Sustainable ammonia production through process synthesis and global optimization

Current ammonia production technologies have a significant carbon footprint. In this study, we present a process synthesis and global optimization framework to discover the efficient utilization of renewable resources in ammonia production. Competing technologies are incorporated in a process superstructure where biomass, wind, and solar routes are compared with the natural gas-based reference case. A deterministic global optimization-based branch-and-bound algorithm is used to solve the resulting large-scale nonconvex mixed-integer nonlinear programming problem (MINLP). Case studies for Texas, California, and Iowa are conducted to examine the effects of different feedstock prices and availabilities. Results indicate that profitability of ammonia production is highly sensitive to feedstock and electricity prices, as well as greenhouse gas (GHG) restrictions. Under strict 75% GHG reductions, biomass to ammonia route is found to be competitive with natural gas route, whereas wind and solar to ammonia routes require further improvement to compete with those two routes. © 2018 American Institute of Chemical Engineers AIChE J, 65: e16498 2019     

Relationship Between the Thermodynamic Parameters,Structure, and Anticorrosion Properties of Al-Zr-Ni-Fe-Y Alloys

Metallurgical and Materials Transactions A - The influence of the chemical composition on the crystallization process, amorphous phase formation, and the anticorrosion properties of Al-Zr-Ni-Fe-Y...     

Modelling of chromatic contrast for retrieval of wallpaper images

Colour remains one of the key factors in presenting an object and, consequently, has been widely applied in retrieval of images based on their visual contents. However, a colour appearance changes with the change of viewing surroundings, the phenomenon that has not been paid attention yet while performing colour‐based image retrieval. To comprehend this effect, in this article, a chromatic contrast model, CAMcc, is developed for the application of retrieval of colour intensive images, cementing the gap that most of existing colour models lack to fill by taking simultaneous colour contrast into account. Subsequently, the model is applied to the retrieval task on a collection of museum wallpapers of colour‐rich images. In comparison with current popular colour models including CIECAM02, HSI and RGB, with respect to both foreground and background colours, CAMcc appears to outperform the others with retrieved results being closer to query images. In addition, CAMcc focuses more on foreground colours, especially by maintaining the balance between both foreground and background colours, while the rest of existing models take on dominant colours that are perceived the most, usually background tones. Significantly, the contribution of the investigation lies in not only the improvement of the accuracy of colour‐based image retrieval but also the development of colour contrast model that warrants an important place in colour and computer vision theory, leading to deciphering the insight of this age‐old topic of chromatic contrast in colour science. © 2014 Wiley Periodicals, Inc. Col Res Appl, 40, 361–373, 2015     

Chemical-Shift Perturbations Reflect Bile Acid Binding to Norovirus Coat Protein: Recognition Comes in Different Flavors

Bile acids have been reported as important cofactors promoting human and murine norovirus (NoV) infections in cell culture. The underlying mechanisms are not resolved. Through the use of chemical shift perturbation (CSP) NMR experiments, we identified a low-affinity bile acid binding site of a human GII.4 NoV strain. Long-timescale MD simulations reveal the formation of a ligand-accessible binding pocket of flexible shape, allowing the formation of stable viral coat protein–bile acid complexes in agreement with experimental CSP data. CSP NMR experiments also show that this mode of bile acid binding has a minor influence on the binding of histo-blood group antigens and vice versa. STD NMR experiments probing the binding of bile acids to virus-like particles of seven different strains suggest that low-affinity bile acid binding is a common feature of human NoV and should therefore be important for understanding the role of bile acids as cofactors in NoV infection.     

Deliberately Losing Control of C−H Activation Processes in the Design of Small-Molecule-Fragment Arrays Targeting Peroxisomal Metabolism

Combined photochemical arylation, “nuisance effect” (S_NAr) reaction sequences have been employed in the design of small arrays for immediate deployment in medium-throughput X-ray protein–ligand structure determination. Reactions were deliberately allowed to run “out of control” in terms of selectivity; for example the ortho-arylation of 2-phenylpyridine gave five products resulting from mono- and bisarylations combined with S_NAr processes. As a result, a number of crystallographic hits against NUDT7, a key peroxisomal CoA ester hydrolase, have been identified.