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At least 289 records · Page 16Linked to original sources
PubMed2001

REACTPOOL: a code implementing a new multi-compound pool model that accounts for chemical reactions and changing composition for spills of water reactive chemicals.

All chemicals that react violently with water or in contact with water liberate toxic gas are included in the list of substances covered by the majority of the international legislation on major hazards. This category includes a large number of chemicals that are used widely in the process industries. A survey of accidents that occurred in the last 10 years in the USA shows numerous major incidents that involved spillages of these substances. Even so, there are almost no experimental data on the behaviour of these chemicals on release. Furthermore, there are very few published studies on modelling the behaviour of such spillages, except in the case of hydrogen fluoride. In previous work we reported a new theoretical model [J. Haz. Mat. 62 (1998) 101-129, J. Haz. Mat. 62 (1998) 131-142, J. Haz. Mat. A67 (1999) 9-40], that describes accidental spills of SO(3) and oleum, which are substances with very complex behaviour that belong to this category. It describes both the pool [J. Haz. Mat. 62 (1998) 101-129, J. Haz. Mat. 62 (1998) 131-142] and the cloud behaviour [J. Haz. Mat. A67 (1999) 9-40]. In the work reported here the pool model was modified in a generic form in order to include other water reactive chemicals. REACTPOOL is a new code that can be used for both instantaneous and continuous liquid releases under a wide range of input parameters (steady or varying). It can be used for all liquids irrespective of their volatility and reactivity, and it describes pools consisting of more than one liquid that can have changing composition and properties. The purpose of this paper is to present the general procedure followed in REACTPOOL and to show how the new model has been modified and implemented for substances other than SO(3) and oleum. The modelling procedure has been implemented in a computer code written in Visual Basic, and results of the model have been generated using this code. It should be noted that this model requires validation data, but that the availability of such data awaits the performance of suitable experimental investigations.

Aerosols↗
PubMed2005

The surface of ordered mesoporous benzene-silica hybrid material: an infrared and ab initio molecular modeling study.

Joint IR and computational results allow a detailed characterization of the surface properties of a mesoporous benzene-silica hybrid material with crystal-like wall structure. After outgassing at 450 degrees C, hydroxyl species mainly consist of noninteracting silanols, with both O-H and Si-O stretching modes at lower frequencies than those of SiOH in silica. Interaction with several probe molecules, followed both by experiment and calculus, shows that the aryl group in the coordination sphere of Si imparts a lesser acidity with respect to the isolated silanol in silica. In contrast, adsorption isotherms indicate that the interaction with acetone is stronger with benzene-silica than with silica: this is interpreted in terms of secondary interactions taking place between the slightly acidic CH in acetone and the electronic cloud in benzene-like rings. This suggests that both the inorganic component and the organic one play a role in dictating the surface behavior.

Journal Article↗
PubMed2004

In-line assessment of pulmonary drug delivery using light obscuration.

A candidate optical technology for characterisation of the value and quality of the drug dose delivered to a patient from an inhaler is examined. The theoretical reasoning behind the design of this technology is presented with reference to the optical scattering of the drug cloud. A technical implementation is presented; based upon the light obscuration signature, observed in the delivery path during drug delivery. Dose evaluation studies are reported, performed on different types of drug formulations using regulatory testing procedures and the proposed optical sensing system. Further applications of this technology are discussed in relation to the identification and evaluation of inhaler-drug formulation combinations, which are most suitable for particular patients.

Administration, Inhalation↗
PubMed2004

Magnetic trapping of rare-earth atoms at millikelvin temperatures.

The ability to create quantum degenerate gases has led to the realization of Bose-Einstein condensation of molecules, atom-atom entanglement and the accurate measurement of the Casimir force in atom-surface interactions. With a few exceptions, the achievement of quantum degeneracy relies on evaporative cooling of magnetically trapped atoms to ultracold temperatures. Magnetic traps confine atoms whose electronic magnetic moments are aligned anti-parallel to the magnetic field. This alignment must be preserved during the collisional thermalization of the atomic cloud. Quantum degeneracy has been reached in spherically symmetric, S-state atoms (atoms with zero internal orbital angular momentum). However, collisional relaxation of the atomic magnetic moments of non-S-state atoms (non-spherical atoms with non-zero internal orbital angular momentum) is thought to proceed rapidly. Here we demonstrate magnetic trapping of non-S-state rare-earth atoms, observing a suppression of the interaction anisotropy in collisions. The atoms behave effectively like S-state atoms because their unpaired electrons are shielded by two outer filled electronic shells that are spherically symmetric. Our results are promising for the creation of quantum degenerate gases with non-S-state atoms, and may facilitate the search for time variation of fundamental constants and the development of a quantum computer with highly magnetic atoms.

Journal Article↗
PubMed1989

[Anterior sacral meningocele. Case report].

A 53-year-old male presented with an abdominal mass and urinary disturbance. Plain pelvic X-rays revealed a scimitar deformity of the sacrum. Computed tomography (CT) of the abdomen and lumbosacral spine showed a 13 X 17 X 17 cm, hypodense, cystic mass. Metrizamide myelography disclosed a bony defect at the S2 level through which contrast material entered the pelvic cyst, confirming the diagnosis of anterior sacral meningocele. Magnetic resonance imaging demonstrated the extent of the abdominal mass and its communication with the thecal sac through the anterior sacral defect. The patient underwent surgery via the transabdominal approach. The mass was extremely adherent to the intestine and it was difficult to reach the stalk of the sac. The wall of the meningocele was resected to the extent possible, and was tightly sutured following a meningocele-peritoneal shunting procedure. Postoperatively, the patient was neurologically normal, but 4 months later he was readmitted because of headaches and clouding consciousness. CT showed bilateral chronic subdural hematomas. Following their evacuation, the patient recovered uneventfully. The clinical and neuroradiological features and the surgical approaches to anterior sacral meningoceles are discussed.

Hematoma, Subdural↗
PubMed2000

A core middleware service in H.I.S.: the experience of IC_PIDRM.

The exploding usage of telematics and internet techniques also in the Health Care environment imposes a re-thinking of the basic services that an Information System should provide. The standard CEN TC251 HISA ENV 12967, "Health Information System Architecture" while addressing specifications for patient coherent identification between departmental and global hospital information systems, leaves a cloud of uncertainty about inter hospital information system collaboration, delegating a pure technological layer (the so called "bitway" layer) to solve communication and interactions. The faced reality of heterogeneous systems in a regional healthcare environment drives the design of an architecture that includes functional middleware services implemented to create co-operation among several local identification systems and laying on a technical platform able to deal with distribution. This article explains how the InterCare HC4011 project designed and tested such services, and the conclusions reached.

Computer Systems↗
PubMed2005

Dynamic chaos and stability of a weakly open Bose-Einstein condensate in a double-well trap.

We investigate the dynamics of a weakly open Bose-Einstein condensate with attractive interaction in a magneto-optical double-well trap. A set of time-dependent ordinary differential equations describing the complex dynamics are derived by using a two-mode approximation. The stability of the stationary solution is analyzed and some stability regions on the parameter space are displayed. In the symmetric well case, the numerical calculations reveal that by adjusting the feeding from the nonequilibrium thermal cloud or the two-body dissipation rate, the system could transit among the periodic motions, chaotic self-trapping states of the Lorenz model, and the steady states with the zero relative atomic population or with the macroscopic quantum self-trapping (MQST). In the asymmetric well case, we find the periodic orbit being a stable two-sided limited cycle with MQST. The results are in good agreement with that of the direct numerical simulations to the Gross-Pitaevskii equation.

Algorithms↗
PubMed1997

Apical branching in a temperature sensitive mutant of Aspergillus niger.

An apical branching, temperature-sensitive, mutant of Aspergillus niger (ramosa-1) was isolated by UV mutagenesis. Ramosa-1 has a wild type morphology at 23 degrees C, but branches apically when shifted to 34 degrees C. The cytological events leading to apical branching were recorded by video-enhanced phase contrast microscopy. The first event was a momentary, localized, cytoplasmic contraction lasting approximately 1 s. This contraction was seen as a sudden unidirectional movement of visible organelles (mitochondria, spheroid bodies) toward the hyphal apex. During the contraction, there was a transitory sharp increase in refractive index in a localized area of cytoplasm in the apex or subapex of the cell. Within 5 s, the Spitzenkörper retracted from its normal position next to the apical pole and disappeared from view 20 to 50 s later. Hyphal elongation rate diminished sharply, and the typical distribution of organelles at the hyphal tip was disturbed. After 210-240 s, organelle distribution returned to normal, polarized growth resumed, but instead of one Spitzenkörper two new Spitzenkörper appeared, each giving rise to an apical branch. The second branch Spitzenkörper appeared with a 60- to 100-s delay. We did not observe the original Spitzenkörper dividing in two; instead, the new Spitzenkörper arose de novo from vesicle clouds that formed in the apical region next to the future site of branch emergence. In all instances that we examined, the dislocation and disappearance of the Spitzenkörper was preceded by cytoplasmic contractions. We therefore suspect the existence of an intimate connection between the cytoskeletal network and the Spitzenkörper. Accordingly, we propose that the apical branching phenotype in ramosa-1 is triggered by a molecular event that induces a transient alteration in cytoskeleton organization.

Aspergillus niger↗
PubMed1997

A direct multi-volume rendering method aiming at comparisons of 3-D images and models.

We present a new method for direct volume rendering of multiple three-dimensional (3-D) functions using a density emitter model. This work aims at obtaining visual assessment of the results of a 3-D image registration algorithm which operates on anisotropic and non segmented medical data. We first discuss the fundamentals associated with direct, simultaneous rendering of such datasets. Then, we recall the fuzzy classification and fuzzy surface rendering theory within the density emitter model terminology, and propose an extension of standard direct volume rendering that can handle the rendering of two or more 3-D functions; this consists of the definition of merging rules that are applied on emitter clouds. The included rendering applications are related on one hand, to volume-to-volume registration, and on the other hand, to surface-to-volume registration: the first case is concerned with global elastic registration of CT data, and the second one presents fitting of an implicit surface over a CT data subset. In these two medical imaging application cases, our rendering scheme offers a comprehensive appreciation of the relative position of structural information.

Algorithms↗
PubMed2005

Reverse engineering in CAD model reconstruction of customized artificial joint.

In order to meet the requirements of customized artificial joint design, and to reduce the production cycle and cost, we present a method to generate the complex surface of an artificial knee joint by co-ordinate measuring machine (CMM) from the normative prosthesis, and form the model data base. First, this paper describes how to plan the measure method to get the better data points and how to deal with the point cloud data. Then, the free-form surfaces are constructed from the point cloud data using the reverse engineering software-Surfacer. Lastly, the solid CAD model of the artificial knee joint is created from the surfaces by extension, intersection and so on. These models formed the data base of the prosthesis, in which we can select a suitable kind of artificial knee joint model to customize for the patient. That is, we only need to change the local data of the corresponding CAD model to meet the different requirements of the patient.

Computer Simulation↗
PubMed1998

Learning attractors in an asynchronous, stochastic electronic neural network.

LANN27 is an electronic device implementing in discrete electronics a fully connected (full feedback) network of 27 neurons and 351 plastic synapses with stochastic Hebbian learning. Both neurons and synapses are dynamic elements, with two time constants--fast for neurons and slow for synapses. Learning, synaptic dynamics, is analogue and is driven in a Hebbian way by neural activities. Long-term memorization takes place on a discrete set of synaptic efficacies and is effected in a stochastic manner. The intense feedback between the nonlinear neural elements, via the learned synaptic structure, creates in an organic way a set of attractors for the collective retrieval dynamics of the neural system, akin to Hebbian learned reverberations. The resulting structure of the attractors is a record of the large-scale statistics in the uncontrolled, incoming flow of stimuli. As the statistics in the stimulus flow changes significantly, the attractors slowly follow it and the network behaves as a palimpsest--old is gradually replaced by new. Moreover, the slow learning creates attractors which render the network a prototype extractor: entire clouds of stimuli, noisy versions of a prototype, used in training, all retrieve the attractor corresponding to the prototype upon retrieval. Here we describe the process of studying the collective dynamics of the network, before, during and following learning, which is rendered complex by the richness of the possible stimulus streams and the large dimensionality of the space of states of the network. We propose sampling techniques and modes of representation for the outcome.

Animals↗
PubMed1998

A complex pattern of traveling stripes is produced by swimming cells of Bacillus subtilis.

Motile cells of Bacillus subtilis inadvertently escaped from the surface of an agar disk that was surrounded by a fluid growth medium and formed a migrating population in the fluid. When viewed from above, the population appeared as a cloud advancing unidirectionally into the fresh medium. The cell population became spontaneously organized into a series of stripes in a region behind the advancing cloud front. The number of stripes increased progressively until a saturation value of stripe density per unit area was reached. New stripes arose at a fixed distance behind the cloud front and also between stripes. The spacing between stripes underwent changes with time as stripes migrated towards and away from the cloud front. The global pattern appeared to be stretched by the advancing cloud front. At a time corresponding to approximately two cell doublings after pattern formation, the pattern decayed, suggesting that there is a maximum number of cells that can be maintained within the pattern. Stripes appear to consist of high concentrations of cells organized in sinking columns that are part of a bioconvection system. Their behavior reveals an interplay between bacterial swimming, bioconvection-driven fluid motion, and cell concentration. A mathematical model that reproduces the development and dynamics of the stripe pattern has been developed.

Bacillus subtilis↗
PubMed2006

Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory.

We have combined ultrasoft pseudopotential density functional theory utilizing plane wave basis with a Poisson-Boltzmann/solvent-accessible surface area (PB/SA) model to calculate the solvation free energy of small neutral organic compounds in water. The solute charge density obtained from density functional theory was directly used in solving the Poisson-Boltzmann equation to obtain the reaction field. The polarized electronic wave function of the solute in the solvent was solved by including the reaction field in the density functional Hamiltonian. The quantum mechanical and Poisson-Boltzmann equations were solved self-consistently until the charge density and reaction field converged. Using the solute charge density directly instead of a point-charge representation permitted asymmetric distortion and spreading out of the electron cloud. Because the electron density could leave the van der Waals surface to penetrate into the high-dielectric solvent, the reaction field generated by this density was generally smaller than that obtained by using the point-charge representation. In applying this model to calculate the solvation free energy of 31 small neutral organic molecules spanning a range of 25 kcal/mol, we obtained a root-mean-square error of only 1.3 kcal/mol if we allowed one adjustable parameter to shift the calculated solvation free energy.

Algorithms↗
PubMed1992

Danger: implants.

The superheated debate over breast implants awakened a sleeping giant of an issue clouding "medical devices"--the government's clumsy nomenclature for any medical product that is not a drug, from breast implants and artificial hips to X-ray machines and surgical thread. Some 130 categories of high-risk devices are in use with little or no proof of safety, reliability or effectiveness. All appeared before 1976, the year that the Food and Drug Administration got the authority to regulate such products. Under activist chief David Kessler and with added clout from a 1990 law, the FDA plans to scrutinize the entire 130-item list. Five will get special attention starting early next year: saline-filled breast implants, inflatable penile implants, testicular implants, heart-bypass pumps and cranial stimulators. U.S. News has looked at all five devices, using FDA data obtained through the Freedom of Information Act. In-depth computer analysis suggested that penile implants deserve closer examination. Why is clear from the following report.

Equipment Safety↗
PubMed1991

Ab initio study of C + H3+ reactions.

The reaction C + H3+ --> CH(+) + H2 is frequently used in models of dense interstellar cloud chemistry with the assumption that it is fast, i.e. there are no potential energy barriers inhibiting it. Ab initio molecular orbital study of the triplet CH3+ potential energy surface (triplet because the reactant carbon atom is a ground state triplet) supports this hypothesis. The reaction product is 3 pi CH+; the reaction is to exothermic even though the product is not in its electronic ground state. No path has been found on the potential energy surface for C + H3+ --> CH2(+) + H reaction.

Astronomical Phenomena↗
PubMed2004

Automated laser registration in image-guided surgery: evaluation of the correlation between laser scan resolution and navigation accuracy.

Markerless patient registration based on the facial skin surface makes logistics prior to image-guided surgery much easier, as it is not necessary to place and measure registration markers. A laser scan registration of the surgical site takes the place of conventional marker-based registration. In a clinical study, the stability and accuracy of markerless patient registration was evaluated in 12 patients. Intraoral titanium markers served as targets for the infrared-pointer of the navigation system in order to check the accuracy of the markerless registration process. The correlation between laser scan resolution and navigation accuracy was checked using seven different laser scan resolutions (a cloud of 300,000 laser scan points down to 3750 laser scan points of the surgical site). The markerless patient registration was successful as long as high laser scan resolution was used (30,000 laser scan points and more): the titanium markers were detected with a mean deviation of 1.1 +/- 0.2 mm. Low resolution laser scans (6000 laser scan points of the surgical site and less) revealed inaccuracies up to 6 mm.

Humans↗
PubMed2005

Cyan fluorescent protein: molecular dynamics, simulations, and electronic absorption spectrum.

The dynamics and electronic absorption spectrum of enhanced cyan fluorescent protein (ECFP), a mutant of green fluorescent protein (GFP), have been studied by means of a 1 ns molecular dynamics (MD) simulation. The two X-ray conformations A' and B' of ECFP were considered. The chromophore was assumed to be neutral, and all titratable residues were taken in their standard protonation state at neutral pH. The protein was embedded in a box of water molecules (and counterions). The first result is that the two conformations A' and B' are found to be stable all along the simulation. Then, an analysis of the hydrogen-bond networks shows strong differences between the two conformations in the surroundings of the nitrogen atom of the indolic part of the chromophore. This is partly due to the imperfection in the beta barrel near the His148 residue, which allows the access of one solvent molecule inside the protein in conformation A'. Finally, quantum mechanical calculations of the electronic transition energies of the chromophore in the charge cloud of the protein and solvent water molecules were performed using the TDDFT method on 160 snapshots extracted every 5 ps of the MD trajectories. It is found that conformations A' and B' exhibit very similar spectra despite different H-bond networks involving the chromophore. This similarity is related to the weak charge transfer involved in the electronic transition and the weak electrostatic field created by ECFP near the chromophore, within the hypotheses made in the present simulation.

Computer Simulation↗
PubMed1997

The rate of the reaction between C2H and C2H2 at interstellar temperatures.

The reaction between the radical C2H and the stable hydrocarbon C2H2 is one of the simplest neutral-neutral hydrocarbon reactions in chemical models of dense interstellar clouds and carbon-rich circumstellar shells. Although known to be rapid at temperatures > or = 300 K, the reaction has yet to be studied at lower temperatures. We present here ab initio calculations of the potential surface for this reaction and dynamical calculations to determine its rate at low temperature. Despite a small potential barrier in the exit channel, the calculated rate is large, showing that this reaction and, most probably, more complex analogs contribute to the formation of complex organic molecules in low-temperature sources.

Acetylene↗