Chemical kinetics and thermodynamics

Modelling Chemical Speciation: Thermodynamics, Kinetics and Uncertainty

Chemical speciation refers to the distribution of an element amongst chemical species in a system. It is critical for understanding chemical toxicity, bioavailability, and environmental fate and transport. Despite the central importance of knowing the full speciation of a chemical in order to predict its behaviour in a system, it is generally not possible to determine a speciation analysis usin...

Thermodynamics and Kinetics of Spiro-Heterocycle Formation Mechanism: Computational Study

Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...

Nanoparticle shape, thermodynamics and kinetics.

Nanoparticles can be beautiful, as in stained glass windows, or they can be ugly as in wear and corrosion debris from implants. We estimate that there will be about 70,000 papers in 2015 with nanoparticles as a keyword, but only one in thirteen uses the nanoparticle shape as an additional keyword and research focus, and only one in two hundred has thermodynamics. Methods for synthesizing nanopa...

Glass Transition Thermodynamics and Kinetics

The remarkable kinetic slowdown experienced by liquids as they are cooled toward their glass transition is not accompanied by any obvious structural change. Understanding the origin of this behavior is a major scientific challenge. At present, this area of condensed matter theory is characterized by an abundance of divergent viewpoints that attempt to describe well-defined physical phenomena. W...

Chemical Energetics and Thermodynamics