Properties of Erythritol Tetranitrate from Molecular Dynamics Simulation.

The nonpolarizable force field for alkyl nitrates developed by Borodin et al. [J. Phys. Chem. B, 2008, 112, 734-742] has been employed to calculate selected properties of crystalline and liquid erythritol tetranitrate (ETN). The set of partial charges proposed by Borodin for pentaerythritol tetranitrate (PETN) was used except for a small correction to the H atom charges to ensure charge neutrality owing to the absence of the neopentyl carbon in ETN. The force field was used to compute the isothermal compression curve, lattice parameters, heat capacity, thermal expansivity, single crystal elastic constants, and Gruneisen parameters of crystalline ETN. The density- and temperature-dependent viscosities of liquid ETN are also reported. We anticipate that these data will be of some utility to the development of equations of state and thermomechanical models for ETN.

Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations.

Drop-weight impact tests are used routinely to characterize the handling safety of explosives. Numerous studies have sought to connect various physical and chemical properties of the energetic molecules and materials to their measured impact sensitivities. Wenograd in the early 1960s demonstrated that there is a strong dependency of the drop-heights on the critical temperatures required for explosives to undergo prompt reactions. Reactive quantum molecular dynamics simulations with the lanl31 density functional tight binding model have been used to compute the delay time before the thermal explosion of the secondary explosives erythritol tetranitrate (ETN), pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX), trinitrotolune (TNT), and 3,3'-diamino-4,4'-azoxyfurazan (DAAF) as a function of the initial temperature and pressure. The delay time to explosion data are consistent with Arrhenius chemical kinetics, which is expected for thermally activated processes in materials and in accord with experimental measurements. The critical temperatures required for the materials to undergo prompt explosions display the same dependence on drop height as was observed by Wenograd. Hence, quantum-based reactive molecular dynamics simulations are potentially a tool for ranking the drop-weight impact sensitivity and handling safety of explosives.

Interannual variability in solar ultraviolet irradiance over decadal time scales at latitude 55 degrees south.

Ground-based measurements of solar UV spectral irradiance made from Ushuaia, Argentina at latitude 55 degrees S reveal a large degree of variability among corresponding months of different years over the period from September 1990 through April 1998. The magnitude and wavelength dependence of year-to-year changes in monthly spectral UV-B irradiation are consistent with expectations based on the behavior of column ozone and cloudiness. When combined with satellite measurements of column ozone, a regression model fit to the ground-based data set allows estimates of monthly UV-B irradiation over a time frame of two decades, 1978-1998, during several months of the year. Results show a general increase in ground-level irradiation at 305.0 nm from the end of the 1970s to the early 1990s during calendar months from September through December. This is followed by generally smaller irradiances through the middle to late 1990s for all months except November, where the increase continues through the end of the data record. The long-term variability in monthly irradiation over the time period studied is more complicated than can be described by a simple linear trend.