Facial-sketch Synthesis: A New Challenge

Machine Intelligence Research - This paper aims to conduct a comprehensive study on facial-sketch synthesis (FSS). However, due to the high cost of obtaining hand-drawn sketch datasets, there is a...     

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.     

The effectiveness of adaptive versus non-adaptive learning with digital educational games

For the training of academic skills, digital educational games with integrated adaptivity are promising. Adaptive games are considered superior to non-adaptive games, because they constantly assess children's performance, and accordingly adapt the difficulty of the tasks corresponding to the children's individual level. However, empirical evidence with regard to the effectivity of adaptive compared to non-adaptive games is limited. A study was conducted with 191 children from the third year of Kinder garten who were enrolled in one of three conditions, that is, playing an adaptive version of the reading game (RG), a non-adaptive version of the RG or training with pen-and-paper exercises. In all three conditions, children trained emergent reading (phonological awareness and letter knowledge) once a week for 30 min over a period of 5 weeks. Children's performance on cognitive (phonological awareness, letter knowledge, reading fluency) and non-cognitive (motivation, self-concept) factors was assessed. Results revealed a significant improvement in phonological awareness and letter knowledge in all conditions. However, no differences between the conditions were observed with respect to children's improvement on phonological awareness and letter knowledge or on their post-test scores for reading fluency. With regard to motivation and self-concept, again, no differences in these non-cognitive factors were observed across conditions.     

Controlling thickness to tune performance of high-mobility transparent conducting films deposited from Ga-doped ZnO ceramic target

Structure modification has been found to tune significantly the transparent-conducting performance, especially mobility and conductivity of hydrogenated Ga-doped ZnO (HGZO) films. The strong correlation between film thickness and mobility of the films is revealed. The mobility increases quickly with increasing the thickness from 350 to 900 nm, and then tends to be saturated at further thicknesses. A higher mobility than 50 cm²/Vs can be achieved, which is an extra-high value for polycrystalline ZnO films deposited by using the sputtering technique. The thickness-dependent mobility originates from scatterings on grain boundaries and dislocation-induced defects controlled by thin-film growth. Based on the Volmer-Weber model, an expansion model is built up to describe the thickness-dependent crystal growth of the HGZO films, especially at the thick films. As a result, the 800 nm-thick HGZO film obtains the highest performance with high mobility of 51.5 cm²/Vs, low resistivity of 5.3 × 10^?4 Ωcm, and good transmittance of 83.3 %.     

Advanced Surface of Fibrous Activated Carbon Immobilized with FeO/TiO2 for Photocatalytic Evolution of Hydrogen under Visible Light

FeO-doped TiO₂ nanoparticle photocatalysts were immobilized onto the surface of fibrous activated carbon (ACF) via a sol-gel process. As an adsorbent and photocatalyst, FeO-TiO₂ on immobilized ACFs (FeO-TiO₂/ACF) greatly improved the photocatalysis rate of hydrogen production as compared with pure TiO₂ and ACF-TiO₂ under UV irradiation and visible light. The addition of ACFs surface significantly reduced the photogenerated pairs of electrons-hole recombination, thereby promoting the photocatalysis action of doped photo-metal oxides of FeO-TiO₂. Co-doping of FeO onto the lattice of the TiO₂ approach can improve the absorption activity of visible light through photo-metal oxide of TiO₂ and further enhance hydrogen production under visible light. The photocatalytic fabrics (FeO-TiO₂/ACF) were effortlessly split out from the experimental solution for re-utilization and exhibited high stability even after five complete regeneration cycles.     

Bench- and pilot-scale sludge electrodewatering in a diaphragm filter press.

Electrodewatering is a technique in which pressure dewatering is combined with electrokinetic effects to realize an improved solid/liquid separation and hence increased filter cake dry matter contents. In order to be energy efficient, it is shown that sludge should be dewatered by pressure dewatering to a high extent prior to electric field application, and a sufficient contact time for the electric field must be guaranteed. In order to realize these goals, a bench- and pilot-scale diaphragm filter press suited for electrodewatering were constructed for treatment of sewage and other types of sludges. It was shown that electrodewatering of sludge is a feasible technique, especially for biological sludge types. Other types of sludge are less suited for electrodewatering because of the restricted improvements that can be realized in cake dry matter content and the high electric energy consumption. Furthermore, it was shown in pilot-scale tests that the use of a diaphragm filter press with electrodewatering facilities was very well suited to deliver dry filter cakes of sewage sludge at a moderate energy consumption. Depending on local market prices for investment, operating and sludge disposal costs, this technology may therefore lead to important savings in the sludge management process.