[en] We review recent results obtained for inhomogeneous distributions, solutions of d > 1 dimensional non linear Boltzmann equations with both Maxwell particles intermolecular forces and outside forces. We find exact solutions with a structure similar to the homogeneous Bobylev-Krook-Wu distributions. However, on the one hand, unlike the Bobylev inhomogeneous solution which corresponds to a gas in expansion, here these solutions can relax towards absolute Maxwellians. On the other hand, we construct also a class of exact inhomogeneous distributions relaxing towards different oscillating Maxwellians. Two types of external forces are handled: linear spatial forces (mainly harmonic potentials) and linear velocity forces plus uniform source term

[en] The semi-empirical procedure, previously introduced by the authors for the determination of like and unlike interaction parameters from viscosity data, is extended to be applied to ordinary diffusion data. The L.J. (n-6) potentials, with n ranging from 7 to 90, are considered. The procedure is tested and proved successful for Ne, Ar, Xe, and their binary mixtures. The best values of n representing the interaction of these systems are found to be 11.8 (for Ne), 12.1 (for Ar), 11.6 (for Xe), 11.9 (for Ne-Ar), 12 (for Ne-Xe), and 12 (for Ar-Xe). These potentials are found to reproduce the experimental results satisfactorily to within 8%

[en] From simple topological considerations on the molecular shapes, a new method for calculating the coefficients of the Girifalco intermolecular potential for various fullerenes is proposed. This eliminates the necessity for fitting the coefficients to data of measurements for each specific fullerene. We calculate them for C₇₆ and C₈₄ and apply this potential to perform research on the equilibrium of these fullerites with their vapors. The temperature dependence of the lattice parameters, the saturated vapor pressures and the enthalpies of sublimation is studied. Results are in good agreement with available experimental data. (orig.)

[en] This paper reviews the work performed under the direction of the author during the past 5-10 years and devoted to the spectral luminescence investigation of a new group of solvation (including relaxation) processes that are nonlinear in the field of the intermolecular forces. Physical models are proposed for the investigated solvation mechanisms, which are caused by the nonlinear interaction of constant and induced dipoles, and it is shown that the semiempirical theory based on them agrees quantitatively with experiment. Specific considerations are presented concerning the possibility of the practical utilization of these scientific results. 28 refs., 6 figs., 4 tabs

No abstract available

[en] We examine the fully nonlinear behavior of a thin liquid film in three spatial dimension for a large lateral extension. A partial differential equation is used for the spatiotemporal evolution of the height of the film. To take intermolecular forces in the liquid into account, we concentrate on a recently formulated model of Pismen and Pomeau, who derived an expression for the disjoining pressure only from the wetting properties of the fluid. Finally, the motion of a falling film on an inclined plane is studied within this model

[en] The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. (topical review)

No abstract available

[en] Valence bond calculations of the potential energy surface of H+H₂ have been done. In all the calculations the hydrogen molecule bond length was kept at 1.4 a₀. The isotropic potential V₀(r) and the leading anisotropic potential V₂(R) were obtained. Our caclulated V₀ is in good agreement with the experimentally determined V₀ reported by Gengenbach, Hahn, and Toennies. Our calculations predict that the triangular arrangement of H₂+H is favored over the linear configuration at long distances of R with alignment to the linear geometry at approximately 3.1 a₀. A populaion analysis of our wavefunction is also presented

[en] The six semi-empirical parameters of the method of Saad, El-Guebeily, and Youssef for the determination of intermolecular force constants from viscosity and diffusion measurements (Parts I and II) are calculated for the LJ(6-6) and Sutherland potential functions, and also for the general LJ(n-6) potential with n=120, 150, 200, 300, and 600