Understanding the limitations of the virial in the simulation of nanosystems: A puzzle that stimulated the search for understanding

Article Abstract:

A study relating to the use of the virial in the simulation of the pressure of a nanosystem is presented, which is devised for dealing with an earlier study of a model, for the calculation of the theromodynamic behavior of a small number of molecules enclosed in a small container. The results revealed that the use of the virial in this endeavor requires a careful definition of the boundary of the system that includes the potential specifying the interaction of the molecules with that boundary.

Nanotechnology, Chemistry, Physical and theoretical, Physical chemistry

---

Nucleation rates in a new phenomenological model

Article Abstract:

A new theory to evaluate the nucleation rate in the framework of the extended modified liquid drop-(EMLD)-dynamical nucleation theory (DNT) model is developed. The new theory has the ability to predict successfully the rate of formation of the critical nucleus without the use of an intermolecular potential, employing only macroscopic thermodynamic properties.

Intermolecular forces, Clusters (Chemistry)

---

Extended modified liquid drop-dynamical nucleation theory (EMLD-DNT) approach to nucleation: A new theory

Article Abstract:

A new phenomenological approach is presented to nucleation, based on the combination of the 'extended modified liquid drop' (EMLD) model and dynamical nucleation theory (DNT). It provides an important connection between kinetic molecular approaches and equilibrium approaches, based on the evaluation of the free energy of cluster formation.

Chemical reactions

Similar abstracts:

• Abstracts: Understanding the effects of surface chemistry on Q: Mechanical energy dissipation in alkyl-terminated ([C.sub.1]-[C.sub.18]) microchemical silicon resonators
• Abstracts: Lateral diffusion of the reconstituted dialkyl viologen monolayer at the air/water interface studied with electrochemistry
• Abstracts: Crystalline structure and lithium-ion channel formation in self-assembled di-lithium pythalocynine: theory and experiments
• Abstracts: Influence of oxygen on the UV-photocatalyzed generation of pyrene cation radicals in the zeolites X and Y. Theoretical investigation of the dimerization of linear alkenes catalyzed by acidic zeolites
• Abstracts: Monte Carlo studies (MCLH simulations) of the CO-NO reaction on disordered substrates and their relation with experiments

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.