Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Extended convergence results for the method of multipliers for nonstrictly binding inequality constraints

In this paper, we extend the classical convergence and rate of convergence results for the method of multipliers for equality constrained problems to general inequality constrained problems, without assuming the strict complementarity hypothesis at the local optimal solution. Instead, we consider an alternative second-order sufficient condition for a strict local minimum, which coincides with the standard one in the case of strict complementary slackness. As a consequence, new stopping rules are derived in order to guarantee a local linear rate of convergence for the method, even if the current Lagrangian is only asymptotically minimized in this more general setting. These extended results allow us to broaden the scope of applicability of the method of multipliers, in order to cover all those problems admitting loosely binding constraints at some optimal solution. This fact is not meaningless, since in practice this kind of problem seems to be more the rule rather than the exception.In proving the different results, we follow the classical primaldual approach to the method of multipliers, considering the approximate minimizers for the original augmented Lagrangian as the exact solutions for some adequate approximate augmented Lagrangian. In particular, we prove a general uniform continuity property concerning both their primal and their dual optimal solution set maps, a property that could be useful beyond the scope of this paper. This approach leads to very simple proofs of the preliminary results and to a straight-forward proof of the main results.The author gratefully acknowledges the referees for their helpful comments and remarks. This research was supported by FONDECYT (Fondo Nacional de Desarrollo Científico y Technológico de Chile).     

Mutual solubilities of hydrocarbons and water with the CPA EoS

The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment.     

CALCULUS OF VARIATIONS WITH DIRICHLET BOUNDARY VALUE PROBLEM FOR PERTURBED SECOND-ORDER DIFFERENTIAL EQUATIONS ON A HALF-LINE

Dirichlet boundary value problems for perturbed second-order differential equations on a half line are investigated in this paper. The methods mainly depend on the calculus of variations to the classical functionals. Sufficient conditions are obtained for the existence of the solutions.     

一个电磁感应佯谬及其理论分析

提出一个令人困惑的电磁感应问题，并运用电磁学理论对其进行了详尽的理论分析。     

The Properties of Light Pressure Force with High Order in Laser Fields

1　Ｉｎｔｒｏｄｕｃｔｉｏｎ　　Ｉｎｒｅｃｅｎｔｙｅａｒｓ,ｂｏｔｈｔｈｅｔｈｅｏｒｅｔｉｃａｌａｎｄｅｘｐｅｒｉｍｅｎｔａｌｉｎｖｅｓｔｉｇａｔｉｏｎｓｏｎｌａｓｅｒｃｏｏｌｉｎｇａｎｄｔｒａｐｐｉｎｇｈａｖｅｂｅｃｏｍｅｏｎｅｏｆｔｈｅｍａｊｏｒｆｉｅｌｄｓｉｎａｔｏｍｉｃ,ｍｏｌｅｃｕｌａｒａｎｄｏｐｔｉｃａｌ ｐｈｙｓｉｃｓ[1～ 8] .Ｔｈｅｄｅｖｅｌｏｐｍｅｎｔｏｆｌａｓｅｒｃｏｏｌｉｎｇａｎｄｔｒａｐｐｉｎｇｔｅｃｈｎｏｌｏｇｙｉｓｉｍｐｏｒｔａｎｔｆｏｒｔｈｅａｐｐｌｉｃａｔｉｏｎｓｓｕ…     

Resolving Discrepancy between Theoretical and Experimental Optical Trapping Forces Using Effects of Beam Waist and Trapping Position Displacement due to Gravity

Optical trapping forces of polystyrene microspheres are analyzed both theoretically and experimentally, and comparisons are made between the two. Discrepancies are mainly caused by straight-ray approximation for axial trapping, and by trapping-position vertical displacement due to gravity for transverse trapping.     

用力敏传感器测量乙醇水溶液的表面张力系数与浓度的关系

用硅压阻式力敏传感器测量了纯水、乙醇的表面张力系数，并测量了不同浓度的乙醇水溶液的表面张力系数，得到了乙醇水溶液的表面张力系数随浓度的变化曲线．     

Annealing behavior of gel‐spun polyethylene fibers at temperatures lower than needed for significant shrinkage

The annealing at 373 K of ultrastrong, gel‐spun polyethylene (PE) has been studied. At this temperature, the fibers show no significant shrinkage. Still, a significant decrease in the mechanical properties is observed. The fibers have been analyzed with differential scanning calorimetry (DSC), temperature‐modulated differential scanning calorimetry (TMDSC), atomic force microscopy (AFM), and small‐angle X‐ray scattering (SAXS). During the annealing, the glass transition of the intermediate phase is exceeded, as shown by DSC. When split for structure analysis by AFM, the annealed fibers undergo plastic deformation around the base fibrils instead of brittle fracture. The quasi‐isothermal TMDSC experiments are compared to the minor structural changes seen with SAXS and AFM. The loss of performance of the PE fibers at 373 K is suggested to be caused by the oriented intermediate phase, and not by major changes in the structure or morphology. The overall metastable, semicrystalline structure is shown by TMDSC to posses local regions that can melt reversibly. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 403–417, 2003     

A technique to construct symmetric variable-stepsize linear multistep methods for second-order systems

Some previous works show that symmetric fixed- and variable-stepsize linear multistep methods for second-order systems which do not have any parasitic root in their first characteristic polynomial give rise to a slow error growth with time when integrating reversible systems. In this paper, we give a technique to construct variable-stepsize symmetric methods from their fixed-stepsize counterparts, in such a way that the former have the same order as the latter. The order and symmetry of the integrators obtained is proved independently of the order of the underlying fixed-stepsize integrators. As this technique looks for efficiency, we concentrate on explicit linear multistep methods, which just make one function evaluation per step, and we offer some numerical comparisons with other one-step adaptive methods which also show a good long-term behaviour.