Accurate and efficient non-adiabatic quantum molecular dynamics approach for laser-matter interactions

A non-adiabatic quantum molecular dynamics approach for treating the interaction of matter with intense, short-duration laser pulses is developed. This approach, which is parallelized to run on massively-parallel supercomputers, is shown to be both accurate and efficient. Illustrative results are presented for harmonic generation occurring in diatomic molecules using linearly polarized laser pulses.

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

The generalized Langevin equation (GLE) has been recently suggested to simulate the time evolution of classical solid and molecular systems when considering general nonequilibrium processes. In this approach, a part of the whole system (an open system), which interacts and exchanges energy with its dissipative environment, is studied. Because the GLE is derived by projecting out exactly the harmonic environment, the coupling to it is realistic, while the equations of motion are non-Markovian. Although the GLE formalism has already found promising applications, e. g., in nanotribology and as a powerful thermostat for equilibration in classical molecular dynamics simulations, efficient algorithms to solve the GLE for realistic memory kernels are highly nontrivial, especially if the memory kernels decay nonexponentially. This is due to the fact that one has to generate a colored noise and take account of the memory effects in a consistent manner. In this paper, we present a simple, yet efficient, algorithm for solving the GLE for practical memory kernels and we demonstrate its capability for the exactly solvable case of a harmonic oscillator coupled to a Debye bath.

Efficient quantum computation using coherent states

We study universal quantum computation using optical coherent states. A teleportation scheme for a coherent-state qubit is developed and applied to gate operations. This scheme is shown to be robust to detection inefficiency.

Efficient grid treatment of the ionization dynamics of laser-driven H-2(+)

We implement a parallel, time-dependent hybrid finite-difference Lagrange mesh code to model the electron dynamics of the fixed-nuclei hydrogen molecular ion subjected to intense ultrashort laser Pulses, Ionization rates are calculated and compared with results from a previous finite-difference approach and also with published Floquet results. The sensitivity of the results to the gauge describing the electron-field interaction is studied. Visualizations of the evolving wave packets are also presented in which the formation of a stable bound-state resonance is observed.

Molecular Hydrogen Emission from Protoplanetary Disks: Effects of X-ray Irradiation and Dust Evolution

Detailed models for the density and temperature profiles of gas and dust in protoplanetary disks are constructed by taking into account X-ray and UV irradiation from a central T Tauri star, as well as dust size growth and settling toward the disk midplane. The spatial and size distributions of dust grains are numerically computed by solving the coagulation equation for settling dust particles, with the result that the mass and total surface area of dust grains per unit volume of the gas in the disks are very small, except at the midplane. The H2 level populations and line emission are calculated using the derived physical structure of the disks. X-ray irradiation is the dominant heating source of the gas in the inner disk and in the surface layer, while the UV heating dominates otherwise. If the central star has strong X-ray and weak UV radiation, the H2 level populations are controlled by X-ray pumping, and the X-rayinduced transition lines could be observable. If the UV irradiation is strong, the level populations are controlled by thermal collisions or UV pumping, depending on the dust properties. As the dust particles evolve in the disks, the gas temperature at the disk surface drops because the grain photoelectric heating becomes less efficient. This makes the level populations change from LTE to non-LTE distributions, which results in changes to the line ratios. Our results suggest that dust evolution in protoplanetary disks could be observable through the H2 line ratios. The emission lines are strong from disks irradiated by strong UV and X-rays and possessing small dust grains; such disks will be good targets in which to observe H2 emission.

An efficient method of radiation attenuation through aircraft cooling vents

Some critical avionic systems require cooling air via vents on the side of the aircraft, thus creating leakage points for high-intensity electromagnetic radiation. This paper presents a novel application of high-intensity radiated field (HIRF) shielding using a rectangular waveguide array, while maintaining cooling airflow requirements. Signal attenuation versus frequency and depth of the array has been calculated using closed-form equations. The simulation and measurement results are in good agreement with the calculated values. (C) 2004 Wiley Periodicals, Inc.

Design flow for efficient FPGA reconfiguration

In Run Time Reconfiguration (RTR) systems, the amount of reconfiguration is considerable when compared to the circuit changes implemented. This is because reconfiguration is not considered as part of the design flow. This paper presents a method for reconfigurable circuit design by modeling the underlying FPGA reconfigurable circuitry and taking it into consideration in the system design. This is demonstrated for an image processing example on the Xilinx Virtex FPGA.

Computationally efficient sequential learning algorithms for direct link resource-allocating networks

Computionally efficient sequential learning algorithms are developed for direct-link resource-allocating networks (DRANs). These are achieved by decomposing existing recursive training algorithms on a layer by layer and neuron by neuron basis. This allows network weights to be updated in an efficient parallel manner and facilitates the implementation of minimal update extensions that yield a significant reduction in computation load per iteration compared to existing sequential learning methods employed in resource-allocation network (RAN) and minimal RAN (MRAN) approaches. The new algorithms, which also incorporate a pruning strategy to control network growth, are evaluated on three different system identification benchmark problems and shown to outperform existing methods both in terms of training error convergence and computational efficiency. (c) 2005 Elsevier B.V. All rights reserved.

Chitosan nanoparticle as protein delivery carrier - Systematic examination of fabrication conditions for efficient loading and release

Chitosan nanoparticles fabricated via different preparation protocols have been in recent years widely studied as carriers for therapeutic proteins and genes with varying degree of effectiveness and drawbacks. This work seeks to further explore the polyionic coacervation fabrication process, and associated processing conditions under which protein encapsulation and subsequent release can be systematically and predictably manipulated so as to obtain desired effectiveness. BSA was used as a model protein which was encapsulated by either incorporation or incubation method, using the polyanion tripolyphosphate (TPP) as the coacervation crosslink agent to form chitosan-BSA-TPP nanoparticles. The BSA-loaded chitosan-TPP nanoparticles were characterized for particle size, morphology, zeta potential, BSA encapsulation efficiency, and subsequent release kinetics, which were found predominantly dependent on the factors of chitosan molecular weight, chitosan concentration, BSA loading concentration, and chitosan/TPP mass ratio. The BSA loaded nanoparticles prepared under varying conditions were in the size range of 200-580 nm, and exhibit a high positive zeta potential. Detailed sequential time frame TEM imaging of morphological change of the BSA loaded particles showed a swelling and particle degradation process. Initial burst released due to surface protein desorption and diffusion from sublayers did not relate directly to change of particle size and shape, which was eminently apparent only after 6 h. It is also notable that later stage particle degradation and disintegration did not yield a substantial follow-on release, as the remaining protein molecules, with adaptable 3-D conformation, could be tightly bound and entangled with the cationic chitosan chains. In general, this study demonstrated that the polyionic coacervation process for fabricating protein loaded chitosan nanoparticles offers simple preparation conditions and a clear processing window for manipulation of physiochemical properties of the nanoparticles (e.g., size and surface charge), which can be conditioned to exert control over protein encapsulation efficiency and subsequent release profile. The weakness of the chitosan nanoparticle system lies typically with difficulties in controlling initial burst effect in releasing large quantities of protein molecules. (C) 2007 Elsevier B.V. All rights reserved.

Pathways to state-selective control of vibrational wavepackets in the deuterium molecular ion

The capability of intense ultrashort laser pulses to initiate, control and image vibrational wavepacket dynamics in the deuterium molecular ion has been simulated with a view to inform and direct future femtosecond pump-control-probe experiments. The intense-field coherent control of the vibrational superposition has been studied as a function of pulse intensity and delay time, to provide an indication of key constraints for experimental studies. For selected cases of the control mechanism, probing of the subsequent vibrational wavepacket dynamics has been simulated via the photodissociation (PD) channel. Such PD probing is shown to elucidate the modified wavepacket dynamics where the position of the quantum revival is sensitive to the control process. Through Fourier transform analysis the PD yield is also shown to provide a characterisation of the vibrational distribution. It has been shown that a simple 'critical R cut-off' approximation can be used to reproduce the effect of a probe pulse interaction, providing a convenient and efficient alternative to intensive computer simulations of the PD mechanism in the deuterium molecular ion.

Efficient differentiation into skin cells of bone marrow cells recovered in a pellet after density gradient fractionation

We had previously demonstrated the participation of whole bone marrow cells from adult mice in the reconstitution of skin, including the epidermis and hair follicles. To get an insight into cell populations that give rise to the epithelial components of the reconstituted skin, we fractionated bone marrow cells derived from green fluorescent protein-transgenic mice by density gradient. Unexpectedly, we found that a substantial amount of mononucleated cells (approximately 30%) was recovered in the pellet fraction and that the cells in the pellet fraction preferentially differentiated into epithelial components of skin, rather than the cells in the mononuclear cell fraction. The pellet fraction contained more CD45-negative (thus uncommitted to the hematopoietic cell lineage) cells than the mononuclear cell fraction. These results indicate that density gradient fractionation results in significant loss of specific progenitor cells into the usually discarded pellet fraction.