Interaction Potential Theory Research Articles

A Calculation Model of the General Theory of Interaction Potentials for Stoichiometric Lanthanide Type Crystals: Applications to the Cs2KLnCl6 System

This article aims to develop a generalized model calculation model to be applicable to the general theory of interaction potentials with reference to the stoichiometric elpasolite type crystals. In this study, we have chosen to report both a theoretical model and a calculation strategy to undertake semi empirical calculations of thermodynamic properties, such as reticular energies and heats of formation for the series of systems such as: Cs2KLnCl6. We have also carried out quite a number of calculations for a variety of systems such as: Cs2NaLnF6, Cs2NaLnCl6, Cs2NaLnBr6, Rb2NaLnF6and Cs2KLnF6 in the Fm3m space group since we aim to check the strengths and weaknesses of our model calculations. We have analyzed a substantial number of approximate theoretical models and have carried a formidable amount of computing simulations to estimate the reticular energies and the corresponding heat of formation for these type of crystal using a semi empirical model. We made use of the thermodynamic cycles of Born-Haber so as to get a broad view with reference to the accuracy of our semi empirical theoretical models. The problem itself is quite challenging since we have focused our attention upon trivalent lanthanide ions L{n}^{+3} in the first inner transition series of the chemical elements: (Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu). There are a significant amount of outstanding research works published in the literature with reference to structural analysis, one photon spectroscopy, vibrionic intensity model calculations and generalized models to deal with these kind of complex crystals. The calculated energy values associated with these observables seems to be most reasonable, and these follow the expected trends, as may be expected on both theoretical and experimental grounds. Both, the advantages and disadvantages of the current model calculations, have been tested against other previous calculations performed for this type of complex systems. It is of a paramount importance, the results obtained and reported in this article with regards to convergence tests as well as some master equations derived to account for the various contributions to the total energy. The Born-Mayer-Buckingham potential is carefully examined with reference to these lanthanide type crystals Cs2KLnCl6. Finally but not at last, the most likely sources for improvement are carefully discussed in this work. We strongly believe that there is enough room for improvement and have therefore initiated a new research program of activities tackling systems of well-known optical and structural properties.

Collective Interactions of Molecules with an Interfacial Solid

Abstract Confinement of molecules in nanoscale pores of an interfacial solid such as single wall carbon nanotubes of which all component carbon atoms are exposed to the interface with gas phase induces collective phenomena; the confinement effect is interpreted by the interaction potential theory. The nanoconfinement effect gives rise to in-pore phase anomalies for NO, H2O, CCl4, superhigh-pressure effect, hydrophobic to hydrophilic transformation for carbon, and a marked quantum molecular sieving. The confinement of KI in the nanotube space below 0.1 MPa produces high-pressure-phase KI above 1.9 GPa. Water molecules gain hydrophilicity with cluster formation in order to accommodate in the hydrophobic carbon spaces. The subnanometer quantum fluctuation for H2 and D2 gives rise to a marked quantum molecular sieving effect in nanoscale pores. The Cu-based porous coordination polymer crystals can detect the surrounding stimuli such as CO2 pressure change to vary the crystal lattice, accompanying gate adsorption.

Kinetically Forbidden Transformations of Water Molecular Assemblies in Hydrophobic Micropores

Water adsorption hysteresis is one of the most important phenomena observed during the interaction of water with hydrophobic surfaces. Adsorption hysteresis in micropores has strong relevance to the structure of adsorbed water. We used three typical models (cluster, monolayer, and uniform distribution structure models) to determine the structure of the water molecules adsorbed in hydrophobic slit-shaped carbon micropores. In each model, stabilization energy profiles were calculated for various fractional fillings by using the interaction potential theory. Simultaneously, molecular dynamics (MD) simulations of water adsorbed in the micropore of 1.1 nm pore width, which shows significant adsorption hysteresis, were performed to determine the kinetics of the observed structural transformations. The transformations between monolayer and cluster were slow, that is, kinetically forbidden at the fractional filling of 0.2 and 0.6, whereas the cluster-uniform distribution structure and uniform distribution structure-monolayer transformations were kinetically allowed. The kinetically forbidden transformation resulted in the occurrence of metastable structure of adsorbed water and was responsible for the observed adsorption hysteresis.

On the theory of interaction potentials in ionic crystals

The aim of this research work is to report a more comprehensive and detailed study of both, the intermolecular and intramolecular potencial functions with reference to the various families of the elpasolite type crystals. The cohesive energy has been thought as a sum of three terms; the long range (Coulombic), the Born and the van der Waals contributions to the total energy. The Born-Mayer-Buckingham potential1 has been employed in all of these current studies and a number of convergence tests are analyzed from a formal viewpoint. Our work has been focused to the following systems: Cs2NaLnF6, Cs2NaLnCl6, Cs2NaLnBr6, Rb2NaLnF6 and Cs2KLnF6 in the Fm3m space group. A substantial amount of theoretical models have been analyzed and several computing simulations have been undertaken to estimate the reticular energies and the corresponding heat of formation for these crystals. To achieve this goal, a Born-Haber thermodynamic cycle has been introduced in our model. It is shown that the calculated energy values are reasonable and follow the expected trend along the lanthanide series in the periodic chart. We also discuss the advantages and disadvantages of the current and proposed generalized model. The most likely sources for improvement are discussed in detail. New convergence tests as well as some master equations have been introduced to study the various diagonal contributions to the total energy.

An analytical method of micropore filling of a supercritical gas

The supercritical gas adsorbed in the micropore having a strong molecular field was presumed to transform into the quasi-vapor to be filled in the micropore (quasi-vaporization adsorption mechanism). The Dubinin-Radushkevitch (DR) equation for micropore filling of vapor was extended to the quasi-vaporized supercritical gas using the quasi-saturated vapor pressureP 0 q and the inherent micropore volumeW L . The reason why the concepts ofP 0q andW L were introduced was explained with the molecule-pore interaction potential theory which is based on the Lennard-Jones interaction. The extended DR equation was named the supercritical DR equation. TheW L was evaluated by the Langmuir plot of the adsorption isotherm for a supercritical gas and both ofP 0q andW L provided the single reduced adsorption isotherms of supercritical NO, N2, and CH4 on activated carbon fibers and high surface area carbons were analyzed by the supercritical DR plots. The wide applicability of the reduced adsorption isotherm to these adsorption data was explicity shown. The two phase model of the organized and confined fluids was proposed in order to improve the quasi-vaporization adsorption mechanism.

A theory of interaction between fast ions and solids

Abstract The velocity-dependent interaction potential theory between fast ions and the solid atoms is developed. The theory incorporates effects of the dynamical screening, electron stripping and quantum corrections to the interaction energy due to the projectile motion. Some experiments concerning a passage of fast ions through amorphous and crystalline targets are compared with the theoretical predictions.

Lennard-Jones interaction for hexagonal layered crystals

A very wide range of extremely high precision single-plane hexagonal lattice sums were calculated by computer. These sums are necessary to the Lennard-Jones interaction potential theory for hexagonal layered crystals. As an application, interplanar spacing, c-axis lattice energy, c-axis elastic moduli, and their change with compressive strain were obtained for all known graphites having ordered stacking. Theoretical results consistently compared well with available experiment, except for cases involving c-axis shear or in-plane translation, where serious underestimation was the rule. Substantial errors in an earlier major calculation for ABA graphite, also using precise lattice sums, became apparent. While it was concluded here that the Lennard-Jones interaction potential is satisfactory otherwise, it fails completely to describe correctly changes in graphite related to atomic movements in the c plane. This limited success may, indeed, be merely incidental rather than fundamental.