Plasticized microporous poly(vinylidene fluoride) separators for lithium-ion batteries. III. Gel properties and irreversible modifications of poly(vinylidene fluoride) membranes under swelling in liquid electrolytes

Microporous poly(vinylidene fluoride) (PVdF) separators for lithium-ion batteries, used in liquid organic electrolytes, have been characterized with respect to the swelling phenomena on dense PVdF membranes (obtained through hot pressing). In the first and second parts of this study, we have described the swelling equilibria and swelling kinetics of dense PVdF. Here the thermal properties of PVdF gels and their irreversible modifications induced by swelling are characterized. Particular attention is paid to crystallinity modifications, polymer plasticization, and membrane degradation. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2308–2317, 2004     

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.     

Calculating scale elasticity in DEA models

In the data envelopment analysis (DEA) efficiency literature, qualitative characterizations of returns to scale (increasing, constant, or decreasing) are most common. In economics it is standard to use the scale elasticity as a quantification of scale properties for a production function representing efficient operations. Our contributions are to review DEA practices, apply the concept of scale elasticity from economic multi-output production theory to DEA piecewise linear frontier production functions, and develop formulas for scale elasticity for radial projections of inefficient observations in the relative interior of fully dimensional facets. The formulas are applied to both constructed and real data and show the differences between scale elasticities for the two valid projections (input and output orientations). Instead of getting qualitative measures of returns to scale only as was done earlier in the DEA literature, we now get a quantitative range of scale elasticity values providing more information to policy-makers.     

Polynomial Quantization on Rank One Para-Hermitian Symmetric Spaces

We construct the polynomial quantization on the space G/H where G=SL(n,R),H=GL(n–1,R). It is a variant of quantization in the spirit of Berezin. In our case covariant and contravariant symbols are polynomials on G/H. We introduce a multiplication of covariant symbols, establish the correspondence principle, study transformations of symbols (the Berezin transform) and of operators. We write a full asymptotic decomposition of the Berezin transform.     

New suggestion for electronic structure of the ground state of ozone

Determination of electronic structure of ozone related geometry is the main subject in this research. The proposed electronic structure must satisfy the experimental geometry, explain the excellent oxidizing properties of ozone, and can also explain the capability of additional reaction with unsaturated hydrocarbons. The potential energy surface of singlet and triplet state of ozone has been studied in order to check the correctness of the proposed structure. The proposed electronic structure of ozone is capable of explaining the oxidizing behavior of ozone in visible wavelength (daylight) 430–700 nm. For comparison, the other proposed structure of ozone in literature such as Pauling, Linnett and Weinhold has also been discussed. The main method used in this research is well-known density functional procedure, B3LYP, which takes the electron correlation aspect into consideration. The polarization and diffused functions are included in the basis set, 6-311++G**. The obtained geometry is a bent and cumulated double bond with inter-bond angle 118.42° (1.39%), and bond length 1.256 Å (1.72%). The obtained results revealed that frontier orbital theory is a proper tool for explaining the addition reaction.     

Synthesis of N-Vinyloxyalkyl Imines

Russian Journal of Organic Chemistry -     

Recovering Beam Search: Enhancing the Beam Search Approach for Combinatorial Optimization Problems

A hybrid heuristic method for combinatorial optimization problems is proposed that combines different classical techniques such as tree search procedures, bounding schemes and local search. The proposed method enhances the classic beam search approach by applying to each partial solution corresponding to a node selected by the beam, a further test that checks whether the current partial solution is dominated by another partial solution at the same level of the search tree. If this is the case, the latter solution becomes the new current partial solution. This step allows to partially recover from previous wrong decisions of the beam search procedure and can be seen as a local search step on the partial solution. We present here the application to two well known combinatorial optimization problems: the two-machine total completion time flow shop scheduling problem and the uncapacitated p-median location problem. In both cases the method strongly improves the performances with respect to the basic beam search approach and is competitive with the state of the art heuristics.     

A Hybrid Improvement Heuristic for the One-Dimensional Bin Packing Problem

We propose in this work a hybrid improvement procedure for the bin packing problem. This heuristic has several features: the use of lower bounding strategies; the generation of initial solutions by reference to the dual min-max problem; the use of load redistribution based on dominance, differencing, and unbalancing; and the inclusion of an improvement process utilizing tabu search. Encouraging results have been obtained for a very wide range of benchmark instances, illustrating the robustness of the algorithm. The hybrid improvement procedure compares favourably with all other heuristics in the literature. It improved the best known solutions for many of the benchmark instances and found the largest number of optimal solutions with respect to the other available approximate algorithms.