Lattice Boltzmann simulation of particles agglomeration and rheology in a particulate flow

The dynamics and rheology of particles in a Newtonian fluid subjected to shear are simulated using Lattice Boltzmann Method. A computationally-efficient Smoothed Profile Method is used to resolve fluid-solid interactions, and the Lennard-Jones inter-particle potential is implemented to account for inter-particle forces. The use of a bi-periodic computational domain with Lees-Edward boundary conditions allows simulation for systems consisting of a large number of particles under shear. The method is validated for single and dual particle problems and an analysis is performed for multi-particle problems under a range of shear rates and particle fractions. The introduction of particle-particle interactions, which are physically important in many engineering processes, is found to have a considerable impact on the dynamics, agglomeration and rheology. The total stress exhibits high unsteadiness primarily due to the solid component contribution, at higher particle fractions. The simulations underscore the complex interplay between shear, interparticle forces and agglomeration and the complex dependencies of the rheological properties.     

Heck and oxidative boron Heck reactions employing Pd(II) supported amphiphilized polyethyleneimine‐functionalized MCM‐41 (MCM‐41@aPEI‐Pd) as an efficient and recyclable nanocatalyst

A novel nanocatalyst was developed based on covalent surface functionalization of MCM‐41 with polyethyleneimine (PEI) using [3‐(2,3‐Epoxypropoxy)propyl] trimethoxysilane (EPO) as a cross‐linker. Amine functional groups on the surface of MCM‐41 were then conjugated with iodododecane to render an amphiphilic property to the catalyst. Palladium (II) was finally immobilized onto the MCM‐41@PEI‐dodecane and the resulted MCM‐41@aPEI‐Pd nanocatalyst was characterized by FT‐IR, TEM, ICP‐AES and XPS. Our designed nanocatalyst with a distinguished core‐shell structure and Pd²⁺ ions as catalytic centers was explored as an efficient and recyclable catalyst for Heck and oxidative boron Heck coupling reactions. In Heck coupling reaction, the catalytic activity of MCM‐41@aPEI‐Pd in the presence of triethylamine as base led to very high yields and selectivity. Meanwhile, the MCM‐41@aPEI‐Pd as the first semi‐heterogeneous palladium catalyst was examined in the C‐4 regioselective arylation of coumarin via the direct C‐H activation and the moderate to excellent yields were obtained toward different functional groups. Leaching test indicated the high stability of palladium on the surface of MCM‐41@aPEI‐Pd as it could be recycled for several runs without significant loss of its catalytic activity.     

Method/basis set dependence of NICS values among metallic nano-clusters and hydrocarbons

The influence of various all-electron basis sets and effective core potentials employed along with several DFT functionals (B3LYP, B3PW91, BLYP, BP86 and M06) on the magnitude of nucleus independent chemical shift (NICS) values in different metallic nano-clusters and hydrocarbons is studied. In general, it is demonstrated that the NICS values are very sensitive to the applied method/basis set; however, the method/basis set dependence is more prominent for computed NICS values in transition metal clusters. In hydrocarbons, medium-size basis sets perform roughly similar to large basis sets in most cases. It is also found that NICS(0) values are more sensitive to the method/basis set variation compared to the NICS values computed at 1 or 2 ? above the ring plane. However, in many cases, no broad-spectrum regulation is found for the effect of basis set/method on the magnitude of NICS values. A detailed study showed that bond length alternation in a molecule has an insignificant effect on the magnitude of NICS values so the influence of method/basis sets on the magnitude of NICS values mostly arises from the different predicted ring current intensities at various computational levels.     

The effect of NaCl and Na2SO4 concentration in aqueous phase on the phase inversion temperature O/W nanoemulsions

The effect of NaCl and Na₂SO₄ concentrations in aqueous phase on the phase inversion temperature (PIT) in nanoemulsions of water/Brij30/n-hexadecane system has been studied separately, and then compared. The variation of conductivity with temperature was measured by Cyber Scan PC510 conductivity meter for emulsions with 20 wt% hexadecane and 8 wt% Brij30 concentration and different concentrations of NaCl and Na₂SO₄ in aqueous phase. The results showed that with increasing concentrations of NaCl and Na₂SO₄ in aqueous phase, the PIT of nanoemulsions decreases. The effect of the elevation of concentration on the decrease of PIT was more for Na₂SO₄ in aqueous phase than NaCl with equal concentrations.     

Efficient one-pot synthesis of polyhydroquinoline derivatives using Cs2.5H0.5PW12O40 as a heterogeneous and reusable catalyst in molten salt media

Polyhydroquinoline derivatives have been prepared efficiently in a one-pot synthesis via Hantzsch condensation using Cs_2.5H_0.5PW₁₂O₄₀ as a heterogeneous and reusable catalyst. The present method uses molten salt media instead of hazardous organic solvents. The present methodology offers several advantages such as simple procedure, excellent yields, and a short reaction time.     

Hydroelastic analysis of water impact of flexible asymmetric wedge with an oblique speed

Current paper deals with hydroelastic impact of asymmetric and symmetric wedge sections with oblique speed into calm water. It is aimed to provide a better insight regarding fluid–structure interaction of the wedge sections of a high-speed craft into water in more realistic condition, in the presence of heel angle and oblique speeds. The defined problem is numerically investigated by coupled Finite Volume Method and Finite Element Method under two-way approach consideration. Accuracy of the proposed model is assessed in different steps. The results of current method are compared against previous experimental, numerical and theoretical methods and good agreement is displayed in these comparisons. Subsequently, the method is used in order to examine the fluid and structure behavior during the elastic impact of the wedge into water. Accordingly, four different physical situations are simulated. In the first part, symmetric impact with no oblique speed is simulated. The results of this part show fluctuations in vertical force and pressure of the midpoint during the impact time. Also, the relation of deadrise with deflection and pressure is observed in this part. In the second part, heel angle is also taken into consideration. It is concluded that the pressure and deflections at the right side of the wedge reduce, but these parameters increase at the left side. Moreover, it is observed that, the pressure at the midpoint of the left side of the wedge with deadrise angle of 10°, becomes negative, when the wall of the flexible wedge reaches its largest deflection. It is also observed that, the pressure at left side of the wedge with deadrise angle of 20°, reaches zero. Such behavior does not occur for the wedges of 30° and 45° deadrise angles. In the third part of simulations, oblique water entry of a flexible wedge of 20° deadrise angle is simulated, and no heel angle is considered. Harmonic behavior is observed for the vertical force, horizontal force, pressure of the midpoint and its deflection. First peaks of all of these variables are larger than the second peak. The obtained results lead us to conclude that an increase in oblique speed yields larger deflection and pressure at the right side. Meanwhile, no significant effect is observed for the left side of the wedge. Also, larger oblique speed is found to yield larger forces and angular moment. Final part of simulations involves the oblique water entry of a flexible wedge of 5° heel angle. Comparison of the results in the final part with that of third part, show that heel angle affects the pressure and deflection at both sides of the wedge. It is also observed that pressure and deflections of the left side increase, while those of right side increase. It is also seen that, similar as in the case of no heel angle, an increase in oblique speed leads to an increase of pressure and deflection at the starboard. It also leads to an increase in frequency of the vibration at right side.     

Accurate fourteenth-order methods for solving nonlinear equations

We establish new iterative methods of local order fourteen to approximate the simple roots of nonlinear equations. The considered three-step eighth-order construction can be viewed as a variant of Newton’s method in which the concept of Hermite interpolation is used at the third step to reduce the number of evaluations. This scheme includes three evaluations of the function and one evaluation of the first derivative per iteration, hence its efficiency index is 1.6817. Next, the obtained approximation for the derivative of the Newton’s iteration quotient is again taken into consideration to furnish novel fourteenth-order techniques consuming four function and one first derivative evaluations per iteration. In providing such new fourteenth-order methods, we also take a special heed to the computational burden. The contributed four-step methods have 1.6952 as their efficiency index. Finally, various numerical examples are given to illustrate the accuracy of the developed techniques.     

Flexible job shop scheduling with overlapping in operations

In this paper, flexible job shop scheduling problem with a new approach, overlapping in operations, is discussed. In many flexible job shops, a customer demand can be released more than one for each job, where demand determines the quantity of each finished job ordered by a customer. In these models each job has a demand more than one. This assumption is an important and practical issue for many flexible job shops such as petrochemical industries. To consider this assumption, we use a new approach, named overlapping in operations. In this approach, embedded operations of each job can be performed due to overlap considerations in which each operation may be overlapped with the others because of its nature. The overlapping is limited by structural constraints, such as the dimensions of the box to be packed or the capacity of the container used to move the pieces from one machine to the next. Since this problem is well known as NP-Hard class, a hierarchical approach used simulated annealing algorithm is developed to solve large problem instances. Moreover, a mixed integer linear programming (MILP) method is presented. To evaluate the validity of the proposed SA algorithm, the results are compared with the optimal solution obtained with the traditional optimization technique (The Branch and Bound method). The computational results validate the efficiency and effectiveness of the proposed algorithm. Also the computational results show that the overlapping considering can improve the makespan and machines utilization measures. So the proposed algorithm can be applied easily in real factory conditions and for the large size problems and it should thus be useful to both practitioners and researchers.     

Solving the nonlinear equations for one-dimensional nano-sized model including Rydberg and Varshni potentials and Casimir force using the decomposition method

The Adomian decomposition method has been applied to solve the nonlinear equations from the one-dimensional model for a nano-sized-oscillator. The model includes Rydberg and Varshni potentials as well as Casimir force with fractional damping. New approximate solution of the equations of motion for anharmonic vibrations of a nano-sized oscillator with the elastic force deriving from the Rydberg and Varshni potentials has been obtained.