Advances in Chemical Physics

0435841 - ÚOCHB 2015 RIV US eng M - Část monografie knihy
Vácha, R. - Uhlig, Frank - Jungwirth, Pavel
Charges at aqueous interfaces: Development of computational approaches in direct contact with experiment.
Advances in Chemical Physics. Vol. 155. Hoboken: Wiley, 2014 - (Rice, S.; Dinner, A.), s. 69-95. ISBN 978-1-118-75577-8
Institucionální podpora: RVO:61388963
Klíčová slova: aqueous interfaces * computational approaches * electronic structure approach * ionic charges * polarization
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

This chapter 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.
Trvalý link: http://hdl.handle.net/11104/0239829