Protein microtubules (MTs) 25 nm in diameter and tens of micrometers long have been used as templates for the biomimetic mineralization of FeOOH. Exposure of MTs to anaerobic aqueous solutions of Fe{sup 2+} buffered to neutral pH followed by aerial oxidation leads to the formation of iron oxide coated MTs. The iron oxide layer was found to grow via a two-step process: initially formed 10-30 nm thick coatings were found to be amorphous in structure and comprised of several iron-containing species. Further growth resulted in MTs coated with highly crystalline layers of lepidocrocite with a controllable thickness of up to 125 nm. On the micrometer size scale, these coated MTs were observed to form large, irregular bundles containing hundreds of individually coated MTs. Iron oxide grew selectively on the MT surface, a result of the highly charged MT surface that provided an interface favorable for iron oxide nucleation. This result illustrates that MTs can be used as scaffolds for the in-situ production of high-aspect-ratio inorganic nanowires.
Currently, the Egyptian Atomic Energy Authority is designing a shallow-land disposal facility for low-level radioactive waste. To insure containment and prevent migration of radionuclides from the site, the use of a reactive backfill material is being considered. One material under consideration is hydroxyapatite, Ca{sub 10}(PO{sub 4}){sub 6}(OH){sub 2}, which has a high affinity for the sorption of many radionuclides. Hydroxyapatite has many properties that make it an ideal material for use as a backfill including low water solubility (K{sub sp} > 10{sup -40}), high stability under reducing and oxidizing conditions over a wide temperature range, availability, and low cost. However, there is often considerable variation in the properties of apatites depending on source and method of preparation. In this work, we characterized and compared a synthetic hydroxyapatite with hydroxyapatites prepared from cattle bone calcined at 500 C, 700 C, 900 C and 1100 C. The analysis indicated the synthetic hydroxyapatite was similar in morphology to 500 C prepared cattle hydroxyapatite. With increasing calcination temperature the crystallinity and crystal size of the hydroxyapatites increased and the BET surface area and carbonate concentration decreased. Batch sorption experiments were performed to determine the effectiveness of each material to sorb uranium. Sorption of U was strong regardless of apatite type indicating all apatite materials evaluated. Sixty day desorption experiments indicated desorption of uranium for each hydroxyapatite was negligible.
The maximum contact map overlap (MAX-CMO) between a pair of protein structures can be used as a measure of protein similarity. It is a purely topological measure and does not depend on the sequence of the pairs involved in the comparison. More importantly, the MAX-CMO present a very favorable mathematical structure which allows the formulation of integer, linear and Lagrangian models that can be used to obtain guarantees of optimality. It is not the intention of this paper to discuss the mathematical properties of MAX-CMO in detail as this has been dealt elsewhere. In this paper we compare three algorithms that can be used to obtain maximum contact map overlaps between protein structures. We will point to the weaknesses and strengths of each one. It is our hope that this paper will encourage researchers to develop new and improve methods for protein comparison based on MAX-CMO.
We consider the convergence properties of a non-elitist self-adaptive evolutionary strategy (ES) on multi-dimensional problems. In particular, we apply our recent convergence theory for a discretized (1,{lambda})-ES to design a related (1,{lambda})-ES that converges on a class of seperable, unimodal multi-dimensional problems. The distinguishing feature of self-adaptive evolutionary algorithms (EAs) is that the control parameters (like mutation step lengths) are evolved by the evolutionary algorithm. Thus the control parameters are adapted in an implicit manner that relies on the evolutionary dynamics to ensure that more effective control parameters are propagated during the search. Self-adaptation is a central feature of EAs like evolutionary stategies (ES) and evolutionary programming (EP), which are applied to continuous design spaces. Rudolph summarizes theoretical results concerning self-adaptive EAs and notes that the theoretical underpinnings for these methods are essentially unexplored. In particular, convergence theories that ensure convergence to a limit point on continuous spaces have only been developed by Rudolph, Hart, DeLaurentis and Ferguson, and Auger et al. In this paper, we illustrate how our analysis of a (1,{lambda})-ES for one-dimensional unimodal functions can be used to ensure convergence of a related ES on multidimensional functions. This (1,{lambda})-ES randomly selects a search dimension in each iteration, along which points generated. For a general class of separable functions, our analysis shows that the ES searches along each dimension independently, and thus this ES converges to the (global) minimum.
Blastwalls are often assumed to be the answer for facility protection from malevolent explosive assault, particularly from large vehicle bombs (LVB's). The assumption is made that the blastwall, if it is built strong enough to survive, will provide substantial protection to facilities and people on the side opposite the LVB. This paper will demonstrate through computer simulations and experimental data the behavior of explosively induced air blasts during interaction with blastwalls. It will be shown that air blasts can effectively wrap around and over blastwalls. Significant pressure reduction can be expected on the downstream side of the blastwall but substantial pressure will continue to propagate. The effectiveness of the blastwall to reduce blast overpressure depends on the geometry of the blastwall and the location of the explosive relative to the blastwall.
The purpose of this study was to investigate the impact of instructions on aircraft visual inspection performance and strategy. Forty-two inspectors from industry were asked to perform inspections of six areas of a Boeing 737. Six different instruction versions were developed for each inspection task, varying in the number and type of directed inspections. The amount of time spent inspecting, the number of calls made, and the number of the feedback calls detected all varied widely across the inspectors. However, inspectors who used instructions with a higher number of directed inspections referred to the instructions more often during and after the task, and found a higher percentage of a selected set of feedback cracks than inspectors using other instruction versions. This suggests that specific instructions can help overall inspection performance, not just performance on the defects specified. Further, instructions were shown to change the way an inspector approaches a task.
Memory may be the only system component that is more commoditized than a microprocessor. To simultaneously exploit this and address the impending memory wall, processing in memory (PIM) research efforts are considering ways to move processing into memory without significantly increasing the cost of the memory. As such, PIM devices may become the basis for future commodity clusters. Although these PIM devices may leverage new computational paradigms such as hardware support for multi-threading and traveling threads, they must provide support for legacy programming models if they are to supplant commodity clusters. This paper presents a prototype implementation of MPI over a traveling thread mechanism called parcels. A performance analysis indicates that the direct hardware support of a traveling thread model can lead to an efficient, lightweight MPI implementation.
Mechanisms for enhanced low-dose-rate sensitivity are described. In these mechanisms, bimolecular reactions dominate the kinetics at high dose rates thereby causing a sub-linear dependence on total dose, and this leads to a dose-rate dependence. These bimolecular mechanisms include electron-hole recombination, hydrogen recapture at hydrogen source sites, and hydrogen dimerization to form hydrogen molecules. The essence of each of these mechanisms is the dominance of the bimolecular reactions over the radiolysis reaction at high dose rates. However, at low dose rates, the radiolysis reaction dominates leading to a maximum effect of the radiation.
Properties of relevance for the equation of state for a high-density glass are discussed. We review the effects of failure waves, comminuted phase, and compaction on the validity of the Mie-Grueneisen EOS. The specific heat and the Grueneisen parameter at standard conditions for a {rho}{sub 0} = 5.085 g/cm{sup 3} glass ('Glass A') is then estimated to be 522 mJ/g/K and 0.1-0.3, respectively. The latter value is substantially smaller than the value of 2.1751 given in the SESAME tables for a high-density glass with {rho}{sub 0} = 5.46 g/cm{sup 3}. The present unusual value of the Grueneisen parameter is confirmed from the volume dependence determined from fitting the Mie-Grueneisen EOS to shock data in Ref. [2].
Submovements are hypothesized building blocks of human movement, discrete ballistic movements of which more complex movements are composed. Using a novel algorithm, submovements were extracted from the point-to-point movements of 41 persons recovering from stroke. Analysis of the extracted submovements showed that, over the course of therapy, patients' submovements tended to increase in peak speed and duration. The number of submovements employed to produce a given movement decreased. The time between the peaks of adjacent submovements decreased for inpatients (those less than 1 month post-stroke), but not for outpatients (those greater than 12 months post-stroke) as a group. Submovements became more overlapped for all patients, but more markedly for inpatients. The strength and consistency with which it quantified patients' recovery indicates that analysis of submovement overlap might be a useful tool for measuring learning or other changes in motor behavior in future human movement studies.
Proposed for publication in Coordinated & Multiple Views in Exploratory Visualization, Special Issue of Information Visualization Journal, Vol 2 No. 4, Palgrave/Macmillan.
PIM (Processor in Memory) architectures are being proposed for future supercomputers, because they reduce the problems that SMP MMPs have with latency. However, they do not meet the SMP MPP balance factors. Being relatively processor rich and memory starved, it is unclear whether an ASCI application could run on them, either as-is or with recoding. The KBA (Koch-Baker-Alcouffe) algorithm (Koch, 1992) for particle transport (radiation transport) is shown not to fit on PIMs as written. When redesigned with a 3-D allocation of cells to PIMs, the resulting algorithm is projected to execute an order of magnitude faster and more cost-effectively than the KBA algorithm, albeit with high initial hardware costs.
We present a series of electronic structure calculations that demonstrate a mechanism for spontaneous ionization of hydrogen at the Si-SiO{sub 2} interface. Specifically, we show that an isolated neutral hydrogen atom will spontaneously give up its charge and bond to a threefold coordinated oxygen atom. We refer to this entity as a proton. We have calculated the potential surface and found it to be entirely attractive. In contrast, hydrogen molecules will not undergo an analogous reaction. We relate these calculations both to proton generation experiments and to hydrogen plasma experiments.
Density functional theory is used to predict workfunctions, {psi}. For relaxed clean W(1 0 0), the local density approximation (LDA) agrees with experiment better than the newer generalized gradient approximation, probably due to the surface electron self-energy. The large Ba metallic radius indicates it covers W(1 0 0) at about 0.5 monolayer (ML). However, Ba{sup 2+}, O{sup 2-}, and metallic W all have similar radii. Thus 1 ML of BaO (one BaO unit for each two W atoms) produces minimum strain, indicating commensurate interfaces. BaO (1 ML) and Ba (1/2 ML) have the same {psi} to within 0.02 V, so at these coverages reduction or oxidation is not important. Due to greater chemical activity of ScO vs. highly ionic BaO, when mixing the latter with this suboxide of scandia, the overlayer always has BaO as the top layer and ScO as the second layer. The BaO/ScO bilayer has a rocksalt structure, suggesting high stability. In the series BaO/ScO/, BaO/YO/, and BaO/LaO/W(1 0 0), the latter has a remarkably low {psi} of 1.3 V (LDA), but 2 ML of rocksalt BaO also has {psi} at 1.3 V. We suggest BaO (1 ML) does not exist and that it is worthwhile to attempt the direct synthesis and study of BaO (2 ML) and BaO/LaO.
Several methods for preparing well equilibrated melts of long chains polymers are studied. We show that the standard method in which one starts with an ensemble of chains with the correct end-to-end distance arranged randomly in the simulation cell and introduces the excluded volume rapidly, leads to deformation on short length scales. This deformation is strongest for long chains and relaxes only after the chains have moved their own size. Two methods are shown to overcome this local deformation of the chains. One method is to first pre-pack the Gaussian chains, which reduces the density fluctuations in the system, followed by a gradual introduction of the excluded volume. The second method is a double-bridging algorithm in which new bonds are formed across a pair of chains, creating two new chains each substantially different from the original. We demonstrate the effectiveness of these methods for a linear bead spring polymer model with both zero and nonzero bending stiffness, however the methods are applicable to more complex architectures such as branched and star polymer.