The Simulation System for Propagation of Fire and Smoke

This work presents a solution for a real-time fire suppression control system. It also serves as a support tool that allows creation of virtual ship models and testing them against a range of representative fire scenarios. Model testing includes generating predictions faster than real time, using the simulation network model developed by Hughes Associates, Inc., their visualization, as well as interactive modification of the model settings through the user interface. In the example, the ship geometry represents ex-USS Shadwell, test area 688, imitating a submarine. Applying the designed visualization techniques to the example model revealed the ability of the system to process, store and render data much faster than the real time (in average, 40 times faster)

Electroluminescence Generation in PbS Quantum Dot Light-Emitting Field-Effect Transistors with Solid-State Gating

The application of light-emitting field-effect transistors (LEFET) is an elegant way of combining electrical switching and light emission in a single device architecture instead of two. This allows for a higher degree of miniaturization and integration in future optoelectronic applications. Here, we report on a LEFET based on lead sulfide quantum dots processed from solution. Our device shows state-of-the-art electronic behavior and emits near infrared photons with a quantum yield exceeding 1% when cooled. We furthermore show how LEFETs can be used to simultaneously characterize the optical and electrical material properties on the same device and use this benefit dot film. to investigate the charge transport through the quantum dot film

Assessing How Residual Errors of Scoring Functions Correlate to Ligand Structural Features

Scoring functions (SFs) are ubiquitous tools for early stage drug discovery. However, their accuracy currently remains quite moderate. Despite a number of successful target-specific SFs appearing recently, up until now, no ideas on how to systematically improve the general scope of SFs have been formulated. In this work, we hypothesized that the specific features of ligands, corresponding to interactions well appreciated by medicinal chemists (e.g., hydrogen bonds, hydrophobic and aromatic interactions), might be responsible, in part, for the remaining SF errors. The latter provides direction to efforts aimed at the rational and systematic improvement of SF accuracy. In this proof-of-concept work, we took a CASF-2016 coreset of 285 ligands as a basis for comparison and calculated the values of scores for a representative panel of SFs (including AutoDock 4.2, AutoDock Vina, X-Score, NNScore2.0, ΔVina RF20, and DSX). The residual error of linear correlation of each SF value, with the experimental values of affinity and activity, was then analyzed in terms of its correlation with the presence of the fragments responsible for certain medicinal chemistry defined interactions. We showed that, despite the fact that SFs generally perform reasonably, there is room for improvement in terms of better parameterization of interactions involving certain fragments in ligands. Thus, this approach opens a potential way for the systematic improvement of SFs without their significant complication. However, the straightforward application of the proposed approach is limited by the scarcity of reliable available data for ligand–receptor complexes, which is a common problem in the field

Heterostructure from PbS Quantum Dot and Carbon Nanotube Inks for High-Efficiency Near-Infrared Light-Emitting Field-Effect Transistors

Light-emitting field-effect transistors (LEFETs) are emerging optoelectronic devices able to display simultaneously electrical switching as transistors and electroluminescence emission as light emitting diodes. Lead chalcogenide colloidal quantum dots (CQDs) allow achieving light emission in a very broad spectral range, covering the near-infrared (NIR) and the short-wavelength infrared (SWIR) regions, which cannot be reached with other solution-processable materials. Therefore, the use of lead chalcogenide CQDs as active layer in LEFETs opens the possibility for very narrow and switchable light sources in the NIR and SWIR range. The recently reported, first fully solid-state lead chalcogenide (PbS) CQD based LEFET shows an electroluminescence (EL) quantum efficiency of 1.3 x 10(-5) at room temperature and of about 1% below 100 K. To overcome the limits of a previous report, an active material comprising two sequentially deposited layers is designed, the first of PbS CQDs displaying n-type transport and the second of polymer-wrapped semiconducting carbon nanotubes displaying p-type dominated transport. With this double layer system, LEFETs displaying a well-balanced ambipolar transport, charge carrier mobility of about 0.2 cm(2) V-1 s(-1) for both electrons and holes, and EL external quantum efficiency reaching 1.2 x 10(-4) at room temperature are obtained.ISSN:2199-160

Electroluminescence Generation in PbS Quantum Dot Light-Emitting Field-Effect Transistors with Solid-State Gating

The application of light-emitting field-effect transistors (LEFET) is an elegant way of combining electrical switching and light emission in a single device architecture instead of two. This allows for a higher degree of miniaturization and integration in future optoelectronic applications. Here, we report on a LEFET based on lead sulfide quantum dots processed from solution. Our device shows state-of-the-art electronic behavior and emits near infrared photons with a quantum yield exceeding 1% when cooled. We furthermore show how LEFETs can be used to simultaneously characterize the optical and electrical material properties on the same device and use this benefit dot film. to investigate the charge transport through the quantum dot film

Comparing Halide Ligands in PbS Colloidal Quantum Dots for Field-Effect Transistors and Solar Cells

Capping colloidal quantum dots (CQDs) with atomic ligands is a powerful approach to tune their properties and improve the charge carrier transport in CQD solids. Efficient passivation of the CQD surface, which can be achieved with halide ligands, is crucial for application in optoelectronic devices. Heavier halides, i.e., I- and Br-, have been thoroughly studied as capping ligands in the last years, but passivation with fluoride ions has not received sufficient consideration. In this work, effective coating of PbS CQDs with fluoride ligands is demonstrated and compared to the results obtained with other halides. The electron mobility in field-effect transistors of PbS CQDs treated with different halides shows an increase with the size of the atomic ligand (from 3.9 × 10-4 cm2/(V s) for fluoride-treated to 2.1 × 10-2 cm2/(V s) for iodide-treated), whereas the hole mobility remains unchanged in the range between 1 × 10-5 cm2/(V s) and 10-4cm2/(V s). This leads to a relatively more pronounced p-type behavior of the fluoride- and chloride-treated films compared to the iodide-treated ones. Cl-- and F--capped PbS CQDs solids were then implemented as p-type layer in solar cells; these devices showed similar performance to those prepared with 1,2-ethanedithiol in the same function. The relatively stronger p-type character of the fluoride- and chloride-treated PbS CQD films broadens the utility of such materials in optoelectronic devices

Effects of Mutations in The Calcium-binding Sites of Recoverin on Its Calcium Affinity: Evidence for Successive Filling of The Calcium Binding Sites

A molecule of the photoreceptor Ca2+-binding protein recoverin contains four potential EF-hand Ca2+-binding sites, of which only two, the second and the third, are capable of binding calcium ions. We have studied the effects of substitutions in the second, third and fourth EF-hand sites of recoverin on its Ca2+-binding properties and some other characteristics, using intrinsic fluorescence, circular dichroism spectroscopy and differential scanning microcalorimetry. The interaction of the two operating binding sites of wild-type recoverin with calcium increases the protein\u27s thermal stability, but makes the environment around the tryptophan residues more flexible. The amino acid substitution in the EF-hand 3 (E121Q) totally abolishes the high calcium affinity of recoverin, while the mutation in the EF-hand 2 (E85Q) causes only a moderate decrease in calcium binding. Based on this evidence, we suggest that the binding of calcium ions to recoverin is a sequential process with the EF-hand 3 being filled first. Estimation of Ca2+-binding constants according to the sequential binding scheme gave the values 3.7 × 106 and 3.1 × 105 M–1 for third and second EF-hands, respectively. The substitutions in the EF-hand 2 or 3 (or in both the sites simultaneously) do not disturb significantly either tertiary or secondary structure of the apo-protein. Amino acid substitutions, which have been designed to restore the calcium affinity of the EF-hand 4 (G160D, K161E, K162N, D165G and K166Q), increase the calcium capacity and affinity of recoverin but also perturb the protein structure and decrease the thermostability of its apo-form

Point Amino Acid Substitutions in The Ca\u3csup\u3e2+\u3c/sup\u3e-binding Sites of Recoverin: III. A Mutant with The Fourth Reconstructed Ca\u3csup\u3e2+\u3c/sup\u3e-binding Site

Unlike wild type recoverin with only two (the second and the third) functioning Ca+2-binding sites out of four potential ones, the +EF4 mutant contains a third active Ca+2-binding site. This site was reconstructed from the fourth potential Ca+2-binding domain by the introduction of several amino acid substitutions in it by site-directed mutagenesis. The effect of these mutations in the fourth potential Ca+2-binding site of myristoylated recoverin on the structural features and conformational stability of the protein was studied by fluorimetry and circular dichroism. The apoform of the resulting mutant (free of Ca2+ ions) was shown to have a higher calcium capacity, significantly lower thermal stability, and noticeably different secondary and tertiary structures as compared with the apoform of wild-type recoverin