Publication detail

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.

Original Title

Type

abstract

Language

English

Original Abstract

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.

Keywords

modelling;rutile;solid-liquid interaction

Authors

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

Released

18. 3. 2018

Publisher

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

Location

WASHINGTON, DC, USA

ISBN

0065-7727

Periodical

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

Year of study

255

Number

231

State

United States of America

Pages count

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"
}