Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of water, it is shown that the mean solvent density varies linearly with changes in solvent-solute adhesion or attractive energy strength. This behavior is understo...

Abstract Li‐metal battery (LMB) suffers from the unexpected Li dendrite growth and unstable solid‐electrolyte interphase (SEI), especially in extreme conditions, such as high rates low temperatures (LT). Herein, a high‐rate stable LT LMB is realized by regulating electrolyte chemistry. A weak + ‐solvating solvent 2‐methyltetrahydrofuran used to mitigate kinetic barrier for de‐solvation. Moreove...

Equilibrium structures, solvation forces, and conformational dynamics of thin confined films of n-hexadecane and squalane are investigated using a new grand canonical ensemble molecular dynamics method for simulations of confined liquids. The method combines constant pressure simulations with a computational cell containing solid surfaces and both bulk and confined liquid regions in equilibrium...

We describe results of computer simulations and sub-picosecond time-resolved fluorescence experiments on the solvation dynamics of 1-aminonapthalene and coumarin 153 in acetonitrile and methanol. Both the simulations and experiments point to the importance of fast, inertial components in the solvation response in these systems. Where direct comparisons between the experiment and simulation are ...

Proton solvation and proton mobility are both subjects of great interest in chemistry and biology. Here we have studied the hydration shells of H3O+ at temperatures ranging from 260 to 340 K using the multistate empirical valence-bond methodology (MS-EVB2). We have calculated the radial distribution functions for the protonium and its solvation shells. Furthermore, we have determined the Gibbs ...

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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...

separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...