Open AccessQuantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface
Author(s) -
E. V. Aksenenko,
Yu. I. Tarasevich
Publication year - 1996
Publication title -
adsorption science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.682
H-Index - 36
eISSN - 2048-4038
pISSN - 0263-6174
DOI - 10.1177/026361749601400606
Subject(s) - adsorption , mndo , chemistry , molecule , graphite , quantum chemical , chemical physics , carbon black , surface (topology) , carbon fibers , quantum chemistry , computational chemistry , chemical engineering , thermodynamics , organic chemistry , materials science , composite material , natural rubber , geometry , mathematics , supramolecular chemistry , physics , composite number , engineering
Quantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are in reasonable agreement with available experimental data indicates the capability of the methods used to describe the properties of such adsorption systems.