A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal

The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (1:1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for bond lengths and angles of DPPEO/phenol.     

A combined programming and iteration algorithm for finite element analysis of three-dimensional contact problems

Comparing with two-dimensional contact problems, three-dimensional frictional contact problems are more difficult to deal with, because of the unknown slip direction of the tangential force and enormous computing time. In order to overcome these difficulties, a combined PQP (Parametric Quadratic Programming) and iteration method is derived in this paper. The iteration algorithm, which alleviates the difficulty of unknown slip direction, is used along with the PQP method to cut down computing costs. Numerical example is given to demonstrate the validity of the present algorithm. The project supported by the Machinary and Electronics Ministry of China     

Some results from 50 years' research on surface forces

A review is presented about research on surface forces and surface interactions conducted over the past half-century, with some emphasis on the pioneering contributions of the Department of Surface Phenomena at the Institute of Physical Chemistry of the USSR Academy of Sciences.     

Modulation of Particle Concentrations in the Interference Laser Radiation Field

Spatial redistribution of microparticles in a suspension on exposure to the interference laser field depending on the parameters of the particles and the field characteristics has been analyzed theoretically. Results of experimental investigations are presented that illustrate the capture of an ensemble of polymeric small spheres and also of the lymphocytes of human blood and other microparticles in a liquid in the interference radiation bands of the He–Ne laser.     

The dynamics of a two-component fluid in the presence of capillary forces

In the present paper we study the qualitative behavior ast→∞ of the solution of the Cauchy problem for a system of equations describing a dynamics of a two-component viscous fluid. The model under consideration takes into account the mutual diffusion of the fluid components as well as their capillary interaction. We describe the ω-limit set of trajectories of the dynamical system generated by the problem. It is proved that the stationary solution of the problem, is a homogeneous stationary distribution of one of the components, is asymptotically stable. Any other stationary solution is not asymptotically stable and is even unstable if there are no close stationary solutions corresponding to a smaller energy level. Translated fromMatematicheskie Zametki, Vol. 62, No. 2, pp. 293–305, August, 1997. Translated by A. M. Chebotarev     

Pseudo-spin as a relativistic symmetry

The existence of broken pseudo-spin symmetry in the Pb nucleus has been studied in the relativistic mean field approach using realistic Lagrangian parameters. Its relationship to spin orbit splitting and the vanishingly small surface delta character of the mean spin orbit potential are investigated. In the ²⁰⁸Pb nucleus the broken pseudo-spin doublets are found to exist above the neutron (proton) Fermi surfaces. Received: 16 April 1998 / Revised version: 26 June 1998     

Determination of the correlation effects in molecules using the complete error potential

Summary The complete error potential is used for the study of the correlation of molecules. The correlation can be seen as a relaxation of the electrons and a relaxation of the nuclei. From the Fermi sea, the electronic relaxation gives rise to a partial excitation of each orbital which collectively generates a linear, a surface or a volume pressure; the resulting forces acting on the nuclei are defined in a general theory of the intramolecular forces. H₃, H ₃ ⁺ , the diatoms and the hydrid of the first nine elements are taken as examples.     

Importance of the Debye interaction in organic solutions: Henry's law constants for polar liquids in nonpolar solvents and vice versa

Henry's law constants have been determined for -butyrolactone (BL), ethyl acetate (EA), and 2-methyl-3-pentanol (MEP) in mixtures of iso-octane (ISO) and toluene (TOL), for BL, EA, TOL, and ISO in cinnamaldehyde (CIN) and for TOL and ISO in each other and in BL. From these data and published vapor pressures, the activity coefficients at infinite dilution and the standard molar Gibbs free energy of transfer, G ₂ ⁰ of the solutes from dilute solution in ISO to dilute solution in each solvent medium have been calculated. The different behavior patterns of BL and EA are attributed to differences in their abilities to exist in different conformations possessing different dipole moments. For polar solutes, G ₂ ⁰ decreases with increasing polarizability of the solvent and with increasing dipole moment of the solute, suggesting increased contributions from dipole-induced dipole (Debye) interactions. The sigmoidal plot of G ₂ ⁰ against the change in pair potential energy calculated from the classical expressions suggests that G ₂ ⁰ seriously underestimates the strength of the Debye interactions in comparison with the London interactions.     

Some solvable models of nonuniform classical fluids

A model classical fluid is constructed by assuming that the direct correlation functionc(r – r) is independent of any applied external field. Thermodynamic consistency requires thatc(r – r) 0, and permits explicit representation of the model by a many-body interaction potential. In the canonical ensemble, the model shows a phase transition to an infinite density condensed phase, but in the grand canonical ensemble only an anomalous transition to zero density vapor is found to stably exist.     

Fine Structure of Meniscus of a Wetting Liquid

Equilibrium of a capillary meniscus near a wetting film on a solid in a gravitational field is considered. Unlike previous studies, the present study proves that the fine meniscus structure in a gravitational field is a universal feature—it takes place in a wide variety of problems. In the general case, the capillary meniscus is at a certain distance from the wetting film and does not intersect it. The relation for the minimum distance from the arbitrary meniscus to the solid generalizes the Derjaguin formula for a flat slit. An equation that optimally approximates the meniscus with due account of the contribution of the meniscus/film transition region is derived. A refined solution to the problem of a meniscus on a vertical plate is derived within the perturbation theory. Both gravity and nonuniformity of the vertical static film above a capillary–gravitational meniscus do not affect the minimum distance (the influence is less than 0.0001). A general method for solving sophisticated problems of capillary equilibrium in gravitational field is proposed.