Lifts of vector fields to tensor bundles

Geometriae Dedicata -     

Scheduling Vehicles for Refuse Collection

This paper reports an application of vehicle-scheduling algorithms in the collection of refuse. The problem differs from classical vehicle-scheduling applications in that the tipping site and the place where the vehicles are garaged are at different locations. Several algorithms are tested in terms of total route mileage and computational loads. An improvement over the manual method of the order of 8% was obtained using average figures for refuse volume over a period of time. The results appear to be more useful in obtaining a good solution when the main problem parameters change rather than in the day-to-day routeing of vehicles.     

Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum

Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying singlet and triplet electronic states of the antimony dioxide anion (SbO2-) employing a variety of ab initio methods. Both large-core and small-core relativistic effective core potentials were used for Sb in these calculations, together with valence basis sets of up to augmented correlation-consistent polarized-valence quintuple-zeta (aug-cc-pV5Z) quality. The ground electronic state of SbO2- is determined to be the X (1)A1 state, with the a (3)B1 state, calculated to be approximately 48 kcal mole(-1) (2.1 eV) higher in energy. Further calculations were performed on the X (2)A1, A (2)B2, and B (2)A2 states of SbO2 with the aim to simulating the photodetachment spectrum of SbO(2) (-). Potential energy functions (PEFs) of the X (1)A1 state of SbO2- and the X (2)A1, A (2)B2, and B (2)A2 states of SbO2 were computed at the complete-active-space self-consistent-field multireference internally contracted configuration interaction level with basis sets of augmented correlation-consistent polarized valence quadruple-zeta quality. Anharmonic vibrational wave functions obtained from these PEFs were used to compute Franck-Condon factors between the X (1)A1 state of SbO2- and the X (2)A1, A (2)B2, and B (2)A2 states of SbO2, which were then used to simulate the photodetachment spectrum of SbO2-, which is yet to be recorded experimentally.     

DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF3Br

Reaction enthalpies and barrier heights of the reactions CF3Br+H-->CF3+HBr {reaction (1)} and CF3CHFCF3+H-->CF3CFCF3+H2 {reaction (2)} have been calculated at the near state-of-the-art ab initio level, and also by employing the B3LYP, BH&HLYP, BB1K, MPW1K, MPWB1K and TPSS1KCIS functionals. In addition, the integrated molecular orbital+molecular orbital (IMOMO) method has been used to study reaction (2). The ab initio benchmark values of the reaction enthalpy (298 K) and barrier height (0 K) of reaction (2) are reported for the first time {-(0.7+/-0.7) and 13.3+/-0.5 kcal/mole respectively}. When density functional theory (DFT) results are compared with ab initio benchmarks for both reactions (1) and (2), the MPWB1K functional is found to have the best performance of the six functionals used. The IMOMO method with the RCCSD/aug-cc-pVTZ and/or RCCSD(T)/aug-cc-pVTZ levels, as the high levels of calculation on the model system, gives reaction enthalpies and barrier heights of reaction (2), which agree with ab initio benchmark values to within 1 kcal/mole. Computed key geometrical parameters and imaginary vibrational frequencies of the transition state structures of reactions (1) and (2) obtained at different levels of calculation are compared. The magnitudes of the computed imaginary vibrational frequencies of the transition states of both reactions considered are found to be very sensitive to the levels of calculation used to obtain them. The heat of formation (298 K) of CF3CFCF3 calculated at the near state-of-the-art level has a value of -(318+/-3) kcal/mole.     

Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library

The ChEMBL database was mined to efficiently assemble an ion channel-focused screening library. The compiled library consists of 3241 compounds representing 123 templates across nine ion channel categories. Compounds in the screening library are annotated with their respective ion channel category to facilitate back-tracing of prospective molecular targets from phenotypic screening results. The established workflow is adaptable to the construction of focused screening libraries for other therapeutic target classes with diverse recognition motifs.     

Di- and triblock siRNA-PEG copolymers: PEG density effect of polyelectrolyte complexes on cellular uptake and gene silencing efficiency

Di- and triblock siRNA/PEG copolymers were synthesized and complexed with cationic SLN for assessing their gene silencing efficiency as a function of PEG density. A sssiRNA and a sassiRNA were separately conjugated with PEG via a disulfide linkage. AB-type diblock and ABA-type triblock copolymers were successfully prepared by stoichiometric hybridization of sssiRNA-PEG conjugate with sassiRNA and sassiRNA-PEG conjugate, respectively. The resultant di- and triblock copolymers were characterized by means of GPC and gel electrophoresis. The serum stability of siRNA in the copolymers was enhanced as compared to that of naked siRNA. Using cationic SLN as a model carrier, the PEGylation density effect of the siRNA-PEG/SLN complexes on gene silencing and cellular uptake was analyzed.     

Thermoelectric properties of unoxidized graphene/Bi2Te2.7Se0.3 composites synthesized by exfoliation/re‐assembly method

Nanocomposites of n‐type thermoelectric Bi₂Te_2.7Se_0.3 (BTS) and unoxidized graphene (UG) were prepared from the exfoliated BTS and UG nanoplatelets. Polycrystalline BTS ingots were exfoliated into nanoscoll‐type crystals by chemical exfoliation, and were re‐assembled with UG nanoplatelets. The composites were chemically reduced by hydrazine hydrate and sintered by a spark‐plasma‐sintering method. The thermoelectric properties of the sintered composites were evaluated and exhibited decreased carrier concentration and increased thermal conductivity due to the embedded graphene. The peak ZT values for the UG/BTS‐US and UG/BTS‐EX composites were ～0.8 at the UG concentration of 0.05 wt%. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Gene silencing by siRNA microhydrogels via polymeric nanoscale condensation

The first attempt to prepare biologically active siRNA-based microhydrogels is reported. The self-assembled microhydrogels were fabricated using sense/antisense complementary hybridization between single-stranded linear and Y-shaped trimeric siRNAs. The siRNA microhydrogels were condensed using a popular cationic polymer such as LPEI to form compact, stable siRNA/polymeric nanoparticles that exhibited superb cellular uptake efficiency and gene silencing activity.