NDLI: Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)

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Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)

Content Provider	Scilit
Author	Sebastiani, Daniel
Copyright Year	2017
Abstract	We investigate the effect of several nanoscale confinements on structural and dynamical properties of liquid water and binary aqueous mixtures. By means of molecular dynamics simulations based on density functional theory and atomistic force fields. Our main focus is on the dependence on the structure and the hydrogen-bonding-network of the liquids near the confinement interface at atomistic resolution. As a complementary aspect, spatially resolved profiles of the proton NMR chemical shift values are used to quantify the local strength of the hydrogen-bond-network.
Related Links	http://www.degruyter.com/downloadpdf/j/zpch.ahead-of-print/zpch-2017-1006/zpch-2017-1006.xml
Ending Page	987
Page Count	15
Starting Page	973
ISSN	09429352
e-ISSN	21967156
DOI	10.1515/zpch-2017-1006
Journal	Zeitschrift für Physikalische Chemie
Issue Number	7-8
Volume Number	232
Language	English
Publisher	Walter de Gruyter GmbH
Publisher Date	2018-07-26
Access Restriction	Open
Subject Keyword	Zeitschrift Für Physikalische Chemie Atomic, Molecular and Chemical Physics Ab-initio Calculations Confinement Liquid Water Molecular Dynamics Simulations Journal: Zeitschrift für Physikalische Chemie, Issue- 2
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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