The solvation of simple ions in water is studied using molecular dynamics simulations with a polarizable force field. Previous simulations using this potential demonstrated that anions are more favorably solvated in water than cations. The present work is an attempt to explain this result by examining the effects of ions on the surrounding water structure, with particular focus on the first sol...

Atomic surface tensions are parameterized for use with solvation models in which the electrostatic part of the calculation is based on the conductor-like screening model (COSMO) and the semiempirical molecular orbital methods AM1, PM3, and MNDO/d. The convergence of the calculated polarization free energies with respect to the numerical parameters of the electrostatic calculations is first exam...

The combination of new cosmic microwave background data with cosmo-logical priors has determined the physical cold dark matter (cdm) density to be Ω cdm h 2 = 0.13 ± 0.01. We find the corresponding regions of parameters in the minimal supergravity model for which the lightest neutralino is the cdm particle. We then compare with the muon anomalous magnetic moment (a µ) measurement, the mass of t...

Accurate experimental values for the free energies of hydration, or the free energies of solvation, of the H+, OH-, and H3O ions are of fundamental importance. By use of the most accurate value for the free energy of solvation of H+, the known value for the free energy of solvation of water, and the known values for the gas phase and aqueous phase deprotonation of water, the corresponding exper...

The coupling between solvent fluctuations and the electronic states of solutes is critically important in charge transfer and other chemical reactions. This has piqued enormous interest in solvation dynamicssthe study of how solvent motions relax changes in a solute’s charge distribution. In nearly every computer simulation of solvation dynamics, the system is modeled by an atomic or molecular ...

Articles you may be interested in Molecular dynamics computer simulations of solvation dynamics at liquid/liquid interfaces Aqueous solvation dynamics with a quantum mechanical Solute: Computer simulation studies of the photoexcited hydrated electron Solvation dynamics in a Brownian dipolar lattice. Comparison between computer simulation and various molecular theories of solvation dynamics Equi...

Articles you may be interested in Mechanisms of solvation dynamics of polyatomic solutes in polar and nondipolar solvents: A simulation study Molecular dynamics study of solvation effects on acid dissociation in aprotic media Relaxation dynamics of a polar solvent cage around a nonpolar electronically excited solvent probe. A subpicosecond laser study AIP Conf. Transient solvation of polar dye ...

Density-functional and semiempirical quantum methods and continuum dielectric and explicit solvation models are applied to study the role of solvation on the stabilization of native and thio-substituted transphosphorylation reactions. Extensive comparison is made between results obtained from the different methods. For the semiempirical methods, explicit solvation was treated using a hybrid qua...

Steady-state and time-resolved Stokes shift data for the probe coumarin 153 in two imidazoles, six imidazolium-based ionic liquids, and several other solvents are presented. These results are consistent with our original suggestion (J. Phys. Chem. B 2004, 108, 10245-10255) that initial solvation is dominated by the organic moiety of the ionic liquid, and they show that for the imidazole-based l...

The ultrafast solvation dynamics of courmarin 314 (C314) molecules at the air/water interface has been shown to depend on their orientation with respect to the plane of the interface. A pump/second harmonic probe method using femtosecond laser pulses were used to measure the interface solvation dynamics. The pump light was S polarized, i.e., in the interface plane, or P polarized, i.e., in the ...