Surface Reconstruction based on Lower Dimensional Localized Delaunay Triangulation

We present a fast, memory efficient algorithm that generates a manifold triangular mesh S passing through a set of unorganized points P R ³. Nothing is assumed about the geometry, topology or presence of boundaries in the data set except that P is sampled from a real manifold surface. The speed of our algorithm is derived from a projection-based approach we use to determine the incident faces on a point. We define our sampling criteria to sample the surface and guarantee a topologically correct mesh after surface reconstruction for such a sampled surface. We also present a new algorithm to find the normal at a vertex, when the surface is sampled according our given criteria. We also present results of our surface reconstruction using our algorithm on unorganized point clouds of various models.     

On the pH dependence of protein stability

This paper treats the free energy contribution of ionizable groups to protein stability. A method is presented for the calculation of the pH dependence of the denaturation free energy of a protein, which yields results that can be compared directly to experiment. The first step in the treatment is the determination of the average charges of all the ionizable groups in both the folded and unfolded protein. An expression due to Tanford then relates the pH dependence of the unfolding free energy to the difference in net charge between the two states. In order to determine absolute rather than relative unfolding free energies, it is necessary to calculate the total contribution of ionizable groups to protein stability at some reference pH. This is accomplished through a statistical mechanical treatment similar to the one used previously in the calculation of pKas. The treatment itself is rigorous but it suffers from uncertainties in the pKa calculations. Nevertheless, the overall shape of experimentally observed plots of denaturation free energy as a function of pH are reasonably well reproduced by the calculations. A number of general conclusions that arise from the analysis are: (1) knowledge of titration curves and/or effective pKa values of ionizable groups in proteins is sufficient to calculate the pH dependence of the denaturation free energy with respect to some reference pH value. However, in order to calculate the absolute contribution of ionizable groups to protein stability, it is necessary to also know the intrinsic pKa of each group. This is defined as the pKa of a group in a hypothetical state of the protein where all other groups are neutral. (2) Due to desolvation effects, ionizable groups destabilize proteins, although the effect is strongly dependent on pH. There are however, strongly stabilizing pairwise Coulombic interactions on the surface of proteins. (3) Plots of stability versus pH should not be interpreted in terms of a group whose pKa corresponds to the titration midpoint, but rather to a group with different pKas (that correspond approximately to the titration end points) in each state. (4) Any residual structure in the GuHCl-denatured state of proteins appears to have little effect on the pH dependence of stability. (5) pH-dependent unfolding, for example to the "molten globule" state, appears due to individual groups with anomalous pKas whose locations on the protein surface may determine the nature of the unfolded state.     

Development and use of a two-dimensional interferometer to measure mass flow from a multi-shell Z-pinch gas puff

For gas puff Z-pinches, the K-shell x-ray yield is maximized with the use of a multi-shell nozzle. Optimization of the yield, verification of hydrodynamic models of the nozzle flows, and plausible MHD code modeling of the implosions require data on the radial and axial (R,Z) distribution of mass in the nozzle's flow field. Interferometry is a well-established technique for acquiring such data. We describe the development and use of a two-dimensional interferometer with emphasis on the required data reduction methods. We also show that the instrument can derive the flow from each individual nozzle in a multi-shell system.     

Observations of NBTI-induced atomic-scale defects

A combination of MOSFET gate-controlled diode measurements and a very sensitive electron spin resonance technique called spin-dependent recombination was utilized to observe and identify defect centers generated by a negative bias temperature stress in fully processed SiO/sub 2/-based pMOSFETs. In SiO/sub 2/ devices, the defects include two Si/SiO/sub 2/ interface silicon dangling bond centers (P/sub b0/ and P/sub b1/) and may also include an oxide silicon dangling bond center (E'). The observations indicate that both P/sub b0/ and P/sub b1/ defects play major roles in these SiO/sub 2/-based devices and suggest that E' centers could play an important role.     

Rapid and Accurate Contact Determination between Spline Models using ShellTrees

In this paper, we present an efficient algorithm for contact determination between spline models. We make use of a new hierarchy, called ShellTree , that comprises of spherical shells and oriented bounding boxes. Each spherical shell corresponds to a portion of the volume between two concentric spheres. Given large spline models, our algorithm decomposes each surface into Bézier patches as part of pre-processing. At runtime it dynamically computes a tight fitting axis-aligned bounding box across each Bézier patch and efficiently checks all such boxes for overlap. Using off-line and on-line techniques for tree construction, our algorithm computes ShellTrees for Bézier patches and performs fast overlap tests between them to detect collisions. The overall approach can trade off runtime performance for reduced memory requirements. We have implemented the algorithm and tested it on large models, each composed of hundred of patches. Its performance varies with the configurations of the objects. For many complex models composed of hundreds of patches, it can accurately compute the contacts in a few milliseconds.     

Data token heuristic scheduling of the Kalman algorithm onto a message-passing multiprocessor system

Scheduling the tasks of a parallel algorithm onto a network of processors to minimize the completion time of the task graph is an NP-hard problem, and heuristic methods are commonly used to solve this problem. Published works in this area, however, do not take advantage of the following aspects of the problem: (i) the availability of the full knowledge of the data that is being transferred during inter-task communication, and (ii) the availability of full duplex high-speed communication links in many multiprocessors (such as transputers). The scheduling approach presented in this paper, the data token heuristic (DTH) approach, exploits the above features, leading to a reduced schedule length. This is achieved by checking the pool of data tokens in the processors, and routing the required data token to the processor through the dynamic shortest path. The DTH approach is then used to find the best transputer network topology that gives the minimum schedule length for the parallel implementation of the Kalman algorithm. Quantitative results of scheduling the Kalman algorithm on a 4-transputer network with T-805 transputers are presented.     

Application of High-Speed Laser Polarimetry to Noncontact Detection of Phase Transformations in Metals and Alloys at High Temperatures

A high-speed laser polarimetry technique, developed recently for the measurement of normal spectral emissivity of materials at high temperatures, was used to detect solid–solid and solid–liquid phase transformations in metals and alloys in millisecond-resolution pulse-heating experiments. Experiments were performed where normal spectral emissivity at 633 nm was measured simultaneously with surface radiance temperature, resistance, and/or voltage drop across the specimen. It was observed that a phase transformation, as indicated either by an arrest in the specimen radiance temperature or changes in the resistance and/or voltage drop, generally caused a change in normal spectral emissivity. Experiments were conducted on cobalt, iron, hafnium, titanium, and zirconium to detect solid–solid phase transformations. Similar experiments were also performed on niobium, titanium, and the alloy 85titanium–15molybdenum (mass%) to detect solid–liquid phase transformations (melting).     

Skeletal reduction of boundary value problems

Boundary value problems posed over thin solids are amenable to a dimensional reduction in that one or more spatial variables may be eliminated from the governing equation, resulting in significant computational gains with minimal loss in accuracy. Extant dimensional reduction techniques rely on representing the solid as a hypothetical mid‐surface plus a possibly varying thickness. Such techniques are however hard to automate since the mid‐surface is often ill‐defined and ambiguous. We propose here a skeletal representation based dimensional reduction of boundary value problems. The proposed technique has the computational advantages of mid‐surface reduction, but can be easily automated. A systematic methodology is presented for reducing boundary value problems to lower‐dimensional problems over the skeleton of a solid. The theoretical properties of the proposed method are derived, and supported by representative numerical experiments. Copyright © 2005 John Wiley & Sons, Ltd.     

A new fluoride mediated synthesis of mesoporous silica and their usefulness in controlled delivery of duloxetine hydrochloride a serotonin re-uptake inhibitor

A new type of mesoporous silica nanoparticle (MSN) was synthesized in fluoride media via sol–gel technique using TritonX 100 and Tween-20. The surface area and pore volume of the MSN particles were modified by varying the concentration of Tween-20. The prepared MSN nanoparticles with large surface area and pore volume (T-2, T-3) were selected to accommodate the model drug duloxetine hydrochloride (DX) for evaluation of their drug-loading and release abilities. Calcined and DX loaded nanoparticles were characterized by Brunauer–Emmett–Teller technique (BET), powder X-ray diffraction (XRD), scanning electron microscopy (SEM), thermogravimetric (TG) analysis and UV-diffuse reflectance (UV-DRS). In vitro release studies proved that the particle displays an initial burst release followed by sustained release for up to 140 h. From the studies it is evident that the synthesized particle may be useful as a carrier for sustained release of active pharmaceutical ingredients (APIs).     

Tracer design for magnetic particle imaging (invited)

Magnetic particle imaging (MPI) uses safe iron oxide nanoparticle tracers to offer fundamentally new capabilities for medical imaging, in applications as vascular imaging and ultra-sensitive cancer therapeutics. MPI is perhaps the first medical imaging platform to intrinsically exploit nanoscale material properties. MPI tracers contain magnetic nanoparticles whose tunable, size-dependent magnetic properties can be optimized by selecting a particular particle size and narrow size-distribution. In this paper we present experimental MPI measurements acquired using a homemade MPI magnetometer: a zero-dimensional MPI imaging system designed to characterize tracer performance by measuring the derivative of the time-varying tracer magnetization, M'(H(t)), at a driving frequency of 25 kHz. We show that MPI performance is optimized by selecting phase-pure magnetite tracers of a particular size and narrow size distribution; in this work, tracers with 20 nm median diameter, log-normal distribution shape parameter, σ(v), equal to 0.26, and hydrodynamic diameter equal to 30 nm showed the best performance. Furthermore, these optimized MPI tracers show 4?×?greater signal intensity (measured at the third harmonic) and 20% better spatial resolution compared with commercial nanoparticles developed for MRI.