An efficient algorithm for optimal design of area traffic control with network flows

An equilibrium network design (EQND) is a problem of finding the optimal design parameters while taking into account the route choice of users. This problem can be formulated as an optimization by taking the user equilibrium traffic assignment as a constraint. In this paper, the methods solving the EQND problem with signal settings are investigated via numerical calculations on two example road networks. An efficient algorithm is proposed in which improvement on a locally optimal search by combining the technique of parallel tangents with the gradient projection method is presented. As it shows, the method combines the locally optimal search and globally search heuristic achieved substantially better performance than did those other approaches.     

天山北坡自然地理特征对河流产汇流影响的研究

本文扼要对比介绍了天山南、北坡的自然地理概况，着重分析了天山北坡山区的自然地理特征及其与产汇流的关系．通过对天山北坡山区分段、分流域的研究论证，总结出天山北坡是新疆重要的径流形成区，北坡降水量由西向东逐渐减少，河流长度与水量亦由西向东明显递减以及中山带是重要的径流形成区等几点结论．     

一种新的光学非球面度计算方法

提出了一种新的、能完全统一二次非球面与高次非球面的非球面度计算,且能直接得出最接近球的球心位置的计算方法面积长度法.该方法的计算内涵是两条相似曲线分别与某一固定点围成的面积应相等,且两条曲线的长度应非常接近.计算实例表明该方法计算结果准确,且易于编程,运算速度快.     

Theoretical studies of hydrogen storage in binary Ti-Ni,Ti-Cu,and Ti-Fe alloys

Theoretical studies have been carried out to examine hydrogen storage in some binary transition metal alloys which include titanium as one of the alloying elements. Quantum mechanical calculations at the Extended Hückel level of approximation have been performed on numerous clusters of compositions Ti₁₈Ni₁₈, Ti₁₈Ni₁₈H, Ti₁₈Ni₁₈H₁₂, Ti₂₄Ni₁₂, Ti₂₄Ni₁₂H, Ti₂₄Ni₁₂Hi₁₂, Ti₁₆Cu₁₆, Ti₁₆Cu₁₆H, Ti₂₄Cu₂, Ti₁₆Fe₁₆, Ti₁₆Fe₁₆H₉, and Ti₁₆Fe₁₆H₃₂, to yield information on energetics, densities of states, charge distributions, and the effects of hydrogenation on these properties. In addition, ab initio calculations at the split valence level of approximation have been performed on several smaller clusters. The hydrogens have been shown to acquire a partially anionic character in all cases. Another conclusion is that the preference of H for certain types of sites (for example the tetrahedral Ti₄ sites in crystalline TiCu) is more likely to be related not to the intrinsically greater stability of a hydrogen atom located in such a site, but to more general topological and electronic considerations. Qualitative concepts related to the classification, spatial distribution, and sizes and shapes of hole sites which could become occupied by hydrogen atoms, have been shown to correlate with hydrogen storage capacity for crystalline materials. These qualitative concepts have been extended to amorphous materials and corroborate the observations that under optimized conditions amorphous alloys can be found with better reversible hydrogen storage properties than the crystalline or microcrystalline systems. Distorted tetrahedral and octahedral holes have been examined in detail, and parameters (volume, area, tetrahedrality, and octahedrality) have been introduced to describe their sizes and shapes. An algorithmic surveying technique has been introduced, and shown to provide useful information about the limiting amounts of hydrogen uptake.Camille and Henry Dreyfus teacher-scholar     

QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking,molecular dynamics simulation and MMGBSA calculation approaches

Congruous coronavirus drug targets and analogous lead molecules must be identified as quickly as possible to produce antiviral therapeutics against human coronavirus (HCoV SARS 3CLpro) infections. In the present communication, we bear recognized a HIT candidate for HCoV SARS 3CLpro inhibition. Four Parametric GA-MLR primarily based QSAR model (R2:0.84, R2adj:0.82, Q2loo: 0.78) was once promoted using a dataset over 37 structurally diverse molecules along QSAR based virtual screening (QSAR-VS), molecular docking (MD) then molecular dynamic simulation (MDS) analysis and MMGBSA calculations. The QSAR-based virtual screening was utilized to find novel lead molecules from an in-house database of 100 molecules. The QSAR-vS successfully offered a hit molecule with an improved _PEC₅₀ value from 5.88 to 6.08. The benzene ring, phenyl ring, amide oxygen and nitrogen, and other important pharmacophoric sites are revealed via MD and MDS studies. Ile164, Pro188, Leu190, Thr25, His41, Asn46, Thr47, Ser49, Asn189, Gln191, Thr47, and Asn141 are among the key amino acid residues in the S1 and S2 pocket. A stable complex of a lead molecule with the HCoV SARS 3CLpro was discovered using MDS. MM-GBSA calculations resulted from MD simulation results well supported with the binding energies calculated from the docking results. The results of this study can be exploited to develop a novel antiviral target, such as an HCoV SARS 3CLpro Inhibitor.     

The Calabi invariant and the Euler class

We show the following relationship between the Euler class for the group of the orientation preserving diffeomorphisms of the circle and the Calabi invariant for the group of area preserving diffeomorphisms of the disk which are the identity along the boundary. A diffeomorphism of the circle admits an extension which is an area preserving diffeomorphism of the disk. For a homomorphism from the fundamental group of a closed surface to the group of the diffeomorphisms of the circle, by taking the extensions for the generators , one obtains the product of their commutators, and this is an area preserving diffeomorphism of the disk which is the identity along the boundary. Then the Calabi invariant of this area preserving diffeomorphism is a non-zero multiple of the Euler class of the associated circle bundle evaluated on the fundamental cycle of the surface.

     

Optimal separation times for electrical field flow fractionation with Couette flows

The prediction of optimal times of separation as a function of the applied electrical field and cation valence have been studied for the case of field flow fractionation [Martin M., Giddings J. C., J. Phys. Chem. 1981, 85, 727] with charged solutes. These predictions can be very useful to a priori design or identify optimal operating conditions for a Couette-based device for field flow fractionation when the orthogonal field is an electrical field. Mathematically friendly relationships are obtained by applying the method of spatial averaging to the solute species continuity equation; this is accomplished after the role of the capillary geometrical dimensions on the applied electrical field equations has been assessed [Oyanader M. A., Arce P., Electrophoresis 2005; 26, 2857]. Moreover, explicit analytical expressions are derived for the effective parameters, i.e. diffusivity and convective velocity as functions of the applied (orthogonal) electrical field. These effective transport parameters are used to study the effect of the cation valence of the solutes and of the magnitude of the applied orthogonal electrical field on the values of the optimal time of separation. These parameters play a significant role in controlling the optimal separation time, leading to a family of minimum values, for particular magnitudes of the applied orthogonal electrical field.     

On the area of feasible solutions and its reduction by the complementarity theorem

Multivariate curve resolution techniques in chemometrics allow to uncover the pure component information of mixed spectroscopic data. However, the so-called rotational ambiguity is a difficult hurdle in solving this factorization problem. The aim of this paper is to combine two powerful methodological approaches in order to solve the factorization problem successfully. The first approach is the simultaneous representation of all feasible nonnegative solutions in the area of feasible solutions (AFS) and the second approach is the complementarity theorem. This theorem allows to formulate serious restrictions on the factors under partial knowledge of certain pure component spectra or pure component concentration profiles.     

On the ambiguity of the reaction rate constants in multivariate curve resolution for reversible first-order reaction systems

If for a chemical reaction with a known reaction mechanism the concentration profiles are accessible only for certain species, e.g. only for the main product, then often the reaction rate constants cannot uniquely be determined from the concentration data. This is a well-known fact which includes the so-called slow-fast ambiguity.