Doppler-free two-photon spectrum of the 000 band of the Ã1B1←X1A1 transition in difluorodiazirine, F2CN2

The Doppler-free two-photon excitation spectrum of the vibrationless Ã1B1←Image 1A1 transition of difluorodiazirine (F2CN2) has been recorded with a resolution of 15 MHz using a cw single-mode dye laser coupled to an external concentric resonator. The asymmetric rotor spectrum has been analysed and more than 350 lines randomly selected from all five branches were assigned in order to fit the ground- and excited-state rotational and quartic centrifugal distortion constants. From the rotational constants the rNN and rFF distances in the ground Image 1A1 and excited Ã1B1 state were determined. The geometry change upon excitation is found to be ΔrNN = 3.89(2) pm and ΔrFF = −4.09(2) pm. No perturbation in the rotational structure of the 000 band has been found. This points to a small singlet-triplet coupling matrix element in the small molecule limit

THRESHOLD STUDIES ON TNT, COMPOSITION B, C-4, AND ANFO EXPLOSIVES USING THE STEVEN IMPACT TEST

Steven Impact Tests were performed at low velocity on the explosives TNT (trinitrotolulene), Composition B (63% RDX, 36% TNT, and 1% wax by weight), C-4 (91% RDX, 5.3% Di (2-ethylhexyl) sebacate, 2.1% Polyisobutylene, and 1.6% motor oil by weight) and ANFO (94% ammonium Nitrate with 6% Fuel Oil) in attempts to obtain a threshold for reaction. A 76 mm helium driven gas gun was used to accelerate the Steven Test projectiles up to approximately 200 m/s in attempts to react (ignite) the explosive samples. Blast overpressure gauges, acoustic microphones, standard video and high-speed photography were used to characterize the level of any high explosive reaction violence. No bulk reactions were observed in the TNT, Composition B, C-4 or ANFO explosive samples impacted up to velocities in the range of 190-200 m/s. This work will outline the experimental details and discuss the lack of reaction when compared to the reaction thresholds of other common explosives. These results will also be compared to that of the Susan Test and reaction thresholds observed in the common small-scale safety tests such as the drop hammer and friction tests in hopes of drawing a correlation

Virtual PCR

The polymerase chain reaction (PCR) stands among the keystone technologies for analysis of biological sequence data. PCR is used to amplify DNA, to generate many copies from as little as a single template. This is essential, for example, in processing forensic DNA samples, pathogen detection in clinical or biothreat surveillance applications, and medical genotyping for diagnosis and treatment of disease. It is used in virtually every laboratory doing molecular, cellular, genetic, ecologic, forensic, or medical research. Despite its ubiquity, we lack the precise predictive capability that would enable detailed optimization of PCR reaction dynamics. In this LDRD, we proposed to develop Virtual PCR (VPCR) software, a computational method to model the kinetic, thermodynamic, and biological processes of PCR reactions. Given a successful completion, these tools will allow us to predict both the sequences and concentrations of all species that are amplified during PCR. The ability to answer the following questions will allow us both to optimize the PCR process and interpret the PCR results: What products are amplified when sequence mixtures are present, containing multiple, closely related targets and multiplexed primers, which may hybridize with sequence mismatches? What are the effects of time, temperature, and DNA concentrations on the concentrations of products? A better understanding of these issues will improve the design and interpretation of PCR reactions. The status of the VPCR project after 1.5 years of funding is consistent with the goals of the overall project which was scoped for 3 years of funding. At half way through the projected timeline of the project we have an early beta version of the VPCR code. We have begun investigating means to improve the robustness of the code, performed preliminary experiments to test the code and begun drafting manuscripts for publication. Although an experimental protocol for testing the code was developed, the preliminary experiments were tainted by contaminated products received from the manufacturer. Much knowledge has been gained in the development of the code thus far, but without final debugging, increasing its robustness and verifying it against experimental results, the papers which we have drafted to share our findings still require the final data necessary for publication. The following sections summarize our final progress on VPCR as it stands after 1.5 years of effort on an ambitious project scoped for a 3 year period. We have additional details of the methods than are provided here, but would like to have legal protection in place before releasing them. The result of this project, a suite of programs that predict PCR products as a function of reaction conditions and sequences, will be used to address outstanding questions in pathogen detection and forensics at LLNL. VPCR should enable scientists to optimize PCR protocols in terms of time, temperature, ion concentration, and primer sequences and concentrations, and to estimate products and error rates in advance of performing experiments. Our proposed capabilities are well ahead of all currently available technologies, which do not model non-equilibrium kinetics, polymerase extension, or predict multiple or undesired PCR products. We are currently seeking DHS funding to complete the project, at which time licensing opportunities will be explored, an updated patent application will be prepared, and a publication will be submitted. A provisional and a full patent application have already been filed (1)

SHOCK INITIATION OF COMPOSITION B AND C-4 EXPLOSIVES; EXPERIMENTS AND MODELING

Shock initiation experiments on the explosives Composition B and C-4 were performed to obtain in-situ pressure gauge data for the purpose of providing the Ignition and Growth reactive flow model with proper modeling parameters. A 100 mm diameter propellant driven gas gun was utilized to initiate the explosive charges containing manganin piezoresistive pressure gauge packages embedded in the explosive sample. Experimental data provided new information on the shock velocity--particle velocity relationship for each of the investigated material in their respective pressure range. The run-distance-to-detonation points on the Pop-plot for these experiments showed agreement with previously published data, and Ignition and Growth modeling calculations resulted in a good fit to the experimental data. Identical ignition and growth reaction rate parameters were used for C-4 and Composition B, and the Composition B model also included a third reaction rate to simulate the completion of reaction by the TNT component. This model can be applied to shock initiation scenarios that have not or cannot be tested experimentally with a high level of confidence in its predictions