Novel Fluorene-thiophene Copolymers and Polymer Blends for Photonic Devices

1 Results In this contribution we deal with photophysical and photoelectrical study of novel fluorene-thiophene copolymers, and thiophene-based oligomers and polymers, the syntheses of which are reported in our other contributions. Information about electronic structure of the polymers was obtained from cyclic voltammetry and absorption spectroscopy. The absorption of the polymers under study covers the whole visible region; the low band-gap polymer (Eg=1.35 eV) exhibited the long-wavelength absorption ...     

The dead-end elimination theorem and its use in protein side-chain positioning

The prediction of a protein's tertiary structure is still a considerable problem because the huge amount of possible conformational space1 makes it computationally difficult. With regard to side-chain modelling, a solution has been attempted by the grouping of side-chain conformations into representative sets of rotamers2??. Nonetheless, an exhaustive combinatorial search is still limited to carefully indentified packing units?? containing a limited number of residues. For larger systems other strategies had to be developed, such as the Monte Carlo Procedure?? and the genetic algorithm and clustering approach?. Here we present a theorem, referred to as the 'dead-end elimination' theorem, which imposes a suitable condition to identify rotamers that cannot be members of the global minimum energy conformation. Application of this theorem effectively controls the computational explosion of the rotamer combinatorial problem, thereby allowing the determination of the global minimum energy conformation of a large collection of side chains.     

MD Method in Solving Multiple Criteria Decision Problems Arising from Investment Systems

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Effect of retained austenite and nonmetallic inclusions on the thermal/electrical properties and resistance spot welding nuggets of Si-containing TRIP steels

Five advanced high-strength transformation-induced plasticity(TRIP) steels with different chemical compositions were studied to correlate the retained austenite and nonmetallic inclusion content with their physical properties and the characteristics of the resistance spot welding nuggets. Electrical and thermal properties and equilibrium phases of TRIP steels were predicted using the JMatPro? software. Retained austenite and nonmetallic inclusions were quantified by X-ray diffraction and saturation magnetization techniques. The nonmetallic inclusions were characterized by scanning electron microscopy. The results show that the contents of Si, C, Al, and Mn in TRIP steels increase both the retained austenite and the nonmetallic inclusion contents. We found that nonmetallic inclusions affect the thermal and electrical properties of the TRIP steels and that the differences between these properties tend to result in different cooling rates during the welding process. The results are discussed in terms of the electrical and thermal properties determined from the chemical composition and their impact on the resistance spot welding nuggets.