Molecular dynamics simulations of shock waves in oriented nitromethane single crystals: plane-specific effects

Molecular dynamics simulations of supported shock waves (shock pressure P(s) ～ 15 GPa) propagating along the [110], [011], [101], and [111] directions in crystalline nitromethane initially at T = 200 K were performed using the nonreactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 104, 8406 (2000)]. These simulations, combined with those from a preceding study of shocks propagating along [100], [010], and [001] directions in nitromethane for similar conditions of temperature and shock pressure [L. He, T. D. Sewell, and D. L. Thompson, J. Chem. Phys. 134, 124506 (2011)], have been used to study the post-shock relaxation phenomena. Shocks along [010] and [101] lead to a crystal-crystal structure transformation. Shocks propagating along [011], [110], [111], [100], and [001] exhibit plane-specific disordering, which was characterized by calculating as functions of time the 1D mean square displacement (MSD), 2D radial distribution function (RDF), and 2D orientation order parameter P(2)(θ) in orthogonal planes mutually perpendicular to the shock plane; and by calculating as functions of distance behind the shock front the Cartesian components of intermolecular, intramolecular, and total kinetic energies. The 2D RDF results show that the structural disordering for shocks along [100], [110], and [111] is strongly plane-specific; whereas for shocks along [001] and [011], the loss of crystal structural order is almost equivalent in the orthogonal planes perpendicular to the shock plane. Based on the entire set of simulations, there is a trend for the most extensive disordering to occur in the (010) and (110) planes, less extensive disordering to occur in the (100) plane, and essentially no disordering to occur in the (001) plane. The 2D P(2)(θ) and 1D MSD profiles show, respectively, that the orientational and translational disordering is plane-specific, which results in the plane-specific structural disordering observed in the 2D RDF. By contrast, the kinetic energy partitioning and redistribution do not exhibit plane specificity, as shown by the similarity of spatial profiles of the Cartesian components of the intermolecular, intramolecular, and total kinetic energies in orthogonal planes perpendicular to the shock plane.     

An application of the branch,bound, and remember algorithm to a new simple assembly line balancing dataset

The simple assembly line balancing problem (SALBP) is a well-studied NP-complete problem for which a new problem database of generated instances was published in 2013. This paper describes the application of a branch, bound, and remember (BB&R) algorithm using the cyclic best-first search strategy to this new database to produce provably exact solutions for 86% of the unsolved problems in this database. A new backtracking rule to save memory is employed to allow the BB&R algorithm to solve many of the largest problems in the database.     

Reduction of Secondary Alkyl Bromides by Palladium Catalysts Containing Chelating Diphosphine Ligands

Secondary alkyl bromides were reduced by diisobutylaluminum hydride and ethylmagnesium chloride in the presence of catalysts derived from chelating diphosphine complexes of palladium. Traditional palladium(0) diphosphine complexes generated by other means were not viable catalysts for the reaction in the absence of diisobutylaluminum hydride and ethylmagnesium chloride. Deuterium labeling experiments indicate that the reaction does not take place via halogen metal exchange.     

Laboratory, ground-based, and airborne tunable diode laser systems: performance characteristics and applications in atmospheric studies

2 O) used as the target gas. One method utilizes the Allan variance. When our present aircraft system is operated in the laboratory, the Allan variance indicates a CH₂O detection limit of 0.031 ppbv for integration times of 25 s. This sensitivity corresponds to a minimum detectable absorbance of 1.0×10^-6, and this is within a factor of two of that reported by Werle et al. who used high-frequency modulation spectroscopy. The present instrument utilizes conventional low-frequency (2f=100 kHz) wavelength modulation. Instrument performance, obtained from replicate measurements of CH₂O standards acquired over time periods as long as 1.5 hours, on average resulted in a factor of two poorer precision than indicated by the Allan variance. Since replicate measurements precisely simulate the acquisition procedures employed, including the acquisition of sample and background spectra, they present a more meaningful measure of instrument performance. Preliminary evidence suggests that slow drifts in the laser wavelength control during acquisition of replicate measurements may play an important role in the above disparity. The resultant laser wavelength correction voltage, which is applied to counter such drifts, may also be a factor in this disparity. A limited number of replicate measurements with minimal drift in the laser wavelength yield much closer agreement between replicate and Allan variance precisions. Received: 19 March 1998/Revised version: 2 June 1998