Free energy of oxidation of metal aqua ions by an enforced change of coordination

Article Abstract:

An alternative method, namely, a new method, thermodynamic integration method is introduced for estimating the free energy of oxidation difference between the reactant (reduced species) and product (oxidized species) of an electrochemical half reaction. It is found that if the external chemical potential mu is set to the reaction free energy obtained from the new model using an alternative grand canonical scheme then the reduced species can be oxidized at zero cost in reversible work, thus maintaining the consistency of grand canonical method.

Oxidation-reduction reaction, Oxidation-reduction reactions, Metal ions

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Reformation of Weeks-Chandler-Anderson perturbation theory directly in terms of a hard-sphere reference system

Article Abstract:

A new variant of Anderson, Chandler, and Weeks (WCA), which retains all of the essential features of WCA but differs only in that the new formulation is better, described as a hard-sphere (HS) rather than a soft-sphere perturbation theory is presented. The results revealed that the resultant HS-WCA theory is more forgiving with respect to the choice of a reference HS diameter than the original WCA theory.

Fluids

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Geometrical picture of dynamical facilitation

Article Abstract:

The effect that dynamic facilitation has on the geometry of configuration space and how in turn this affects the dynamics is studied. It shows that kinetically constrained models (KCMs) can be regarded as systems whose configuration space is endowed with a simple energy surface but a complicated geometry; however, this geometry does not affect the overall distribution of states.

Matter, Kinetic theory of, Kinetic theory

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