Detail publikace

Modelling of solid-liquid interactions using scaled charges in accord with the Electronic continuum correction

BIRIUKOV, D. KROUTIL, O. PREDOTA, M. CHVAL, Z. KABELÁČ, M.

Originální název

Typ

abstrakt

Jazyk

angličtina

Originální abstrakt

Interactions between mineral surfaces and aqueous solutions play an important role in a wide range of natural and industrial phenomena. Over the last years, a lot of scientific attention has been devoted to the exploring of structural and dynamical properties of various compounds in the interfacial and bulk regions. For such purpose, many experimental techniques like non-linear spectroscopy and X-ray reflectivity have been applied to investigate the origin of processes occurring at the mineral-fluid interface. With that, well-known theoretical approaches such as quantum chemical calculations and classical molecular dynamics (CMD) have allowed us to explain these interactions at the atomic and molecular level.

Klíčová slova

modelling;rutile;solid-liquid interaction

Autoři

BIRIUKOV, D.; KROUTIL, O.; PREDOTA, M.; CHVAL, Z.; KABELÁČ, M.

Vydáno

18. 3. 2018

Nakladatel

AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Místo

WASHINGTON, DC, USA

ISSN

0065-7727

Periodikum

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

Ročník

255

Číslo

231

Stát

Spojené státy americké

Strany počet

BibTex

@misc{BUT170311,
  author="Denys {Biriukov} and Ondřej {Kroutil} and Milan {Predota} and Zdenek {Chval} and Martin {Kabeláč}",
  title="Modelling of solid-liquid interactions using scaled charges in accord with the Electronic continuum correction",
  year="2018",
  journal="ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY",
  volume="255",
  number="231",
  pages="2",
  publisher="AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA",
  address="WASHINGTON, DC,  USA",
  issn="0065-7727",
  note="abstract"
}