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Computing the Acidity of Liquids via Ab Initio Molecular Dynamics
Author(s) -
Simon Christian,
Ciccotti Giovanni,
Klein Michael L.
Publication year - 2007
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700250
Subject(s) - protonation , ab initio , chemistry , molecular dynamics , liquid water , ab initio quantum chemistry methods , computational chemistry , series (stratigraphy) , chemical physics , molecule , thermodynamics , physics , ion , organic chemistry , paleontology , biology
Virtual pH paper : A parameter‐free method estimates the acidity of a liquid via ab initio molecular dynamics (AIMD). The idea, inspired by experiments, utilizes the concept of virtual pH paper. A series of colorimetric indicators (Hammet bases) are studied in the liquid of interest in their protonated form, using AIMD (see figure).