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

C 2014

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

VÁCHA, Robert; Frank UHLIG a Pavel JUNGWIRTH

Základní údaje

Originální název

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

Autoři

VÁCHA, Robert; Frank UHLIG a Pavel JUNGWIRTH

Vydání

Hoboken, Advances in Chemical Physics, od s. 69-95, 27 s. Volume 155, 2014

Nakladatel

John Wiley & Sons, Inc.

Další údaje

Jazyk

angličtina

Typ výsledku

Kapitola resp. kapitoly v odborné knize

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Forma vydání

tištěná verze "print"

Odkazy

URL

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14740/14:00079245

Organizační jednotka

Středoevropský technologický institut

ISBN

978-1-118-75577-8

Klíčová slova anglicky

aqueous interfaces; computational approaches; electronic structure approach; ionic charges; polarization

Štítky

KONTROLA OK, podil, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 24. 6. 2020 08:42, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

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 structure and 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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

Citovat

VÁCHA, Robert; Frank UHLIG a Pavel JUNGWIRTH. Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment. In S. A. Rice and A. R. Dinner. Advances in Chemical Physics. Hoboken: John Wiley & Sons, Inc., 2014, s. 69-95. Volume 155. ISBN 978-1-118-75577-8. Dostupné z: https://doi.org/10.1002/9781118755815.ch02.

@inbook{1228051,
   author = {Vácha, Robert and Uhlig, Frank and Jungwirth, Pavel},
   address = {Hoboken},
   booktitle = {Advances in Chemical Physics},
   doi = {https://doi.org/10.1002/9781118755815.ch02},
   editor = {S. A. Rice and A. R. Dinner},
   keywords = {aqueous interfaces; computational approaches; electronic structure approach; ionic charges; polarization},
   howpublished = {tištěná verze "print"},
   language = {eng},
   location = {Hoboken},
   isbn = {978-1-118-75577-8},
   pages = {69-95},
   publisher = {John Wiley & Sons, Inc.},
   title = {Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment},
   url = {http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary},
   year = {2014}
}

TY  - CHAP
ID  - 1228051
AU  - Vácha, Robert - Uhlig, Frank - Jungwirth, Pavel
PY  - 2014
TI  - Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment
VL  - Volume 155
PB  - John Wiley & Sons, Inc.
CY  - Hoboken
SN  - 9781118755778
KW  - aqueous interfaces
KW  - computational approaches
KW  - electronic structure approach
KW  - ionic charges
KW  - polarization
UR  - http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary
L2  - http://onlinelibrary.wiley.com/doi/10.1002/9781118755815.ch02/summary
N2  - 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 structure and 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.
ER  -

VÁCHA, Robert; Frank UHLIG a Pavel JUNGWIRTH. Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment. In S. A. Rice and A. R. Dinner. \textit{Advances in Chemical Physics}. Hoboken: John Wiley \&{} Sons, Inc., 2014, s.~69-95. Volume 155. ISBN~978-1-118-75577-8. Dostupné z: https://doi.org/10.1002/9781118755815.ch02.

Přehled o publikaci