behavior of weak acid/base mixtures – running

The behavior of weak acids and bases is of great chemical importance, and in aqueous solutions it is well explored and described. In non-aqueous solutions, however, the intermolecular interactions are fundamentally different, resulting in a completely different behavior. In oour department it was observed via conductometry that the presence of aggregates influence the acid-base reactions, which has not yet been explored in details. During this project we are planning to understnad this behavior at the molecular level, by performing ab initio and classical MD simulations.

Project owner:
Dr. Szieberth Dénes (Szervetlen és Analitikai Kémia Tanszék)
Szervetlen és Analitikai Kémia Tanszék (VBK-IAACHEM)