Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F14%3A00079245" target="_blank" >RIV/00216224:14740/14:00079245 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/14:00435841

Výsledek na webu

<a href="http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/9781118755815.ch02" target="_blank" >10.1002/9781118755815.ch02</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment

Popis výsledku v původním jazyce

It briefly describes technical problems connected with polarizable force fields stemming from the fact that polarization is an inherently many-body electronic effect, which can be only approximately accounted for using atomic polarizabilities and assuming a linear polarization response. A computationally cheap way to completely circumvent such issues is to account for ab initio molecular dynamics (AIMD), where polarization is consistently accounted for within an explicit electronic structure approach. It reviews two recent case studies of charged particles at aqueous interfaces, both of them accompanied with controversies. The first concerns the interfacial behavior of one of the inherent water ions?hydroxide. The second is about the surface structureand energetics of the hydrated electron as a representative of a nonclassical charged particle characterized by a soft electronic cloud. The chapter concludes with a discussion on the developments expected in the field in the near future.

Název v anglickém jazyce

Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment

Popis výsledku anglicky

It briefly describes technical problems connected with polarizable force fields stemming from the fact that polarization is an inherently many-body electronic effect, which can be only approximately accounted for using atomic polarizabilities and assuming a linear polarization response. A computationally cheap way to completely circumvent such issues is to account for ab initio molecular dynamics (AIMD), where polarization is consistently accounted for within an explicit electronic structure approach. It reviews two recent case studies of charged particles at aqueous interfaces, both of them accompanied with controversies. The first concerns the interfacial behavior of one of the inherent water ions?hydroxide. The second is about the surface structureand energetics of the hydrated electron as a representative of a nonclassical charged particle characterized by a soft electronic cloud. The chapter concludes with a discussion on the developments expected in the field in the near future.

Druh

C - Kapitola v odborné knize

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: CEITEC - central european institute of technology</a><br>

Návaznosti

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

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Advances in Chemical Physics

ISBN

9781118755778

Počet stran výsledku

27

Strana od-do

69-95

Počet stran knihy

304

Název nakladatele

John Wiley & Sons, Inc.

Místo vydání

Hoboken

Kód UT WoS kapitoly

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