On rotational dynamics of an NH4+ ion in water
- University of Wisconsin-Parkside
- BATTELLE (PACIFIC NW LAB)
We used molecular dynamics simulations to characterize the rotational dynamics of the NH4+ ion in liquid water. The polarizable potential models were to describe the ion-water and water-water interactions. This study complements the work of Karim and Haymet (J. Chem. Phys., 93, 5961, 1990), who employed effective pir potential models. The computed rotational diffusion coefficients of the NH4+ ion in water, which were determined from the angular momentum autocorrelation function and the angular mean-square displacement, are 0.093 x 1012 rad2/s and 0.067 x 1012 rad2/s, repectively. These results are in good agreement with the 0.075 x 1012 rad2/s value determined from the nuclear magnetic resonance (NMR) spectroscopy studies of Perrin and Gipe (J. Am. Chem. Soc., 108, 1088, 1986; Science, 238, 1393, 1987).
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15003713
- Report Number(s):
- PNNL-SA-37576; KC0301020; TRN: US201015%%24
- Journal Information:
- Journal of Chemical Physics, 118(19):8813-8820, Vol. 118, Issue 19; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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