Calculating Density of Molecular Liquids Using Agrawal-Thodos Equation

The correlation between the parameters of the Agrawal-Thodos equation, the fundamentalconstants of a substance are established. A modified equation is proposed, in which the minimum set of easily measurable properties of the substance is used as input data.     

Microlocal Analysis of an FBP Algorithm for Truncated Spiral Cone Beam Data

In this article we propose an FBP-type algorithm for inversion of spiral cone beam data, study its theoretical properties, and illustrate performance of the algorithm by numerical examples. In particular, it is shown that the algorithm does not reconstruct f exactly, but computes the result of applying a pseudo-differential operator (PDO) with singular symbol to f. Away from critical directions the amplitude of this PDO is homogeneous of order zero in the dual variable, bounded, and approaches one as the pitch of the spiral goes to zero. Numerical experiments presented in the article show that even when the pitch is relatively large, the accuracy of reconstruction is quite high. On the other hand, under certain circumstances, the algorithm produces artifacts typical of all FBP-type algorithms.     

Contact Interaction of Two Elastic Wedges

We consider the problem of contact of two elastic wedges and assume that only the vertices of the wedges touch before loading. After loading, the edges of both wedges come in contact near their common vertex. We reduce the constructed system of dual integral equations to a Fredholm integral equation of the second kind with difference kernel given on the semiaxis. We analytically solve the Fredholm equation by reducing it to the boundary-value Riemann problem for analytic functions. We obtain an analytic expression for contact stresses.     

The study and applications of photochemical-dynamical gravity wave model II

A nonlinear, compressible, non-isothermal gravity wave model that involves photochemistry is used to study the effects of gravity wave on atmospheric chemical species distributions in this paper. The changes in the distributions of oxygen compound and hydrogen compound density induced by gravity wave propagation are simulated. The results indicate that when a gravity wave propagates through a mesopause region, even if it does not break, it can influence the background distributions of chemical species. The effect of gravity wave on chemical species at night is larger than in daytime.     

Raman spectroscopy of topotecan, an inhibitor of DNA topoisomerase I

Topotecan (TPT), a water-soluble derivative of camptothecin (inhibitor of human DNA topoiomerase I), has found wide application in cancer chemotherapy. The central problem in using topotecan is the presence of lactone rings in its molecules, which undergo hydrolysis at a physiological pH yielding an inactive and even toxic form of the drug. The analysis of Raman spectra of TPT in H₂O and D₂O solutions made it possible to assign the spectral bands to the vibrations of particular molecular groups. Spectral features indicative of the opening of the lactone rings of the TPT molecules, deprotonation of the hydroxyl groups in their quinoline fragments, and of possible participation of the hydroxyl and carbonyl groups in H bonding are found. The data obtained are necessary to study the molecular mechanisms of TPT-DNA interaction and the formation of ternary complexes between TPT, DNA, and DNA topoisomerase I.     

Linear nonstationary optical dimensional resonances in atomic nanostructures

The existence of linear nonstationary optical resonances in a diatomic nanostructural object with a dipole-dipole atomic interaction has been proved. A new solution to the joint system of modified Bloch optical equations and nonlocal field equations is obtained for time intervals much shorter than the times of phase and energy relaxation. Formulas for effective polarizabilities of the object’s atoms, which have a set of dimensional resonances, are derived. The frequencies of these resonances significantly differ from the eigenfrequencies of the object’s atoms, and their properties depend on the interatomic distance, light-pulse duration, initial atomic inversions, and the orientation of the object’s axis relative to the direction of incidence of the external light wave.     

Semi‐analytical integration of the 8‐node plane element stiffness matrix using symbolic computation

The semi‐analytical integration of an 8‐node plane strain finite element stiffness matrix is presented in this work. The element is assumed to be super‐parametric, having straight sides. Before carrying out the integration, the integral expressions are classified into several groups, thus avoiding duplication of calculations. Symbolic manipulation and integration is used to obtain the basic formulae to evaluate the stiffness matrix. Then, the resulting expressions are postprocessed, optimized, and simplified in order to reduce the computation time. Maple symbolic‐manipulation software was used to generate the closed expressions and to develop the corresponding Fortran code. Comparisons between semi‐analytical integration and numerical integration were made. It was demonstrated that semi‐analytical integration required less CPU time than conventional numerical integration (using Gaussian‐Legendre quadrature) to obtain the stiffness matrix. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2006     

Co-Segregation Effects on Boundary Migration

We analyze the effect of co-segregation on the mobility of grain boundaries within the framework of the impurity drag theory originally proposed by Cahn and Lücke and Stüwe for an ideal solution. The new derivation extends this model to the case where there are two types of impurities (or three components in the alloy). Since the resultant expression for the boundary mobility is complicated, numerical solutions were obtained for several cases to show how co-segregation affects the boundary mobility. Depending on the relative diffusivities of the two impurities which are both attracted to the boundary, the mobility may either increase or decrease with increasing concentration of one of the impurities. When one of the impurities is attracted to the boundary and the other repelled from the boundary, increasing the concentration of the attractive impurity can lead to a sharp decrease in the boundary mobility.     

Expansion of monomer units in poly(ethylene terephthalate) molecules under conditions of thermal and zero-point atomic vibrations

The temperature dependence of the expansion ?_C of trans conformers of the carbon skeleton of macromolecules in crystallized and amorphous poly(ethylene terephthalate) (PET) due to zero-point and thermal atomic vibrations is investigated by IR spectroscopy. It is found that the thermal expansion coefficient β_C jumpwise increases at the characteristic temperatures T _t and T _b. This increase is associated with the crossover from the quantum to classical statistics of torsional and bending vibration modes. The quantum and classical contributions to the expansion ?_C are determined for each mode. The quantum and classical contributions of the torsional vibrational mode in the amorphous polymer are approximately 1.5 times larger than those in the crystallized polymer. This effect is caused by an increase in the anharmonicity of torsional vibrations in the amorphous polymer.