Statistical Thermodynamics Unveils How Ions Influence an Aqueous Diels‐Alder Reaction

Thermodynamics of CO2 reaction with methylamine in aqueous solution: A computational study

Separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. In this study, aqueous solution ofmethylamine was used as an absorbent for CO2 capture. In order to study this reaction, DensityFunctional Theory (DFT) was employed at the level of B3LYP/6-311++G(d,p) by using theconductor-like polarizabl...

Ions at Aqueous Interfaces

Studies of aqueous interfaces and of the behavior of ions therein have been profiting from a recent remarkable progress in surface selective spectroscopies, as well as from developments in molecular simulations. Here, we summarize and place in context our investigations of ions at aqueous interfaces employing molecular dynamics simulations and electronic structure methods, performed in close co...

Thermodynamics and Reaction Rates

Thermodynamics has established in chemistry principally as a science determining possibility and direction of chemical transformations and giving conditions for their final, equilibrium state. Thermodynamics is usually thought to tell nothing about rates of these processes, their velocity of approaching equilibrium. Rates of chemical reactions belong to the domain of chemical kinetics. However,...

Statistical Thermodynamics - Fall 2009

Molecular theory can be considered as a preliminary to statistical physics. While the latter employs a more sophisticated formalism encompassing quantum-mechanical systems, the former operates with a classical ideal gas. Molecular theory studies the relation between the temperature of the gas and the kinetic energy of the molecules, pressure on the walls due to the impact of the molecules, dist...

Thermodynamics and Statistical Physics