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.     

Interfacial microstructure and mechanical properties of Ti3SiC2 ceramic and TC11 alloy joint diffusion bonded with a Cu interlayer

Reliable joints of Ti₃SiC₂ ceramic and TC11 alloy were diffusion bonded with a 50 μm thick Cu interlayer. The typical interfacial structure of the diffusion boned joint, which was dependent on the interdiffusion and chemical reactions between Al, Si and Ti atoms from the base materials and Cu interlayer, was TC11/α-Ti + β-Ti + Ti₂Cu + TiCu/Ti₅Si₄ + TiSiCu/Cu(s, s)/Ti₃SiC₂. The influence of bonding temperature and time on the interfacial structure and mechanical properties of Ti₃SiC₂/Cu/TC11 joint was analyzed. With the increase of bonding temperature and time, the joint shear strength was gradually increased due to enhanced atomic diffusion. However, the thickness of Ti₅Si₄ and TiSiCu layers with high microhardness increased for a long holding time, resulting in the reduction of bonding strength. The maximum shear strength of 251 ± 6 MPa was obtained for the joint diffusion bonded at 850 °C for 60 min, and fracture primarily occurred at the diffusion layer adjacent to the Ti₃SiC₂ substrate. This work provided an economical and convenient solution for broadening the engineering application of Ti₃SiC₂ ceramic.     

Shared human–robot path following control of an unmanned ground vehicle

This paper considers the shared path following control of an unmanned ground vehicle by a single person. A passive measure of human intent is used to blend the human and machine inputs in a mixed initiative approach. The blending law is combined with saturated super-twisting sliding mode speed and heading controllers, so that exogenous disturbances can be counteracted via equivalent control. It is proven that when the proposed blending law is used, the combined control signals from both the human and automatic controller respect the actuator magnitude constraints of the machine. To demonstrate the approach, shared control experiments are performed using an unmanned ground vehicle, which follows a lawn mower pattern shaped path.     

Newly Isolated Animal Pathogen Corynebacterium silvaticum Is Cytotoxic to Human Epithelial Cells

Corynebacterium silvaticum is a newly identified animal pathogen of forest animals such as roe deer and wild boars. The species is closely related to the emerging human pathogen Corynebacterium ulcerans and the widely distributed animal pathogen Corynebacterium pseudotuberculosis. In this study, Corynebacterium silvaticum strain W25 was characterized with respect to its interaction with human cell lines. Microscopy, measurement of transepithelial electric resistance and cytotoxicity assays revealed detrimental effects of C. silvaticum to different human epithelial cell lines and to an invertebrate animal model, Galleria mellonella larvae, comparable to diphtheria toxin-secreting C. ulcerans. Furthermore, the results obtained may indicate a considerable zoonotic potential of this newly identified species.     

Metal chlorides-promoted ammonia absorption of deep eutectic solvent

Ammonia is considered as a promising hydrogen or energy carrier. Ammonia absorption or adsorption is an important aspect for both ammonia removal, storage and separation applications. To these ends, a wide range of solid and liquid sorbents have been investigated. Among these, the deep eutectic solvent (DES) is emerging as a promising class of ammonia absorbers. Herein, we report a novel type of DES, i.e., metal-containing DESs for ammonia absorption. Specifically, the NH₃ absorption capacity is enhanced by ca. 18.1–36.9% when a small amount of metal chlorides, such as MgCl₂, MnCl₂ etc., are added into a DES composed of resorcinol (Res) and ethylene glycol (EG). To our knowledge, the MgCl₂/Res/EG (0.1:1:2) DES outperforms most of the reported DESs. The excellent NH₃ absorption performances of metal–containing DESs have been attributed to the synergy of Lewis acid–base and hydrogen bonding interactions. Additionally, good reversibility and high NH₃/CO₂ selectivity are achieved over the MgCl₂/Res/EG (0.1:1:2) DES, which enables it to be a potential NH₃ absorber for further investigations.     

Quantifying co-creative writing experiences

Collaboration with artificial intelligence (AI) is a growing trend even in the field of creativity. This paper examines which quantitative metrics can be used to comparatively analyse human-computer co-creativity with children. To study this question, 24 schoolchildren of age 10–11 wrote a poem with three co-creative poetry writing processes: a human-computer, a human-human, and a human-human-computer process. The computational participant in the processes was an AI-based application called the Poetry Machine. The children were asked to evaluate their user experience with a 5-point Likert-type questionnaire after each writing process and a comparative questionnaire after finishing all processes. The metrics used in the evaluation were immediate fun, long-term enjoyment, creativity, self-expression, outcome satisfaction, ease of starting and finishing writing, quality of ideas and support from others, and ownership.

Significant differences were found in fun, long-term enjoyment, quality of ideas, support, and ownership. The high number of statistically relevant results was enabled by exposing all participants to all writing processes, and the comparative questionnaire. The human-human-computer process was evaluated the best in long-term enjoyment and the human-computer process the weakest in support and idea quality. Creativity and ease of finishing writing turned out to be outlining metrics for the co-creative processes.     

飞机撞击下高温气冷堆乏燃料厂房损伤研究

本文针对典型高温气冷堆乏燃料厂房在双发商用飞机撞击载荷下的响应及结构完整性开展研究，并探讨结构特性对撞击损伤的影响。对乏燃料厂房及飞机分别建立有限元模型，通过弹体-目标相互作用分析模拟了飞机撞击过程，综合IAEA与NRC的评价准则对乏燃料厂房在飞机撞击下的损伤程度进行评估。数值结果表明：厂房上对应于机身及发动机的撞击位置发生可接受的局部损伤；乏燃料贮存井墙体对于提高构筑物抗飞机撞击能力有重要作用。此外，构筑物外形对损伤有很大影响，圆柱形壳体的抗飞机撞击能力显著强于方形厂房，是核电厂厂房设计的优化方向之一。     

Science fiction reduces the eeriness of android robots: A field experiment

As suggested by the uncanny valley hypothesis, robots that resemble humans likely elicit feelings of eeriness. Based on the psychological model of meaning maintenance, we expected that the uncanny valley experience could be mitigated through a fictional story, due to the meaning-generating function of narratives. A field experiment was conducted, in which 75 participants interacted with the humanlike robot Telenoid. Prior to the interaction, they either read a short story, a non-narrative leaflet about the robot, or they received no preliminary information. Eeriness ratings were significantly lower in the science fiction condition than in both other conditions. This effect was mediated by higher perceived human-likeness of the robot. Our findings suggest that science fiction may provide meaning for otherwise unsettling future technologies.     

Impact behavior and fractographic study of carbon nanotubes grafted carbon fiber-reinforced epoxy matrix multi-scale hybrid composites

Carbon nanotubes are the most promising reinforcement for high performance composites. Multiwall carbon nanotubes were directly grown onto the carbon fiber surface by catalytic thermal chemical vapor deposition technique. Multi-scale hybrid composites were fabricated using the carbon nanotubes grown fibers with epoxy matrix. Morphology of the grown carbon nanotubes was investigated using field emission scanning electron microscopy and transmission electron microscopy. The fabricated composites were subjected to impact tests which showed 48.7% and 42.2% higher energy absorption in Charpy and Izod impact tests respectively. Fractographic analysis of the impact tested specimens revealed the presence of carbon nanotubes both at the fiber surface and within the matrix which explained the reason for improved energy absorption capability of these composites. Carbon nanotubes presence at various cracks formed during loading provided a direct evidence of micro crack bridging. Thus the enhanced fracture strength of these composites is attributed to stronger fiber–matrix interfacial bonding and simultaneous matrix strengthening due to the grown carbon nanotubes.     

The Electron–Phonon Interaction of Low-Dimensional and Multi-Dimensional Materials from He Atom Scattering

Atom scattering is becoming recognized as a sensitive probe of the electron–phonon interaction parameter λ at metal and metal-overlayer surfaces. Here, the theory is developed, linking λ to the thermal attenuation of atom scattering spectra (in particular, the Debye–Waller factor), to conducting materials of different dimensions, from quasi-1D systems such as W(110):H(1 × 1) and Bi(114), to quasi-2D layered chalcogenides, and high-dimensional surfaces such as quasicrystalline 2ML-Ba(0001)/Cu(001) and d-AlNiCo(00001). Values of λ obtained using He atoms compare favorably with known values for the bulk materials. The corresponding analysis indicates in addition, the number of layers contributing to the electron–phonon interaction, which is measured in an atom surface collision.