USGS · 70010939
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P. G. Nutting. 1944. Energies of solution of silica in water and HC1. https://doi.org/10.1063/1.1723954
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Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN − solvated in D 2 O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN − molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN − and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN − is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm −1 vs. 14.9 cm −1 ) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.
The first-order phase separation in a thin fluid film was simulated using a two-dimensional lattice-Boltzman model (LBM) with fluid-fluid interactions. The effects of the domain size on the intermediate asymptotic island size distribution were also discussed. It was observed that the overall process is dominated by coalescence which is independent of island mass. The results show that the combined effects of growth, coalescence, and Ostwald ripening control the phase transition process in the LBM simulations.
Recently x-ray absorption fine structure (XAFS) studies of various ions in aqueous solutions showed a variation of cation-ligand bond lengths, often coupled with other structure changes, with increasing temperatures. Thus, the variations of the structure of several metal ion complexes with temperature based on observations from the X-ray absorption fine structure (XAFS) studies in the hope that it will stimulate the development of either first- principles theory or molecular dynamics simulations that might adequately describes these results are discussed.