Abstract: Sustainable Materials Management (SMM) strategies, such as reuse, recycling and energy recovery aim, to capture more of the embedded resource or material value in products and waste streams. Reuse, recycling and energy recovery are existing activities in every society but they are poorly reflected in official statistics. Reaching higher levels of reuse, recycling and energy recovery may provide economic and environmental opportunities (i.e., in terms of GDP, jobs, reduced impacts), but not all options will have a net win-win-win property in practice, as they reduce the need for producing new commodities. In open economies, many primary resources, components and products are imported from abroad, and many goods produced are exported abroad. This paper describes a top-down methodology for estimating the substitution potential of intensifying specific SMM-strategies and material efficiency strategies. We combined both regional and multi-regional EE-IO (environmentally extended input-output) models to link industrial sectors to SMM-strategies. Our method enables us to compare the different SMM and material efficiency strategies in terms of the maximum available budgets for reaching them on a break even basis, maximum savings in global warming emissions and substituted employment effects, both through a regional and global perspective. We add a case on Flanders (Northern region in Belgium) to illustrate the methodology. Flanders is currently developing a policy for SMM. Selecting new regional actions for a Sustainable Materials Management policy can benefit from a good understanding of the international entangled value chains. It is important to understand how much of the chain is within reach of domestic policies and also to assess the consequences in terms of potential winners and losers, regarding GDP, jobs and environmental impacts, both domestically and abroad. We illustrated the potential outcomes for Flanders from four generic SMM-strategies: energy recovery, food waste prevention, recycling and reuse. From a strict regional self-interest perspective, it is preferable to substitute foreign value chains with local economic activities. Reuse creates by far the largest budget for new activities to realize the strategy (31.2% of Flemish GDP compared to 8.3% for food waste prevention, 6.2% for energy recovery and 4.2% for recycling). All four strategies have similar and significant potentials to reduce greenhouse gas emissions. However, food waste prevention and reuse have higher potentials to reduce Flemish territorial GHG-emissions. From a pure Flemish employment perspective, the energy recovery and recycling strategies could replace the fewest Flemish jobs, and from a global perspective, all strategies most likely imply losses of jobs abroad. (C) 2015 Elsevier B.V. All rights reserved.

Abstract: During long-term extra-terrestrial missions, food is limited and waste is generated. By recycling valuable nutrients from this waste via regenerative life support systems, food can be produced in space. Astronauts' urine can, for instance, be nitrified by micro-organisms into a liquid nitrate fertilizer for plant growth in space. Due to stringent conditions in space, microbial communities need to be be defined (gnotobiotic); therefore, synthetic rather than mixed microbial communities are preferred. For urine nitrification, synthetic communities face challenges, such as from salinity, ureolysis, and organics. In this study, a synthetic microbial community containing an AOB (Nitrosomonas europaea), NOB (Nitrobacter winogradskyi), and three ureolytic heterotrophs (Pseudomonas fluorescens, Acidovorax delafieldii, and Delftia acidovorans) was compiled and evaluated for these challenges. In reactor 1, salt adaptation of the ammonium-fed AOB and NOB co-culture was possible up to 45 mS cm(-1), which resembled undiluted nitrified urine, while maintaining a 44 +/- 10 mg NH4+-N L-1 d(-1) removal rate. In reactor 2, the nitrifiers and ureolytic heterotrophs were fed with urine and achieved a 15 +/- 6 mg NO3--N L-1 d(-1) production rate for 1% and 10% synthetic and fresh real urine, respectively. Batch activity tests with this community using fresh real urine even reached 29 +/- 3 mg N L-1 d(-1). Organics removal in the reactor (69 +/- 15%) should be optimized to generate a nitrate fertilizer for future space applications. (C) 2019 Elsevier GmbH. All rights reserved.

Abstract: Solar energy plays an important role in solving serious environmental
problems and meeting the high energy demand. However, the lack of suitable
materials hinders further progress of this technology. Here, we present the largest
inorganic solar cell material search till date using density functional theory (DFT) and
machine-learning approaches. We calculated the spectroscopic limited maximum
efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097
nonmetallic materials and identified 1997 candidates with an SLME higher than 10%,
including 934 candidates with a suitable convex-hull stability and an effective carrier
mass. Screening for two-dimensional-layered cases, we found 58 potential materials
and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar
cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www.
ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis.

Abstract: Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band.

Abstract: The development of sensor materials of which gas sensitivity activates under light illumination is of great importance for the design of portable gas analyzers with low power consumption. In the present work a ZnO/CsPbBr3 nanocomposite based on nanocrystalline ZnO and colloidal cubic-shaped perovskite CsPbBr3 nanocrystals (NCs) capped by oleic acide and oleylamine was synthesized. The individual materials and obtained nanocomposite are characterized by x-ray diffraction, low-temperature nitrogen adsorption, x-ray photoelectron spectroscopy, high angle annular dark field scanning transmission electron microscopy with energy-dispersive Xray spectroscopy mapping and UV-vis absorption spectroscopy. The spectral dependence of the photoconductivity of the ZnO/CsPbBr3 nanocomposite reveals a well-defined peak that strongly correlates with the its optical absorption spectrum. The nanocomposite ZnO/CsPbBr3 shows enhanced photoresponse under visible light illumination (lambda(max) = 470 nm, 8 mW/cm(2)) in air, oxygen and argone, compared with pure nanocrystalline ZnO. Under periodic illumination in the temperature range of 25-100 degrees C, the ZnO/CsPbBr3 nanocomposite shows a sensor response to 0.5-3.0 ppm NO2, unlike pure nanocrystalline ZnO matrix, which demonstrates sensor sensitivity to NO2 under the same conditions above 100 degrees C. The effects of humidity on the sensor signal and photoresponse are also discussed.

Abstract: This work reports the study of photoconductivity and visible light activated room temperature gas sensors properties of nanocrystalline ZnO thick films sensitized with colloidal CdSe quantum dots (QDs). Nanocrystalline zinc oxide (ZnO) was synthesized by the precipitation method. Colloidal CdSe quantum dots were obtained by high temperature colloidal synthesis. Sensitization was effectuated by three different procedures including direct adsorption of CdSe QDs stabilized with oleic acid on ZnO surface, anchoring to the ZnO surface through a bifunctional molecule of mercaptopropionic acid (MPA), and coating of CdSe QDs with a monolayer of MPA with subsequent adsorption on ZnO surface. Sensor measurements demonstrated that obtained QD CdSe/ZnO nanocomposites can be used for NO2 detection under visible (green) light illumination at room temperature without any thermal heating. (C) 2014 Elsevier B.V. All rights reserved.

Abstract: Synthetic glucocorticoids (GC) are the mainstay therapy for treatment of acute and chronic inflammatory disorders. Due to the high adverse effects associated with long-term use, GC pharmacology has focused since the nineties on more selective GC ligand-binding strategies, classified as selective glucocorticoid receptor (GR) agonists (SEGRAs) or selective glucocorticoid receptor modulators (SEGRMs). In the current study, GSK866 analogs with electrophilic covalent-binding warheads were developed with potential SEGRA properties to improve their clinical safety profile for long-lasting topical skin disease applications. Since the off-rate of a covalently binding drug is negligible compared to that of a non-covalent drug, its therapeutic effects can be prolonged and typically, smaller doses of the drug are necessary to reach the same level of therapeutic efficacy, thereby potentially reducing systemic side effects. Different analogs of SEGRA GSK866 coupled to cysteine reactive warheads were characterized for GR potency and selectivity in various biochemical and cellular assays. GR- and NFκB-dependent reporter gene studies show favorable anti-inflammatory properties with reduced GR transactivation of two non-steroidal GSK866 analogs UAMC-1217 and UAMC-1218, whereas UAMC-1158 and UAMC-1159 compounds failed to modulate cellular GR activity. These results were further supported by GR immuno-localization and S211 phospho-GR western analysis, illustrating significant GR phosphoactivation and nuclear translocation upon treatment of GSK866, UAMC-1217, or UAMC-1218, but not in case of UAMC-1158 or UAMC-1159. Furthermore, mass spectrometry analysis of tryptic peptides of recombinant GR ligand-binding domain (LBD) bound to UAMC-1217 or UAMC-1218 confirmed covalent cysteine-dependent GR binding. Finally, molecular dynamics simulations, as well as glucocorticoid receptor ligand-binding domain (GR-LBD) coregulator interaction profiling of the GR-LBD bound to GSK866 or its covalently binding analogs UAMC-1217 or UAMC-1218 revealed subtle conformational differences that might underlie their SEGRA properties. Altogether, GSK866 analogs UAMC-1217 and UAMC-1218 hold promise as a novel class of covalent-binding SEGRA ligands for the treatment of topical inflammatory skin disorders.

Abstract: A series of gold-ruthenium bimetallic catalysts of increasing Au:Ru molar ratios supported on a Ce0.62Zr0.38O2 mixed oxide are prepared and their structural and chemical features characterized by a combination of macroscopic and atomic-scale techniques based on scanning transmission electron microscopy. The influence of the temperature of the final reduction treatment used as activation step (350-700 degrees C range) is also investigated. The preparation method used allows catalysts to be successfully prepared where a major fraction of the metal nanoparticles is in the size range below 5 nm. The structural complexities characteristic of this type of catalysts are evidenced, as well as the capabilities and limitations of both the macroscopic and microscopic techniques in the characterization of the system of metal nanoparticles. A positive influence of the addition of Ru on both the resistance against sintering and the catalytic performance of the starting supported Au catalyst is evidenced.

Abstract: Polycrystalline samples of CaLn(2)Ni(2)WO(9) (Ln=La, Pr, Nd) have been synthesized and characterised by a combination of X-ray and neutron diffraction, electron microscopy and magnetometry. Each composition adopts a perovskite-like structure with a similar to 5.50, b similar to 5.56, c similar to 7.78 angstrom beta similar to 90.1 degrees in space group P2(1)/n. Of the two crystallographically distinct six-coordinate sites, one is occupied entirely (Ln=Pr) or predominantly (Ln=La, Nd) by Ni2+ and the other by Ni2+ and W6+ in a ratio of approximately 1:2. None of the compounds shows long-range magnetic order at 5 K. The magnetometry data show that the magnetic moments of the Ni2+ cations form a spin glass below 30 K in each case. The Pr3+ moments in CaPr2Ni2WO9 also freeze but the Nd3+ moments in CaNd2Ni2WO9 do not. This behaviour is contrasted with that observed in other (A,A')B2B'O-9 perovskites.

Abstract: Polycrystalline samples of La3Ni2NbO9 and La3Ni2TaO9 have been characterised by X-ray and neutron diffraction, electron microscopy, magnetometry and muon spin relaxation (mu SR); the latter technique was also applied to La3Ni2SbO9. On the length scale of a neutron diffraction experiment, the six-coordinate sites of the monoclinic perovskite structure are occupied in a 1:1 ordered manner by Ni and a random 1/3Ni/2/3B' mixture. Electron microscopy demonstrated that this 1:1 ordering is maintained over microscopic distances, although diffuse scattering indicative of short-range ordering on the mixed site was observed. No magnetic Bragg scattering was observed in neutron diffraction patterns collected from La3Ni2B'O-9 (B' = Nb or Ta) at 5 K although in each case mu SR identified the presence of static spins below 30 K. Magnetometry showed that La3Ni2NbO9 behaves as a spin glass below 29 K but significant short-range interactions are present in La3Ni2NbO9 below 85 K. The contrasting properties of these compounds are discussed in terms of their microstructure.

Abstract: Piezoelectricity is considered to be one of the key functionalities in biomaterials to boost bone tissue regeneration, however, integrating biocompatibility, biodegradability and 3D structure with pronounced piezoresponse remains a material challenge. Herein, novel hybrid biocompatible 3D scaffolds based on biodegradable poly(3-hydroxybutyrate) (PHB) and reduced graphene oxide (rGO) flakes have been developed. Nanoscale insights revealed a more homogenous distribution and superior surface potential values of PHB fibers (33 +/- 29 mV) with increasing rGO content up to 1.0 wt% (314 +/- 31 mV). The maximum effective piezoresponse was detected at 0.7 wt% rGO content, demonstrating 2.5 and 1.7 times higher out-of-plane and in-plane values, respectively, than that for pure PHB fibers. The rGO addition led to enhanced zigzag chain formation between paired lamellae in PHB fibers. In contrast, a further increase in rGO content reduced the alpha-crystal size and prevented zigzag chain conformation. A corresponding model explaining structural and molecular changes caused by rGO addition in electrospun PHB fibers is proposed. In addition, finite element analysis revealed a negligible vertical piezoresponse compared to lateral piezoresponse in uniaxially oriented PHB fibers based on alpha-phase (P2(1)2(1)2(1) space group). Thus, the present study demonstrates promising results for the development of biodegradable hybrid 3D scaffolds with an enhanced piezoresponse for various tissue engineering applications.