Solvation energies of ions with ensemble cluster-continuum approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43920928" target="_blank" >RIV/60461373:22340/20:43920928 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP02768E#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP02768E#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d0cp02768e" target="_blank" >10.1039/d0cp02768e</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Solvation energies of ions with ensemble cluster-continuum approach

Popis výsledku v původním jazyce

Solvation free energies can be advantageously estimated by cluster-continuum approaches. They proved useful especially for systems with high charge density. However, the clusters are assumed to be single minimum rigid species. It is an invalid condition for larger clusters and it complicates the assessment of convergence with the system size. We present a new variant of the cluster-continuum approach, &quot;Ensemble Cluster-Continuum&quot;scheme, where the single minima problem is circumvented by a thermodynamic cycle based on vertical quantities (ionization energies, electron affinities). Solvation free energies are calculated for a charged-neutralized system and solvation correction for the vertical quantities is estimated for an ensemble of structures from molecular dynamics simulation. We test the scheme on a set of various types of anions and cations, we study the convergence of the cluster-continuum model and assess various types of errors. The quantitative data depend on the applied continuum solvation model yet the convergence is analogous. We argue that the assessment of convergence provides a measure of the reliability of the calculated solvation energies. © the Owner Societies.

Název v anglickém jazyce

Solvation energies of ions with ensemble cluster-continuum approach

Popis výsledku anglicky

Solvation free energies can be advantageously estimated by cluster-continuum approaches. They proved useful especially for systems with high charge density. However, the clusters are assumed to be single minimum rigid species. It is an invalid condition for larger clusters and it complicates the assessment of convergence with the system size. We present a new variant of the cluster-continuum approach, &quot;Ensemble Cluster-Continuum&quot;scheme, where the single minima problem is circumvented by a thermodynamic cycle based on vertical quantities (ionization energies, electron affinities). Solvation free energies are calculated for a charged-neutralized system and solvation correction for the vertical quantities is estimated for an ensemble of structures from molecular dynamics simulation. We test the scheme on a set of various types of anions and cations, we study the convergence of the cluster-continuum model and assess various types of errors. The quantitative data depend on the applied continuum solvation model yet the convergence is analogous. We argue that the assessment of convergence provides a measure of the reliability of the calculated solvation energies. © the Owner Societies.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA18-23756S" target="_blank" >GA18-23756S: Transformace molekul rentgenovým zářením: Ab initio simulace v kapalinách</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

22

Číslo periodika v rámci svazku

39

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

22357-22368

Kód UT WoS článku

000581179800018

EID výsledku v databázi Scopus

2-s2.0-85093538414