Fifteenth International Symposium on Biological and Environmental Reference Materials (BERM-15)

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The effect of time step,thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond,graphene, and carbon nanotube

As the sophistication of reactive force fields for molecular modeling continues to increase, their use and applicability has also expanded, sometimes beyond the scope of their original development. Reax Force Field (ReaxFF), for example, was originally developed to model chemical reactions, but is a promising candidate for modeling fracture because of its ability to treat covalent bond cleavage. Performing reliable simulations of a complex process like fracture, however, requires an understanding of the effects that various modeling parameters have on the behavior of the system. This work assesses the effects of time step size, thermostat algorithm and coupling coefficient, and strain rate on the fracture behavior of three carbon‐based materials: graphene, diamond, and a carbon nanotube. It is determined that the simulated stress‐strain behavior is relatively independent of the thermostat algorithm, so long as coupling coefficients are kept above a certain threshold. Likewise, the stress‐strain response of the materials was also independent of the strain rate, if it is kept below a maximum strain rate. Finally, the mechanical properties of the materials predicted by the Chenoweth C/H/O parameterization for ReaxFF are compared with literature values. Some deficiencies in the Chenoweth C/H/O parameterization for predicting mechanical properties of carbon materials are observed. © 2015 Wiley Periodicals, Inc.     

Leakage current study of Si1−xCx embedded source/drain junctions

This work investigates the impact of various processing parameters on the leakage current of in situ P-doped Si_1−xC_x embedded source/drain (S/D) junctions, i.e., the carbon content x (%) and the thermal budget used either before or after the selective epitaxial deposition. It is shown that while the area leakage current density, generated by defects in the depletion region is not affected by the epitaxial process or the strain in the substrate, the perimeter leakage current density (J_P) increases with x. From the stronger reverse bias dependence of J_P, it is derived that a higher electric field exists along the junction periphery. This is confirmed by capacitance-voltage (C-V) measurements, demonstrating a higher p-well B doping density for increasing x. It is believed that this originates from the strain dependence of the B diffusivity in the p-well region. No evidence of electrically active extended defect formation was found, so it is expected that the off-state current of embedded Si_1−xC_x S/D nMOSFETs will not be adversely affected by the selective epitaxial deposition.     

Net Charge Fluctuation and String Fragmentation

We present the simulation results of the net charge fluctuation in Au Au collisions at √Snn=130 GeV from a dynamic model, JPCIAE, and its revisions. The simulations are done for the quark-gluon matter, the directly produced pions, the pion matter, and the hadron matter. The simulated net charge fluctuation of the quark-gluon matter is close to the thermal model prediction for the quark-gluon gas. However, the discrepancy exists comparing the simulated net charge fluctuation for directly produced pions and the pion matter with the thermal model prediction for pion gas and the resonance pion gas, respectively. The net charge fluctuation of hadron matter from default JPCIAE simulations is nearly 3.5 times larger than quark-gluon matter. A discussion is given for the net charge fluctuation as an evidence of QGP phase transition.     

Measurement of elastin hydrolysis by reverse-phase HPLC with on-line post-colum derivatization

Summary Excessive breakdown of elastin, a structural protein, may be related to aortic disease and emphysema. Since L-valyl-L-proline occurs in high concentrations in elastin, a rapid and sensitive method using HPLC with post-column on-line derivatization was used to measure the dipeptide from swine aortic tissue, and the amount of elastin present was determined. Elastin was extracted by alkaline hydrolysis. After neutralization and filtration, the sample was injected onto a ODS-2 gel column, and the dipeptide was eluted by a linear gradient of 0 to 10% of 1-propanol in 50 mM heptafluorobutyrate, pH 3, at a flow rate of 1 ml/min. The eluent was reacted with fluorescamine at pH 8.6, and fluorescence was detected at an excitation wavelength of 395 nm and a 455 nm cutoff emission filter.Presented at the 17th International Symposium on Chromatography, September 25–30, 1988, Vienna, Austria.     

Correlations of peaks of Gaussian random fields

The high peaks of a Gaussian random field are studied. Asymptotic expansions, appropriate for high peak thresholds and large spatial separations, are developed for theN-point correlation functions of the number density of high peaks, in terms of the two-point correlation of the underlying Gaussian field. Similar expressions are derived for the correlations of points, not necessarily the positions of peaks, where the field exceeds a high threshold.Work supported in part by U.S. Department of Energy under contract DEAC03-81-ER40050.KFAS Graduate FellowAlfred P. Sloan Foundation Fellow and supported in part by U.S. Department of Energy Outstanding Junior Investigator Program under contract No. DE-FG03-84 ER40172     

Locally quasiconvex small-cancellation groups

In this article we prove several results about the local quasiconvexity behavior of small-cancellation groups. In addition to strengthening our previously obtained positive results, we also describe several families of negative examples. Also, as the strength of the assumed small-cancellation conditions increases, the gap between our positive results and our counterexamples narrows. Finally, as an additional application of these techniques, we include similar results and counterexamples for Coxeter groups.