Negative Saturation Approach for Non-Isothermal Compositional Two-Phase Flow Simulations

This article deals with developing a solution approach, called the non-isothermal negative saturation (NegSat) solution approach. The NegSat solution approach solves efficiently any non-isothermal compositional flow problem that involves phase disappearance, phase appearance, and phase transition. The advantage of the solution approach is that it circumvents using different equations for single-phase and two-phase regions and the ensuing unstable procedure. This paper shows that the NegSat solution approach can also be used for non-isothermal systems. The NegSat solution approach can be implemented efficiently in numerical simulators to tackle modeling issues for mixed CO₂–water injection in geothermal reservoirs, thermal recovery processes, and for multicontact miscible and immiscible gas injection in oil reservoirs. We illustrate the approach by way of example to cold mixed CO₂–water injection in a 1D geothermal reservoir. The solution is compared with an analytical solution obtained with the wave-curve method (method of characteristics) and shows excellent agreement. A complete set of simulations is carried out, which identifies six bifurcations. The two main bifurcations are (1) when the most downstream compositional wave is replaced by a compositional shock and (2) when an extra Buckley–Leverett rarefaction appears. The plot of the useful energy (exergy) versus the CO₂ storage capacity shows a Z-shape. The top horizontal part represents a branch of high exergy recovery/relatively lower storage capacity, whereas the bottom part represents a branch of lower exergy recovery/higher storage capacity.     

Perfect valley polarization in MoS<Subscript>2</Subscript>

We study perfect valley polarization in a molybdenum disulfide (MoS₂) nanoribbon monolayer using two bands Hamiltonian model and non-equilibrium Green’s function method. The device consists of a one-dimensional quantum wire of MoS₂ monolayer sandwiched between two zigzag MoS₂ nanoribbons such that the sites A and B of the honeycomb lattice are constructed by the molecular orbital of Mo atoms, only. Spin-valley coupling is seen in energy dispersion curve due to the inversion asymmetry and time-reversal symmetry. Although, the time reversal symmetry is broken by applying an external magnetic field, the valley polarization is very small. A valley polarization equal to 46% can be achieved using an exchange field of 0.13 eV. It is shown that a particular spin-valley combination with perfect valley polarization can be selected based on a given set of exchange field and gate voltage as input parameters. Therefore, the valley polarization can be detected by detecting the spin degree of freedom.     

Calibration-free laser-induced plasma analysis of a metallic alloy with self-absorption correction

Identification and concentration measurement of constituent elements of a metallic alloy is demonstrated by calibration-free laser-induced breakdown spectroscopy (CF-LIBS) according to a special peak intensity-based model and considering the self-absorption effect. In this procedure, which is based on the line pair ratio method, the effect of line widths, though needs to be theoretically considered, may be approximately ignored. This is mainly true for the multiplet lines, but this property, in the case of some generic spectral lines in a measured spectrum, can be sometimes regarded. Initially, the optical penetration depth and therefrom self-absorption coefficient of each selected spectral line is calculated using the experimental (self-absorbed) intensity of the line. Then, the true (non-self-absorbed) intensity, which is basis of the conventional CF-LIBS calculation, is obtained through a recursive algorithm implemented by the MATLAB programming. In the experimental examination, the recorded spectrum reflects that the metallic alloy is consisted of gold, copper and silver. The concentration of elements is calculated with and without regarding self-absorption correction using 27 trios of spectral lines related to the elements. The average concentrations signify that the measurement error relative to the certified value for the concentration of the gold is modified from 3.56 % in the normal way to 0.34 % after applying self-absorption correction.     

An Analytical Solution for 1-D Non-Darcy Flow Through Slanting Coarse Deposits

In this paper, an analytical solution to solve 1-D partial differential equation is presented for fully developed turbulent flow through highly permeable sloping deposited porous medium. The present solution will be applicable for a wide range of slopes varying from zero to relatively steep slopes. To confirm the solution, the analytical results have been validated using two sets of experimental data including rounded and crushed material. To see the compatibility of solution, a Darcy-based form of the solution is derived and compared with proposed solution and experimental data. The results showed a satisfactory agreement with experimental records from water surface profiles through rock cavities for both rounded and crushed rock materials. Finally, it may be concluded that the proposed solution could be used to analyze water surface profiles and normal depth in such slanting permeable porous media. This solution provides a reliable realization of the flow profiles in porous materials which are widely used in open-channel flow concepts.     

Accelerating the electron transfer of choline oxidase using ionic-liquid/NH2-MWCNTs nano-composite

A nano-composite consisting of amine functionalized multi-walled carbon nanotubes and a room temperature ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate) was prepared and used for modification of glassy carbon electrode. By immobilizing choline oxidase (ChOx) on the modified electrode, the enzyme direct electron transfer has been achieved. The modified electrode exhibited a pair of well-defined cyclic voltammetric peaks at a formal potential of ?0.395?V versus Ag/AgCl in 0.2?M phosphate buffer solution at pH 7.0. This peak was characteristic of ChOx-FAD/FADH₂ redox couple. The electrochemical parameters such as charge transfer coefficient (??) and apparent heterogeneous electron transfer rate constant (k _s) were estimated to be 0.36 and 2.74?s^?1, respectively. When the enzyme electrode was examined for the detection of choline, a relatively high sensitivity (2.59???A?mM^?1) was obtained. Under the optimized experimental conditions, choline was detected in the concentration range from 6.9?×?10^?3 to 6.7?×?10^?1?mM with a detection limit of 2.7???M. The peak currents of ChOx were reasonably stable and retained 90% of its initial current after a period of 2?months.     

Balanced fuzzy particle swarm optimization

In the present study an extension of particle swarm optimization (PSO) algorithm which is in conformity with actual nature is introduced for solving combinatorial optimization problems. Development of this algorithm is essentially based on balanced fuzzy sets theory. The classical fuzzy sets theory cannot distinguish differences between positive and negative information of membership functions, while in the new method both kinds of information “positive and negative” about membership function are equally important. The balanced fuzzy particle swarm optimization algorithm is used for fundamental optimization problem entitled traveling salesman problem (TSP). For convergence inspecting of new algorithm, method was used for TSP problems. Convergence curves were represented fast convergence in restricted and low iterations for balanced fuzzy particle swarm optimization algorithm (BF-PSO) comparison with fuzzy particle swarm optimization algorithm (F-PSO).     

A multi-periodic optimization formulation for bike planning and bike utilization

The number of policy initiatives to promote the use of bike, or the combined use of bicycle and public transport for one trip, has grown considerably over the past decade as part of the search for more sustainable transport solutions. This paper presents an optimization formulation to design a bike-sharing system for travel inside small communities, or as a means to extend public transport for access and egress trips. The mathematical model attempts to optimize a bike-sharing system by determining the minimum required bike fleet size that minimizes simultaneously unmet demand, unutilized bikes, and the need to transport empty bikes between rental stations to meet demand. The proposed approach is applied to an example problem and is shown to be successful, ultimately providing a new managerial tool for planning and analyzing bike utilization more effectively.     

The Anticancer Activity and HSA Binding Properties of the Structurally Related Platinum (II) Complexes

The development of resistance and unwanted harmful interaction with other biomolecules instead of DNA are the major drawbacks for application of platinum (Pt) complexes in cancer chemotherapy. To conquer these problems, much works have been done so far to discover innovative Pt complexes. The objective of the current study was to evaluate the anti cancer activities of a series of four and five-coordinated Pt(II) complexes, having deprotonated 2-phenyl pyridine (abbreviated as C^N), biphosphine moieties, i.e., dppm?=?bis(diphenylphosphino) methane (Ph₂PCH₂PPh₂) and dppa?=?bis(diphenylphosphino)amine (Ph₂PNHPPh₂), as the non-leaving carrier groups. The growth inhibitory effect of the Pt complexes [Pt(C^N)(dppm)]PF₆: C ₁ , [Pt(C^N)(dppa)]PF₆: C ₂ , and [Pt(C^N)I(dppa)]: C ₃ , toward the cancer cell lines was measured using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide assay. In addition, the florescence quenching experiments of the interaction between human serum albumin (HSA) and the Pt complexes were performed in order to obtain the binding parameters and to evaluate the denaturing properties of these complexes upon binding to the general carrier protein of blood stream. The structure?Cactivity relationship studies reveal that four-coordinated Pt complexes C ₁ and C ₂ with both significant hydrophobic and charge characteristics, not only exhibit strong antiproliferation activity toward the cancer cell lines, but also they display lower denaturing effect against carrier protein HSA. On the other hand, five-coordinated C ₃ complex with the unusual intermolecular NH??Pt hydrogen binding and the intrinsic ability for oligomerization, exhibits poor anticancer activity and strong denaturing property. The current study reveals that the balance between charge and hydrophobicity of the Pt complexes, also their hydrogen binding abilities and coordination mode are important for their anticancer activities. Moreover, this study may suggest C ₁ and C ₂ as the potential template structures for synthesis of new generation of four-coordinated Pt complexes with strong anticancer activities and weak denaturing effects against proteins.     

Cyclopalladated complexes of 2-phenylaniline and their catalytic activity in Suzuki and Heck reactions under mild conditions

A series of palladium complexes bearing monodentate and bidentate ligands were applied in the Suzuki reaction of aryl halides and the Heck reaction of styrene with phenylboronic acid. The complexes were found to be effective catalysts for these reactions affording the cross-coupled products in moderate to excellent yields.     

Affinity of two novel five-coordinated anticancer Pt(II) complexes to human and bovine serum albumins: a spectroscopic approach

The interactions of two organoplatinum complexes, [Pt(C^N)Cl(dppa)], 1, and [Pt(C^N)Cl(dppm)], 2 (C^N = N(1), C(2')-chelated, deprotonated 2-phenylpyridine, dppa = bis(diphenylphosphino)amine, dppm = bis(diphenylphosphino)methane), as antitumor agents, with bovine serum albumin (BSA) and human serum albumin (HSA) have been studied by fluorescence and UV-vis absorption spectroscopic techniques at pH 7.40. The quenching constants and binding parameters (binding constants and number of binding sites) were determined by fluorescence quenching method. The obtained results revealed that there is a strong binding interaction between the ligands and proteins. The calculated thermodynamic parameters (ΔG, ΔH, and ΔS) confirmed that the binding reaction is mainly entropy-driven, and hydrophobic forces played a major role in the reaction. The displacement experiment shows that these Pt complexes can bind to the subdomain IIA (site I) of albumin. Moreover, synchronous fluorescence spectroscopy studies revealed some changes in the local polarity around the tryptophan residues. Finally, the distance, r, between donor (serum albumin) and acceptor (Pt complexes) was obtained according to F?rster theory of nonradiation energy transfer.