Evolutionary neighborhood discovery algorithm for agricultural routing planning in multiple fields

Annals of Operations Research - In recent years, operations research in agriculture has improved the harvested yield, reduced the cost and time required for field operations, and maintained...     

Does nanoclay addition always lead to amelioration? Dual effects of the nanoclay on the PA‐6/EVOH/SEBS ternary blends

This work presents the investigation of properties of polyamide‐6 (PA‐6)/ethylene vinyl alcohol (EVOH)/styrene‐ethylene‐butylene‐styrene (SEBS) ternary blends and related nanocomposites with nanoclays. In this way, the effect of the mixing protocol and nanoclay type on the morphology, mechanical, and rheological properties of the blends was comprehensively studied. Scanning electron microscopy (SEM) observation revealed that, for the neat ternary blends, core‐shell droplets were formed in which SEBS droplets were encapsulated by EVOH phase in the PA‐6 matrix. In this regard, experimental observations were compared and discussed with the predictions of phenomenological models. According to the X‐ray diffraction analysis, the distribution and degree of dispersion of the nanoclays were significantly influenced by mixing protocol. It was demonstrated that competition between the intrinsic effect of the nanoclay on the physical properties and its inhibiting effect on the interactions between PA‐6 and EVOH phases led to some interesting observations for the rheological and mechanical properties of the ternary blends. The results revealed that optimum properties could be obtained by selecting appropriate nanoclay and mixing protocol.     

Superior performance of the machine-learning GAP force field for fullerene structures

Structural Chemistry - Carbon force fields are widely used for obtaining structural properties of carbon nanomaterials. We evaluate the performance of a wide range of carbon force fields for...     

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde

Crotonaldehyde, a common environmental pollutant and product of endogenous lipid peroxidation, reacts with guanine to form DNA adducts with pronounced genotoxicity and mutagenicity. Here, we explore the molecular mechanism of this adduct formation using double-hybrid density functional theory methods. The reaction can be envisaged to occur in a two-step fashion via an aza-Michael addition leading to an intermediate ring-open adduct followed by a cyclization reaction giving the mutagenic ring-closed adduct. We find that (i) a 1,2-type addition is favored over a 1,4-type addition for the aza-Michael addition, and (ii) an initial tautomerization of the guanine moiety in the resulting ring-open adduct significantly reduces the barrier toward cyclization compared to the direct cyclization of the ring-open adduct in its keto-form. Overall, the aza-Michael addition is found to be rate-determining. We further find that participation of a catalytic water molecule significantly reduces the energy barriers of both the addition and cyclization reaction. © 2018 Wiley Periodicals, Inc.     

Using a virtual skeleton to increase printability of topology optimized design for industry-class applications

This article broadens the scheme previously developed to associate topology optimization with additive manufacturing through the use of a virtual skeleton, consisting in solving the same physical problem with a discrete approach and then with a continuum one. This procedure for 3D designs is applied to various domain geometries, to demonstrate its pertinence on high-resolution industrial cases. An algorithm searching for the best printing direction, exploring the solid angle, is also described and validated; the surface-shaped presentation of the result allows immediate understanding of the influence of the discrete problem parameters, while its running time is much lower than a unique continuum optimization simulation, which proves the attractiveness of the method. In the three examples studied, the procedure outputs exhibit greater printability than the ones produced by traditional methods in each of the printing direction tested, albeit responsibility is left to the final user to choose his best trade-off. Furthermore, the unprintable zones are readily displayed to be either reworked or supported. Explanations about increase of convergence likelihood on discrete structures despite the geometry complexity of an industrial application are also provided and demonstrated.     

Vortex Shedding: A Review on Flat Plate

Flat plates, both single and in tandem or side by side arrangement, are widely used in many engineering applications. Despite vast investigations of the flow structures and wakes downstream of these bluff bodies, this unsteady phenomenon yet remains a fundamental issue in many industrial applications. This paper reviews the state of the art concerning the flow over flat plates in different arrangements focusing on plates normal to the flow. Turbulent wake regions are discussed for the flat plates in side by side or tandem arrangement. Numerical studies are reviewed with emphasis on the realized turbulent models. The effect of the chosen turbulence model on the prediction of the wake region is discussed.     

Determination of Nanoparticle Macrotransport Coefficients from Pore Scale Processes

Nanoparticle transport in porous media is modeled using a hierarchical set of differential equations corresponding to pore scale and macroscale. At the pore scale, movement and interaction of a single particle with a solid matrix is modeled using the advection–dispersion–sorption equation. A single nanoparticle entering the space encounters viscous, diffusion and surface forces. Surface forces (electrostatic and van der Waals forces) between nanoparticles and mineral grains appear as sorption propensity on solid matrix boundary condition. These local events are then transformed into a macroscale continuum by imposing periodic boundary conditions for contiguous unit cells representing porous media and using a scheme of moment analysis. At the macroscale, propagation and retention of particles are characterized by three position-independent coefficients: mean nanoparticle velocity vector \({\bar{\mathbf{U}}}^*\), macroscopic dispersion coefficient \({\bar{\mathbf{D}}}^*\), and mean nanoparticle retention rate constant \({\bar{K}}^*\). The modeling results are validated with a set of nanoparticle transport tests in porous microchips. We also present simulations of realistic porous media, where an actual image of sandstone samples is processed into binary tones. The representative unit cells are constructed from the resulting binary image by searching for areas within the sample with maximum similarities to the whole sample in terms of porosity and specific surface area, which are found to show strong correlations with the resulting \({\bar{\mathbf{U}}}^*\) and \({\bar{K}}^*\), respectively.     

Caesium carbonate supported on hydroxyapatite‐encapsulated Ni0.5Zn0.5Fe2O4 nanocrystallites as a novel magnetically basic catalyst for the one‐pot synthesis of pyrazolo[1,2‐b]phthalazine‐5,10‐diones

A novel nanomagnetic basic catalyst of caesium carbonate supported on hydroxyapatite‐coated Ni_0.5Zn_0.5Fe₂O₄ magnetic nanoparticles (Ni_0.5Zn_0.5Fe₂O₄@HAP‐Cs₂CO₃) was prepared. This new catalyst was fully characterized using Fourier transform infrared spectroscopy, transmission and scanning electron microscopy, X‐ray diffraction and vibrating sample magnetometry techniques, and then the catalytic activity of this catalyst was investigated in the synthesis of 1H‐pyrazolo[1,2‐b]phthalazine‐5,10‐dione derivatives. Also, Ni_0.5Zn_0.5Fe₂O₄@HAP‐Cs₂CO₃ could be reused at least five times without significant loss of activity and could be recovered easily by applying an external magnet. Thus, the developed nanomagnetic catalyst is potentially useful for the green and economic production of organic compounds. Copyright © 2015 John Wiley & Sons, Ltd.