Study of the Interactions of Ionic Liquids in IC by QSRR

The nature of ionic liquids (ILs) facilitates their analysis by ion chromatography which, unlike conventional high-performance liquid chromatography, enables analysis both of cations and anions. This paper describes a pioneering ion-chromatographic investigation of IL cations and statistical evaluation of quantitative structure–retention relationships with the objective of predicting the molecular mechanism responsible for retention. Eleven ionic liquid imidazolium and pyridinium cations were analyzed on a CS15 cation-exchange column by isocratic elution with acetonitrile–methanesulfonic acid mixtures. Structural descriptors of the cations obtained from molecular modeling were used to describe their hydrophobicity as determined by chromatography. The most statistically significant were three-term QSRR regression equations relating log kw to analyte n-octanol–water partition coefficient (log P), dipole moment (μ), solvent accessible surface area (ASAS), and hydration energy (HE). They indicate the important role of both hydrophobic and polar the retention of ILs on the CS15 column

Collaborative agent teams (cat): from the paradigm to implementation guidelines

We propose a general solution method framework based on a Collaborative Agent Teams (CAT) architecture to tackle large-scale mixed-integer optimization problems with complex structures. This frame- work introduces several conceptual improvements over previous agent teams’ approaches. We discuss how to configure the three key compo- nents of a CAT solver for multidimensional optimization problems: the problem representation, the design of agents, and the information sharing mechanisms between agents. Implementation guidelines are also given