Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

Graded evolution of anisotropic microstructure during sintering from crystal-oriented powder compact

Anisotropic sintering, including shrinkage and grain growth, was examined for c-axis-oriented (Sr,Ca)₂NaNb₅O₁₅ (SCNN) ceramics, which were prepared by colloidal processing under a magnetic field. In the c-axis-oriented SCNN powder compact, shrinkage and grain growth along the c-axis were higher than those along the a-axis. The anisotropic microstructural development was clearly associated with anisotropic sintering shrinkage. X-ray diffraction, scanning electron microscopy, and energy back scattering diffraction showed that the grain growth of oriented particles by including random grains contribute to the development of the oriented microstructure. Finally, the highly crystal-oriented SCNN ceramics with a densified microstructure were obtained through anisotropic sintering. These results clearly showed the potential to develop a well-defined anisotropic microstructure during sintering by designing and controlling the particle packing structure in a powder compact.     

Pilot Plant Study of Simultaneous Sewage Sludge Digestion and Metal Leaching

This research is related to a preindustrial pilot scale study of the performance of the simultaneous sewage sludge digestion and metal leaching (SSDML) process for decontamination and stabilization of sewage sludge. Ten batch tests were carried out in two 4?m3 bioreactors under various conditions of operation. Results indicated that the addition of 1.0 to 1.5?g?S0/L, which is the equivalent of approximately 30 to 50?kg?S0 per tons dry sludge, is sufficient to obtain conditions of acidity (pH<2.5) and oxido-reduction potential greater than 500 mV necessary for an effective solubilization of toxic metals. The final average of metal solubilization in the output sludge during the SSDML process varied in the following ranges: 25–78% Cd, 9–32% Cr, 48–100% Cu, 77–99% Mn, 15–53% Ni, 12–47% Pb, and 66–100% Zn. The N, P, and K contents were also preserved in the decontaminated sludge. Moreover, the use of low concentrations of elemental sulfur makes it possible to obtain decontaminated sludge with a low total sulfur content (1.4–1.5% S) compatible with agricultural use. The suspended solids removal calculated for the SSDML process was slightly lower, (2.5±0.4)% volatile suspended solids per day, than those reached using standard aerobic digestion. Finally, the SSDML process was found to be effective in removing bad odors and in the destruction (99–100%) of indicator bacteria.     

Multi-functional biochip for medical diagnostics and pathogen detection

We describe a multi-functional biochip (MFB), which uses two different types of bioreceptors, including nucleic acid and antibody probes, on a single platform. The multi-functional capability of the MFB device for biomedical diagnostics is illustrated by measurements of DNA probes specific to gene fragments of Bacillus anthracis and antibody probes targeted to Escherichia coli. Calibration curves for monitoring pathogenic species using antibody probes against E. coli and DNA probes for B. anthracis illustrate the capability of the device for medical diagnostics and for quantitative detection of pathogenic agents.     

Exit effect on hydrodynamics of the internal circulating fluidized bed riser

This is the first time an extensive investigation has been carried out regarding the effects of riser exit geometry on pressure drop and solid behaviour inside the Internal Circulating Fluidized Bed (ICFB) riser, using different riser exit geometries at several operating conditions.The Radioactive Particle-Tracking (RPT) technique was used for solid concentration measurements and solid residence time distribution at the exit zone. Experiments were conducted using Geldart B particles, in the gas superficial velocity range of 4 to 10 m/s. Axial solid hold-up, solid residence time distribution in the exit zone, and the reflux ratio factor k_m, (defined earlier by [E.H. Van der Meer, R.B. Thorpe, J.F. Davidson, Flow patterns in the square cross-section riser of a circulating fluidized bed and the effect of riser exit design, Chem. Eng. Sc. 55 (19) (2000) 4079-4099]), were the main criteria used to investigate the impact of gas-solid separator devices implemented at the ICFB riser exit.Solid residence time distribution results and axial solid hold-up profiles provided clear evidence that the separator device at the riser exit strongly influences the hydrodynamic structure of the ICFB riser. The V-shaped riser exit geometry was found to be the optimum of all the configurations studied.     

High density polyethylene-wood flour composite lumber: efficacy of two proprietary biocides in the control of fungal colonization and discoloration

Two proprietary biocides were compounded and extruded at three concentrations, respectively, into high density polyethylene-maple wood flour lumber (HDPE-MWL) and evaluated for their efficacy to control fungal colonization and discoloration using the ASTM Standard G 21-96. Although the silver biocide used in this study did not control fungal colonization and discoloration of HDPE-MWL, statistically significant difference was observed between the highest silver biocide concentration and those of the two lower silver biocide concentrations. The latter exhibited no significant difference with the controls. In contrast, the three levels of zinc biocides showed significant difference from each other with respect to their efficacy against fungal colonization and discoloration of HDPE-MWL. Overall, only the zinc biocide was efficacious against fungal colonization and discoloration. The biocide containing zinc as an active biocidal agent was most efficacious at 1% (by weight) concentration.     

程控电流源无需电源支持

工程实验室通常都配有各种电源设备、伏特计、函数信号发生器和示波器。然而．许多这样的工程实验室却缺少电流源。这令人感到非常遗憾，因为电流源有助于生成I-V（电流对电压）曲线，它能对电池进行充放电操作，对电源设备预加负荷，并可实现许多其他的应用。     

Analysis of the Datagram Congestion Control Protocol’s connection management procedures using the sweep-line method

State space explosion is a key problem in the analysis of finite state systems. The sweep-line method is a state exploration method which uses a notion of progress to allow states to be deleted from memory when they are no longer required. This reduces the peak number of states that need to be stored, while still exploring the full state space. The technique shows promise but has never achieved reductions greater than about a factor of 10 in the number of states stored in memory for industrially relevant examples. This paper discusses sweep-line analysis of the connection management procedures of a new Internet standard, the Datagram Congestion Control Protocol (DCCP). As the intuitive approaches to sweep-line analysis are not effective, we introduce new variables to track progress. This creates further state explosion. However, when used with the sweep-line, the peak number of states is reduced by over two orders of magnitude compared with the original. Importantly, this allows DCCP to be analysed for larger parameter values. Somsak Vanit-Anunchai was partially supported by an Australian Research Council Discovery Grant (DP0559927) and Suranaree University of Technology. Guy Edward Gallasch was supported by an Australian Research Council Discovery Grant (DP0559927).