s): PNNL-SA-101860; KC0301020
• Journal Information: Journal of Physical Chemistry C, 118(50):29028-29033, Journal Name: Journal of Physical Chemistry C, 118(50):29028-29033
• Country of Publication: United States
• Language: English