Podrobný výpis o publikaci

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://dx.doi.org/10.1002/9781118755815.ch02.

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Základní údaje
Originální název	Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment
Autoři	VÁCHA, Robert (203 Česká republika, garant, domácí), Frank UHLIG (840 Spojené státy) a Pavel JUNGWIRTH (203 Česká republika).
Vydání	Hoboken, Advances in Chemical Physics, od s. 69-95, 27 s. Volume 155, 2014.
Nakladatel	John Wiley & Sons, Inc.

Další údaje
Originální 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"
WWW	URL
Kód RIV	RIV/00216224:14740/14:00079245
Organizační jednotka	Středoevropský technologický institut
ISBN	978-1-118-75577-8
Doi	http://dx.doi.org/10.1002/9781118755815.ch02
UT WoS	000348649200003
Klíčová slova anglicky	aqueous interfaces; computational approaches; electronic structure approach; ionic charges; polarization
Štítky	KONTROLA OK, podil, rivok
Příznaky	Mezinárodní význam, Recenzováno
Změnil	Změnila: Mgr. Marie Šípková, DiS., učo 437722. Změněno: 24. 6. 2020 08:42.

Anotace
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.

Anotace

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