Search engine for discovering works of Art, research articles, and books related to Art and Culture
Javascript must be enabled to continue!
Adiabatic and Non-Adiabatic Effects in Solvation Dynamics
View through CrossRef
The solvation process may in principle involve more then one adiabatic state. This is referred to as non adiabatic solvation. Adiabatic solvation proceeds on a single electronic potential surface. We study the adiabatic solvation of an ion in a polar solvent using classical molecular dynamics simulations1 concentrating on the role of the rotational and translational motion of the solvent and the contribution of the different solvation shells to the solvation process. We also present results for ion solvation dynamics in a salt solution. The non adiabatic solvation of the hydrated electron is investigated using a newly proposed method for simulating non adiabatic transitions2
Optica Publishing Group
Title: Adiabatic and Non-Adiabatic Effects in Solvation Dynamics
Description:
The solvation process may in principle involve more then one adiabatic state.
This is referred to as non adiabatic solvation.
Adiabatic solvation proceeds on a single electronic potential surface.
We study the adiabatic solvation of an ion in a polar solvent using classical molecular dynamics simulations1 concentrating on the role of the rotational and translational motion of the solvent and the contribution of the different solvation shells to the solvation process.
We also present results for ion solvation dynamics in a salt solution.
The non adiabatic solvation of the hydrated electron is investigated using a newly proposed method for simulating non adiabatic transitions2.
Related Results
Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile
Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile
Machine learning force fields (MLFFs) have emerged as a new method for molecular simulation that combines the accuracy of ab initio approaches with the computational efficiency of ...
Revisiting near-threshold photoelectron interference in argon with a non-adiabatic semiclassical model
Revisiting near-threshold photoelectron interference in argon with a non-adiabatic semiclassical model
<sec> <b>Purpose:</b> The interaction of intense, ultrashort laser pulses with atoms gives rise to rich non-perturbative phenomena, which are encoded within th...
Cummins/TACOM Advanced Adiabatic Engine
Cummins/TACOM Advanced Adiabatic Engine
<div class="htmlview paragraph">Cummins Engine Company, Inc. and the U.S. Army have been jointly developing an adiabatic turbocompound engine during the last nine years. Alth...
TACOM/Cummins Adiabatic Engine Program
TACOM/Cummins Adiabatic Engine Program
<div class="htmlview paragraph">This paper discusses the goals, progress, and future plans of the TACOM/Cummins Adiabatic Engine Program. The Adiabatic Engine concept insulat...
Machine Learning Guided Approach for Studying Solvation Environments
Machine Learning Guided Approach for Studying Solvation Environments
Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum mechanics based cluster-continuum approach for calculating sin...
On Protein Preferential Solvation in Water:Glycerol Mixtures
On Protein Preferential Solvation in Water:Glycerol Mixtures
For proteins in solvent mixtures, the relative abundances of each solvent in their solvation shell have a critical impact on their properties. Preferential solvation of a series of...
The COSMO and COSMO‐RS solvation models
The COSMO and COSMO‐RS solvation models
The conductor‐like screening model COSMO, a variant of the dielectric continuum solvation models, has become very popular due to its algorithmic simplicity, numerical stability, an...
The COSMO and COSMO‐RS solvation models
The COSMO and COSMO‐RS solvation models
AbstractThe conductor‐like screening model COSMO, a variant of the dielectric continuum solvation models, has become very popular due to its algorithmic simplicity, numerical stabi...