Explosive chemistry: Simulating the chemistry of energetic materials at extreme conditions

In this article, we review recent atomistic computational techniques to study the electronic structure aspects and chemistry of energetic materials at high-pressure and/or high temperature. While several mechanisms have been proposed for the initial events of energetic materials at high-pressure, we explore the validity of a proposed shear-induced local metallization via molecular bond bending in the insensitive explosive TATB. We study the effect of high-stress (both uniform and uniaxial) on the electronic energy band-gap and the first chemical event of a prototypical energetic material, that of nitromethane. We also determine chemical reactions rate laws and decomposition mechanisms from a quantum-based molecular dynamics simulation of HMX, a widely used explosive material, at conditions of high density and temperature similar to that encounter under detonation. Finally, we review a new multi-scale computational tool recently developed to model the shock-induced chemistry of energetic materials at the atomistic level, and report its applicability to shocked solid nitromethane. This revised version was published online in June 2006 with corrections to the Cover Date.     

Design principles underlying circadian clocks.

A fundamental problem for regulatory networks is to understand the relation between form and function: to uncover the underlying design principles of the network. Circadian clocks present a particularly interesting instance, as recent work has shown that they have complex structures involving multiple interconnected feedback loops with both positive and negative feedback. While several authors have speculated on the reasons for this, a convincing explanation is still lacking.We analyse both the flexibility of clock networks and the relationships between various desirable properties such as robust entrainment, temperature compensation, and stability to environmental variations and parameter fluctuations. We use this to argue that the complexity provides the flexibility necessary to simultaneously attain multiple key properties of circadian clocks. As part of our analysis we show how to quantify the key evolutionary aims using infinitesimal response curves, a tool that we believe will be of general utility in the analysis of regulatory networks. Our results suggest that regulatory and signalling networks might be much less flexible and of lower dimension than their apparent complexity would suggest.     

Evanescently coupled photodiodes integrating a double-stage taper for 40-Gb/s applications-compared performance with side-illuminated photodiodes

The design, fabrication, and performance of double-stage taper photodiodes (DSTPs) are reported. The objective of this work is to develop devices compatible with 40-Gb/s applications. Such devices require high efficiency, ultrawide band, high optical power handling capability, and compatibility with low-cost module fabrication. The integration of mode size converters improves both the coupling efficiency and the responsivity with a large fiber mode diameter. Responsivity of 0.6 A/W and 0.45 A/W are achieved with a 6-/spl mu/m fiber mode diameter and cleaved fiber, respectively, providing relaxed alignment tolerances (/spl plusmn/1.6 /spl mu/m and /spl plusmn/2 /spl mu/m, respectively), compatible with cost-effective packaging techniques. DSTPs also offer a wide bandwidth greater than 40 GHz and transverse-electric/transverse-magnetic polarization dependence lower than 0.2 dB. Furthermore, a DSTP saturation current as high as 11 mA results in optical power handling greater than +10 dBm and a high output voltage of 0.8 V. These capabilities allow the photodiode to drive the decision circuit without the need of a broad-band electrical amplifier. The DSTP devices presented here demonstrate higher responsivities with large fiber mode diameter and better optical power handling capabilities and are compared with classical side-illuminated photodiodes.     

The measurement of solar array discharges in a simulated spaceenvironment

A spacecraft in a plasma builds up charge on all the dielectric surfaces and interfaces. Once the net charge exceeds the dielectric breakdown of the material, a discharge occurs. One of the more susceptible pieces of equipment is the antenna/receiver system. The radiated E-field may be strong enough to create an ambiguous signal which may be misinterpreted by the system electronics and cause a system malfunction. A technique is developed to monitor the radiated E-field of materials discharging in an electron environment, using vacuum chambers for measuring the material discharges which are made of highly reflective materials. These chambers affect the radiated E-field due to multiple reflections from the walls. The technique developed defines a method for correcting the effects caused by the measurement facilities. The methodology is: monitor the radiated E-field with a broadband dipole antenna, and digitize the radiated signal as a function of time. Determine the frequency response of the radiated E-field using an FFT algorithm. Measure the transmission and reflection characteristics of the two-port network inside the measurement chamber, and determine the impedance network from the measured E-parameters across the frequency band of interest. Transform the measured E-field frequency response through the impedance network to obtain the frequency response of the actual radiated discharge current. Find the inverse FFT of this response to obtain the actual radiated discharge current response. This technique aids in the prediction of the E-field coupling into receive antennas on-board actual satellites     

Near-field corrections to site attenuation

The theoretical model used for calculating normalized site attenuation for broadband antennas in ANSI C63.4-1992 and for antenna calibration in ANSI C63.5-1988 includes only the radiation terms in the electric field. The omission of the near field terms leads to errors of as much as 2.0 dB at 30 MHz for horizontally polarized antennas separated by 3 m. Corrected values of normalized site attenuation and E _D^max are presented for the 30-300 MHz frequency range     

Microscopic simulation of electronic noise in semiconductormaterials and devices

We present a microscopic interpretation of electronic noise in semiconductor materials and two-terminal devices. The theory is based on Monte Carlo simulations of the carrier motion self-consistently coupled with a Poisson solver. Current and voltage noise operations are applied and their respective representations discussed. As application we consider the cases of homogeneous materials, resistors, n⁺nn ⁺ structures, and Schottky-barrier diodes. Phenomena associated with coupling between fluctuations in carrier velocity and self-consistent electric field are quantitatively investigated for the first time. At increasing applied fields hot-carrier effects are found to be of relevant importance in all the cases considered here. As a general result, noise spectroscopy is found to be a source of valuable information to investigate and characterize transport properties of semiconductor materials and devices     

A base-band NDS electrode configuration for HACT devices

Heterostructure Acoustic Charge Transport (HACT) devices have been fabricated with a new nondestructive sense (NDS) electrode structure that provides for the recovery of base-band signals without the use of an integrating capacitor. This electrode structure provides an output signal comprising an RF carrier at the SAW frequency, amplitude modulated by the sampled input signal which has been delayed by a period proportional to the output electrodes distance from the input diode. The output of the NDS electrode structure is subsequently demodulated to provide the base-band signal     

Viral dynamics of primary viremia and antiretroviral therapy in simian immunodeficiency virus infection

Mathematical modeling of viral replication dynamics, based on sequential measurements of levels of virion-associated RNA in plasma during antiretroviral treatment, has led to fundamental new insights into human immunodeficiency virus type 1 pathogenesis. We took advantage of the simian immunodeficiency virus (SIV)-infected macaque model to perform detailed measurements and mathematical modeling during primary infection and during treatment of established infection with the antiretroviral drug (R)-9-(2-phosphonylmethoxypropyl)adenine (PMPA). The calculated clearance half-life for productively infected cells during resolution of the peak viremia of primary infection was on the order of 1 day, with slightly shorter clearance half-lives calculated during PMPA treatment. Viral reproduction rates upon discontinuation of PMPA treatment after 2 weeks were approximately twofold greater than those obtained just prior to initiation of treatment in the same animals, likely reflecting accumulation of susceptible target cells during treatment. The basic reproductive ratio (R0) for the spread of SIV infection in vivo, which represents the number of productively infected cells derived from each productively infected cell at the beginning of infection, was also estimated. This parameter quantifies the extent to which antiviral therapy or vaccination must limit the initial spread of virus to prevent establishment of chronic disseminated infection. The results thus provide an important guide for efforts to develop vaccines against SIV and, by extension, human immunodeficiency virus.