A stochastic approach for the simulation of collisions between colloidal particles at large time steps

This paper presents a new approach for the detection and treatment of colloidal particle collisions. It has been developed in the framework of Lagrangian approaches where a large number of particles is explicitly tracked. The key idea is to account for the continuous trajectories of both colliding partners during a time step that is not restricted. Unlike classical approaches which consider only the distances between a pair of particles at the beginning and at the end of each time step (or assume straight-line motion in between), we model the whole relative, and possibly diffusive, trajectory. The collision event is dealt with using the probability that the relative distance reaches a minimum threshold (equal to the sum of the two particle radii). In that sense, the present paper builds on the idea of a previous work. However, in this first work, the collision event was simulated with a simplified scheme where one of the collision partners was removed and re-inserted randomly within the simulation domain. Though usually applied, this treatment is limited to homogeneous situations. Here, an extension of the stochastic model is proposed to treat more rigorously the collision event via a suitable evaluation of the time and spatial location of the collision and an adequate calculation of subsequent particle motion. The resulting collision kernels are successfully compared to theoretical predictions in the case of particle diffusive motion. With these promising results, the feasibility of simulating the collisional regime over a whole range of particle sizes (even nanoscopic) and time steps (from a ballistic to a purely diffusive regime) with a numerical method of reasonable computational cost has been confirmed. The present approach thus appears as a good candidate for the simulation of the agglomeration phenomenon between particles also in complex non-homogeneous flows.     

Improved and self-tuned occurrence heuristics

In this note we present three efficient variations of the occurrence heuristic, adopted by many exact string matching algorithms and first introduced in the well-known Boyer–Moore algorithm. Our first heuristic, called improved-occurrence heuristic, is a simple improvement of the rule introduced by Sunday in his Quick-Search algorithm. Our second heuristic, called worst-occurrence heuristic, achieves its speed-up by selecting the relative position which yields the largest average advancement. Finally, our third heuristic, called jumping-occurrence heuristic, uses two characters for computing the next shift. Setting the distance between these two characters optimally allows one to maximize the average advancement. The worst-occurrence and jumping-occurrence heuristics tune their parameters according to the distribution of the characters in the text. Experimental results show that the newly proposed heuristics achieve very good results on average, especially in the case of small alphabets.     

Computational Study on the Structural and Electronic Properties of Multi-Nuclear Palladium and Nickel Silyl Complexes via DFT and QTAIM Approaches

In this research, we have concentrated on the survey of ability of density functional methods and also modern semi-empirical approaches to reproduce the crystal structure of a binuclear silyl nickel complex and a trinuclear palladium silyl complex. In the structural analysis of the aforesaid nickel and palladium complexes, we have also interested to investigate the possibility of Si-Si bond formation between SiH₂ and μ-SiH moieties from the structural and electronic viewpoints. Comparison of our calculated structural parameters of aforementioned complexes with the available X-ray crystallographical data reveals that both functionals (B3LYP and M062X) can well reproduce X-ray structure of the complex with a near accuracy while the PM6-D2 semi-empirical calculated values are not in a reliable agreement with the crystallographical data. In the next step, we assessed the nature of interactions between palladium and nickel metal ions with silyl ligands via Quantum Theory of Atoms in Molecule (QTAIM) computations. Furthermore, we have analyzed the possibility of Si-Si bond formation in the aforementioned complexes by means of topological electronic indices. Strictly speaking, QTAIM calculations have been performed to explore the electronic density, its laplacian and electronic energy density at some key bond critical points to interpret the structural features of aforesaid complexes from the electronic point of view.     

A mixed-ligand approach for building a N-rich porous metal-organic framework for drug release and anticancer activity against oral squamous cell carcinoma

Abstract

A new Zn(II) metal-organic framework (MOFs), [Zn(BTC)(HME)]·(DMAc)(H₂O) (1, H₃BTC =1,3,5-benzenetricarboxylic acid, HME?=?protonated melamine, DMAc?=?N,N-dimethylacetamide), has been synthesized under solvothermal conditions. In the structure of 1, the four-coordinate Zn(II) ions are connected by BTC^3? ligands into a 3-D framework with (3)-connected utg-type topology. This MOF shows permanent porosity after lattice solvent removal with a calculated pore size distribution around 0.72?nm. With abundant N-donor sites and suitable pore size, the desolvated 1 (1a) was used as a drug carrier for the loading of anticancer drug 5-fluorouracil (5-Fu) molecules. Moderate 5-Fu loading capacity and long drug release time were observed for 1a. The computational simulation results reveal that strong H-bond interactions between the 5-Fu molecules and the nitrogen sites allow slow release of the drug 1a. In addition, the in vitro cytotoxicity of 1 and 5-Fu loaded 1a were also evaluated using MTT assays against human oral squamous cell carcinoma (SCC-251 and HSC-4).     

Flow over rectangular porous block in a fixed width channel: influence of porosity and aspect ratio

Flow over a rectangular porous block placed in a fixed width channel is considered and the influence of block aspect ratio on the heat transfer rate from the block is examined. A non-porous solid block is also accommodated to compare the effect of porosity on the flow field and heat transfer characteristics. Aspect ratio and the porosity of the block are varied in the simulations. A numerical scheme employing a control volume approach is considered when predicting the flow and temperature fields. The Reynolds number is selected to yield the mix convection situation in the flow field. It is found that the aspect ratio significantly influences Nu and Gr numbers, in which case increasing the aspect ratio enhances Nu while lowering Gr. Increasing porosity improves the heat transfer rates from the porous block, provided that at high aspect ratios, this situation ceases due to blockage effect of the body in the channel.     

Dislocation-density-based constitutive modelling of tensile flow and work-hardening behaviour of P92 steel

The flow and work-hardening behaviour of tempered martensitic P92 steel have been investigated using phenomenological constitutive model in the temperature range 300–873 K for the strain rates ranging from 3.16 × 10^?5 to 1.26 × 10^?3 s^?1. The analysis indicated that the hybrid model reduced to Estrin–Mecking (E–M) one-internal-variable model at intermediate and high temperatures. Further, the analysis also indicated that dislocation dense martensite lath/cell boundaries and precipitates together act as effective barriers to dislocation glide in P92 steel. The flow behaviour of the steel was adequately described by the E–M approach for the range of temperatures and strain rates examined. Three distinct temperature regimes have been obtained for the variations in work-hardening parameters with respect to temperature and strain rate. Signatures of dynamic strain ageing in terms of the anomalous variations in work-hardening parameters at intermediate temperatures and the dominance of dynamic recovery at high temperatures have been observed. The evaluation of activation energy suggested that deformation is controlled by the dominance of cross-slip of dislocations at room and intermediate temperatures, and climb of dislocations at high temperatures.     

Improved solution for inventory model with defective goods

This paper is a consequence for a paper of Lin et al. [S.W. Lin, Y.W. Wou, P. Julian, Note on minimax distribution free procedure for integrated inventory model with defective goods and stochastic lead time demand, Appl. Math. Model. 35 (2011) 2087–2093]. We simplified their complicated solution procedure and then presented a revision to patch their negligence for the boundary minimums. Numerical examples are provided to demonstrate our findings.     

State space approach to magnetohydrodynamic flow of perfectly conducting micropolar fluid with stretch

In this work we introduce a model of the boundary layer equations for a perfect conducting micropolar fluid with stretch, bounded by an infinite vertical flat plane surface of a constant temperature. This model is applied to study the effects of free convection currents on the flow of the fluid in the presence of a constant magnetic field. The state space technique is adopted for the solution of a one‐dimensional problem for any set of boundary conditions. The resulting formulation together with the Laplace transform techniques are applied to a thermal shock problem. The inversion of the Laplace transforms is carried out using a numerical approach. Numerical results are given and illustrated graphically for the problem. Copyright © 2011 John Wiley & Sons, Ltd.     

3D finite element simulation of explosive welding of three-layer plates

A 3D finite element model of the explosive welding process of three-layer plates with materials of steel-copper-copper is established. Based on the presented model, the bonding mechanism is simulated and analyzed, different detonation modes are also comparatively studied to indicate the driving force spread in few microseconds. The results show that the three layer plates bond together after many times of impact between the flyers and the base driven by detonation wave, which is damping rapidly at each impa...     

Analytical layer-element solutions of Biot’s consolidation with anisotropic permeability and incompressible fluid and solid constituents

Based on the governing equations of 2D plane-strain Biot’s consolidation, the relationship between generalized displacements and stresses of a single soil layer with anisotropic permeability and incompressible fluid and solid constituents is described by an analytical layer-element, which is deduced in the Laplace–Fourier transform domain by using the eigenvalue approach. Taking the boundary conditions and the continuity of the soil layers into consideration, a global stiffness matrix is subsequently assembled and solved. As to the 3D case, the same derivation is employed after the application of a decoupling transformation. The actual solutions in the physical domain can further be acquired by inverting the Laplace–Fourier transform. Finally, numerical examples are carried out to verify the presented theory and discuss the influence of the anisotropic permeability on the consolidation behavior.