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.     

Multi-grid domain decomposition approach for solution of Navier–Stokes equations in primitive variable form

A new multi-grid (two-grid) pseudospectral element method has been carried out for solution of incompressible flow in terms of primitive variable formulation. The main objective of the proposed method is to apply the multi-grid technique solving the incompressible flow problems associated with three commonly encountered multi-grid environments. In domain decomposition terminology, it includes (I) partially overlapped subdomains, each of which has same types of grids; (II) partially overlapped subdomains, each of which has different types of grids; (III) local adaptive subdomains fully overlapped with the original computational domain (composite grids). The approach for flow problems, complex geometry or not, is to first divide the computational domain into a number of subdomains with the inter-overlapping area (partially or fully overlapped). In categories I and II, the fine-grid or coarse-grid subdomains can be defined by their representation, while in category III the fine-grid or coarse-grid subdomains are defined as usual. Next, implement the Schwarz Alternating Procedure (SAP) to exchange the data among subdomains, where the coarse-grid correction is used to remove the high frequency error that occurs when the data interpolation from the fine-grid subdomain to the coarse-grid subdomain is conducted. The strategy behind the coarse-grid correction is to adopt the operator of the divergence of velocity field, which intrinsically links the pressure equation, into this process. The solution of each subdomain can be efficiently solved by the direct (or iterative) eigenfunction expansion technique or preconditioned method with the least storage requirement, i.e. O(N²) in 2-D. Numerical results of (i) driven cavity flow (Re = 100,400) with Cartesian grids (category I) in each subdomain, (ii) driven cavity flow (Re = 3200) with local adaptive grids (category III) in each subdomain, and (iii) flow over a cylinder (Re = 250) with ‘O’ grids in one subdomain and Cartesian grids in another (category II) will be presented in the paper to account for the versatility of the proposed multi-grid method.     

Sliding wear behavior of salt bath nitrocarburized medium carbon steel

Salt bath nitrocarburizing is a well-known thermochemical diffusion process for enhancing the tribological and corrosion properties of ferrous components. The current work describes the role of a compound layer developed during nitrocarburizing, both in the ferritic and austenitic regimes of Fe-N-C system, on the sliding wear behavior of a medium carbon steel. The wear behavior of the nitrocarburized steel discs was assessed by the pin-on-disc tests (ASTM G 99-99) under different normal loads running against a hardened SAE52100 pin. It was observed that the compound layer on the surface not only controlled the wear rate but also resisted the adhesive wear/transfer of material from pin to disc, aside from providing low-friction coefficients.     

Hydration Study of the System Ca3Al2O6–CaSO4· 2H2O–Ca(OH)2–H2O with and without Citric Acid

Hydration occurring in the system Ca₃Al₂O₆–CaSO₄· 2H₂O–Ca(OH)₂–H₂O has been studied at different temperatures and it was found that the reactions are diffusion controlled. The kinetic data obeyed Jander's equation and the rate of reaction increased with increasing temperature. X-ray diffraction studies and calorimetric measurements show that when gypsum is consumed, ettringite is converted into monosulfate. The rate of this conversion also increased with the increasing temperature and decreased in the presence of citric acid. Spectroscopic studies showed that there was some interaction between citric acid and the cement and that the product of hydration is of colloidal nature. Zeta potential measurements show that retardation of Ca₃Al₂O₆ hydration in the presence of gypsum and Ca(OH)₂ is not due to SO²⁻₄ adsorption. Electrical conductivity and thermoelectric potential measurements of solid Ca₃Al₂O₆ show that Ca₃Al₂O₆ is an n -type semiconductor and contains defects. The retardation of Ca₃Al₂O₆ may be due to poisoning of reaction sites by gypsum and Ca(OH)_2.     

Tensor Clustering for Rendering Many‐Light Animations

Rendering animations of scenes with deformable objects, camera motion, and complex illumination, including indirect lighting and arbitrary shading, is a long‐standing challenge. Prior work has shown that complex lighting can be accurately approximated by a large collection of point lights. In this formulation, rendering of animation sequences becomes the problem of efficiently shading many surface samples from many lights across several frames. This paper presents a tensor formulation of the animated many‐light problem, where each element of the tensor expresses the contribution of one light to one pixel in one frame. We sparsely sample rows and columns of the tensor, and introduce a clustering algorithm to select a small number of representative lights to efficiently approximate the animation. Our algorithm achieves efficiency by reusing representatives across frames, while minimizing temporal flicker. We demonstrate our algorithm in a variety of scenes that include deformable objects, complex illumination and arbitrary shading and show that a surprisingly small number of representative lights is sufficient for high quality rendering. We believe out algorithm will find practical use in applications that require fast previews of complex animation.     

Mobile service oriented architectures for NN-queries

The ever-increasing number of mobile device users has also raised the users’ expectation of mobile services accordingly. This phenomenon has given pressures to the mobile service providers to improve their services in order to stay competitive in the market. The service oriented approach is seen to be a promising scheme for mobile services. This paper presents mobile service oriented architectures for Nearest-Neighbor (NN) queries that are classified into five categories, namely (i) intermittent query mobile services, (ii) continuous query mobile services, (iii) context-aware mobile services, (iv) continuous moving object query mobile services, and (v) data broadcast mobile services. These services incorporate query, location and context-aware services, ontological context model, and broadcast. The proposed architectures are concerned with mobile services for clients on the move requesting services based on their current location, which is arguably the most important feature in a wireless environment. Furthermore, we also discuss the Quality-of-Service (QoS) requirement for mobile services in which request latency time is one of the most important parameters to consider. Some analytical models for query latency measurement are presented and the results are compared with the simulation experiments.     

Trusted consensus protocol for blockchain networks based on fuzzy inference system

The Journal of Supercomputing - Blockchain technology with its inherent security features revolutionizes the field of distributed networks and has become one of the significant areas of research....     

Incorporating linear programing and life cycle thinking into environmental sustainability decision-making: a case study on anchovy canning industry

Life cycle assessment (LCA) is a powerful tool to support environmental informed decisions among product and process alternatives. LCA results reflect the process stage contributions to several environmental impacts, which should be made mutually comparable to help in the decision-making process. Aggregated environmental indexes enable the translation of this set of metrics into a one final score, by defining the attached weights to impacts. Weighting values reflect the corresponding relevance assigned to each environmental impact. Current weighing schemes are based on pre-articulation of preferences, without considering the specific features of the system under study. This paper presents a methodology that combines LCA methodology and linear programming optimisation to determine the environmental improvement actions that conduct to a more sustainable production. LCA was applied using the environmental sustainability assessment methodology to obtain two main indexes: natural resources (NR) and environmental burdens (EB). Normalised indexes were optimised to determine the optimal joint of weighting factors that lead to an optimised global Environmental Sustainability Index. The proposed methodology was applied to a food sector, in particular, to the anchovy canning industry in Cantabria Region (Northern Spain). By maximising the objective function composed of NR and EB variables, it is possible to find the optimal joint of weights that identify the best environmental sustainable options. This study proves that LCA can be applied in combination with linear programing tools as a part of the decision-making process in the development of more sustainable processes and products.