نتایج جستجو برای: solvation parameter model
تعداد نتایج: 2241082 فیلتر نتایج به سال:
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We propose a new computational methodology that couples reference interaction site model (RISM) and molecular dynamics (MD) or Monte Carlo (MC) simulation methods for determination of solvation free energies. We employ the RISM formulation of solvation free energy. The correlation functions entering this expression are derived from radial distribution functions supplied by MD or MC simulations,...
Articles you may be interested in Polar solvation dynamics of coumarin 153 by ultrafast time-resolved fluorescence Dynamical theory of time-resolved fluorescence with pulse excitation Molecular dynamics modeling of timeresolved fluorescence shifts in liquid solution The results of time-resolved Stokes shift measurements are compared to a molecular theory of ionic solvation dynamics recently sol...
abstract land surface hydrological models has importance in the determination of soil moisture and temperature, the rate of evapotranspiration, stream flow by emphasis on the land surface physical and dynamic process descriptions. in this research, vic land surface hydrological model has been used for the land surface temperature and stream flow determination. the vic runoff simulation in each ...
Phase transitions in polar binary mixtures can be drastically altered by even a small amount of salt. This is because the preferential solvation strongly depends on the ambient composition. Together with a summary of our research on this problem, we present some detailed results on the role of antagonistic salt composed of hydrophilic and hydrophobic ions. These ions tend to segregate at liquid...
A nonlocal continuum theory of solvation is applied using an oscillating dielectric function with spatial dispersion. It is found that a convergent solution cannot be calculated using a model of a fixed solute cavity inside the solvent continuum. This is attributed to the fact that the dielectric oscillations appear as a result of coupling between polarization and density fluctuations, contradi...
in isobaric models for inertial confinement fusion it is assumed that the target configurationat stagnation time (maximum compression) consists of two regions, hot spark and cold fuel, respectively.here the conditions of spark formation and ignition in hydrogen equimolar isotopes in central sparkignition are investigated and permissible values of hs and ts are evaluated numerically. by introduc...
The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir2(dimen)4]2+, where dimen is p...
The pairwise descreening approximation provides a rapid computational algorithm for the evaluation of solute shape effects on electrostatic contributions to solvation energies. In this article we show that solvation models based on this algorithm are useful for predicting free energies of solvation across a wide range of solute functionalities, and we present six new general parametrizations of...
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