Chemical equilibria in reactive systems underpin many natural and industrial processes, where the interplay between chemical reactions and phase separations yields complex behaviours. In these systems ...

Molecular simulations serve as a crucial tool in the quantitative understanding of chemical reaction equilibria by bridging atomistic interactions and macroscopic phenomena. Through advanced ...

Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, Vol. 178, No. 974 (Jul. 31, 1941), pp. 370-379 (10 pages) The equilibrium constant, K, of an association can ...

Through consideration of the ionic equilibria of acids and bases, one may readily calculate the formation constant of a salt species solely on the basis of knowledge of the pKA value of the acid and ...

Computational tools allow material scientists to model and analyze increasingly complicated systems to appreciate material behavior. Accurate use and interpretation however, requires a strong ...

Equilibrium thermodynamics, chemical kinetics, transport properties, gas laws, and phase equilibria with an emphasis on solution behavior and applications to molecules important in the environmental ...