Computing the acidity of liquids via ab initio molecular dynamics

Christian Simon (1) , Giovanni Ciccotti , Michael L. Klein

1 LI2C - Liquides Ioniques et Interfaces Chargées

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.

Domaines: Chimie-Physique [physics.chem-ph]

Christian Simon, Giovanni Ciccotti, Michael L. Klein. Computing the acidity of liquids via ab initio molecular dynamics. ChemPhysChem, 2007, 8, pp.2072-2076. ⟨10.1002/cphc.200700250⟩. ⟨hal-00169586⟩