Evolving an Accurate Decision Tree-Based Model for Predicting Carbon Dioxide Solubility in Polymers

Solubility is one of the most indispensable physicochemical properties determining the compatibility of components of a blending system. Research has been focused on the solubility of carbon dioxide in polymers as a significant application of green chemistry. To replace costly and time-consuming experiments, a novel solubility prediction model based on a decision tree, called the stochastic gradient boosting algorithm, was proposed to predict CO₂ solubility in 13 different polymers, based on 515 published experimental data lines. The results indicate that the proposed ensemble model is an effective method for predicting the CO₂ solubility in various polymers, with highly satisfactory performance and high efficiency. It produces more accurate outputs than other methods such as machine learning schemes and an equation of state approach.     

Highly efficient supported AlCl3-based cationic catalysts to produce polyα-olefin oil base stocks

The main aim of this research is to decrease the amount of AlCl₃ content that is very corrosive and hazardous in the catalytic system, required for the α-olefin oligomerization without substantial change of final oil features. This was successfully achieved by supporting AlCl₃ on different carriers. More precisely, a series of supported bimetallic catalysts was synthesized by immobilization of AlCl₃ and TiCl₄ onto Al₂O₃, SiO₂, and mixed supports, that is, Al₂O₃/FeCl₃ and SiO₂/FeCl₃. It was found that silica and alumina-based catalysts had higher catalytic activities compared to support free AlCl₃; however, this enhancement for silica-based supports was more significant. According to gel permeation chromatography (GPC) results, the use of single supports, that is, Al₂O₃ and SiO₂, increased oligomer's molecular weight, while the application of mixed supports resulted in the decrease of molecular weight of the oligomers. Viscosity characteristics of the synthesized oligomers have also been studied at two different temperatures of 40 and 100°C (KV⁴⁰ and KV¹⁰⁰). The viscosity index (VI) values, derived from KV⁴⁰ and KV¹⁰⁰, of the prepared oligomers were in the range of 126–145. The molecular weight and termination mechanisms of the oligomers were studied by ¹H-NMR spectroscopy. The obtained results disclosed that the employed reaction conditions led to the production of oligomer chains with various structures including vinylidene (Vd), and di and three-substituted vinylene (2Vn, 3Vn) structures.     

Thermodynamic Phase Diagram,Half-Metallic and Optical Properties of the Zr2TiSi [111] Films Based on DFT

Silicon - Thermodynamic stability, electronic and optical properties of the Zr2TiSi compound in the bulk and its [111] films have been investigated, based on the density functional theory (DFT)...     

Evaluation of Anion Effect on the Solubility of Hydrogen Sulfide in Ionic Liquids Using Molecular Dynamics Simulation

Theoretical Foundations of Chemical Engineering - In this study the solubility of Hydrogen Sulfide (H2S) in four ionic liquids: 1-Ethyl-3-methylimidazoliom Hexafluorophosphate [Emim][PF6],...     

Temperature/pH/magnetic triple‐sensitive nanogel–hydrogel nanocomposite for release of anticancer drug

Hydrogels, nanogels and nanocomposites show increasing potential for application in drug delivery systems due to their good chemical and physical properties. Therefore, we were encouraged to combine them to produce a new compound with unique properties for a long‐term drug release system. In this regard, the design and application of a nanocomposite hydrogel containing entrapped nanogel for drug delivery are demonstrated. To this aim, we first prepared an iron oxide nanocomposite nanogel based on poly(N‐isopropylacrylamide)‐co‐((2‐dimethylaminoethyl) methacrylate) (PNIPAM‐co‐PDMA) grafted onto sodium alginate (NaAlg) as a biocompatible polymer and iron oxide nanoparticles (ION) as nanometric base (PND/ION‐NG). This was then added into a solution of PDMA grafted onto NaAlg. Through dropwise addition of mixed aqueous solution of iron salts into the prepared polymeric solution, a novel hydrogel nanocomposite with excellent pH, thermal and magnetic responsivity was fabricated. The synthesized samples were fully characterized using Fourier transform infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy with energy‐dispersive X‐ray analysis, vibrating sample magnetometry and atomic force microscopy. A mechanism for the formation of PNIPAM‐co‐PDMA/NaAlg‐ION nanogel–PDMA/NaAlg‐ION hydrogel and PND/ION nanogel is suggested. Swelling capacity was measured at various temperatures (25 to 45 °C), pH values (from 2 to 11) and magnetic field and under load (0.3 psi) and the dependence of swelling properties of the nanogel–hydrogel nanocomposite on these factors was well demonstrated. The release rate of doxorubicin hydrochloride (DOX) as an anticancer drug was studied at different pH values and temperatures in the presence and absence of a magnetic field. The results showed that these factors have a high impact on drug release from this nanocomposite. The result showed that DOX release could be sustained for up to 12.5 days from these nanocomposite hydrogels, significantly longer than that achievable using the constituent hydrogel or nanogel alone (<1 day). The results indicated that the nanogel–hydrogel nanocomposite can serve as a novel nanocarrier for anticancer drug delivery. © 2019 Society of Chemical Industry     

Mechanical and high velocity impact performance of a hybrid long carbon/glass fiber/polypropylene thermoplastic composite

This research explores mechanical and high velocity impact response of hybrid long carbon/glass fiber-reinforced polypropylene thermoplastic composites (HLFT) with different fiber lengths. The work examines three hybrid long fiber thermoplastic composites, i.e., 5, 10 and 20 mm. The HLFTs were prepared by a combination of extrusion and pultrusion processes and using a cross-head die. Tensile and Izod impact tests were carried out to evaluate the mechanical performance of each HLFT compound. A gas gun with a spherical projectile was used to conduct high velocity impact tests at three velocities of 144, 205 and 240 m/s. The results showed that internal mixing operation caused extensive reduction in fiber length of all three LFT lengths. Tensile strength, modulus and Izod impact test results were the indications of higher values with increase in HLFT length. Comparison of these results for the HLFT with that of corresponding glass/PP LFTs, adopted from earlier work by Shayan Asenjan et al. (J Compos Mater 53:353–360, 2019), showed better performance of HLFT. The high velocity impact results showed a steady higher impact performance with the increase in HFLT fiber length for all impact velocities tested. Comparison of HLFT high velocity impact performance revealed better results for all impact velocities tested with that of the corresponding glass/PP LFT composite.     

Microscopic and macroscopic atomization characteristics of a pressure-swirl atomizer,injecting a viscous fuel oil

Combustion of heavy fuels is one of the main sources of greenhouse gases, particulate emissions, ashes, NOxand SOx. Gasification is an advanced and environmentally friendly process that generates combustible and clean gas products such as hydrogen. Some entrained flow gasifiers operate with Heavy Fuel Oil(HFO) feedstock. In this application, HFO atomization is very important in determining the performance and efficiency of the gasifiers.The atomization characteristics of HFO(Mazut) discharging from a pressure-swirl atomizer(PSA) are studied for different pressures difference(Δp) and temperatures in the atmospheric ambient. The investigated parameters include atomizer mass flow rate( _m), discharge coefficient(CD), spray cone angle(θ), breakup length(Lb), the unstable wavelength of undulations on the liquid sheet(λs), global and local SMD(sauter mean diameter) and size distribution of droplets. The characteristics of Mazut sheet breakup are deduced from the shadowgraph technique. The experiments on Mazut film breakup were compared with the predictions obtained from the liquid film breakup model. Validity of the theory for predicting maximum unstable wavelength was investigated for HFO(as a highly viscous liquid). A modification on the formulation of maximum unstable wavelength was presented for HFO. SMD decreases by getting far from the atomizer. The measurement for SMD and θ were compared with the available correlations. The comparisons of the available correlations with the measurements of SMD andθ show a good agreement for Ballester and Varde correlations, respectively. The results show that the experimental sizing data could be presented by Rosin-Rammler distributions very well at different pressure difference and temperatures.     

Hydrodynamic and heat transfer properties of magnetic fluid in porous medium considering nanoparticle shapes and magnetic field-dependent viscosity

The purpose of this paper is to study the characteristics of the combined convection heat transfer and a micropolar nanofluid flow passing through an impermeable stretching sheet in a porous medium. The nanofluid flow field is affected by a magnetic field perpendicular to the sheet. The dynamic viscosity of the micropolar nanofluid changes under the influence of the magnetic field. The continuity, linear momentum, angular momentum, and energy equations are first simplified using the order of magnitude technique that, along with the applied boundary conditions and the definition of the appropriate parameters, are transferred to the similarity space using the similarity analysis. Then the resulting equations are solved using the Runge–Kutta method.The distinction of the macroscale and microscale flow fields and temperature fields resulting from different nanoparticle shapes was clarified. Increasing the Hartmann number, the vortex viscosity parameter, the magnetic parameter, the nanoparticle volume fraction, and the permeability parameter of the porous media increased the surface friction on the sheet. Increasing the vortex viscosity parameter, the magnetic parameter, and the volume fraction of the nanoparticles increases the Nusselt number.     

CFD modeling of immiscible liquids turbulent dispersion in Kenics static mixers: Focusing on droplet behavior

The present study is concerned with the computational fluid dynamics(CFD) simulation of turbulent dispersion of immiscible liquids, namely, water–silicone oil and water–benzene through Kenics static mixers using the Eulerian–Eulerian and Eulerian–Lagrangian approaches of the ANSYS Fluent 16.0 software. To study the droplet size distribution(DSD), the Eulerian formulation incorporating a population balance model(PBM) was employed. For the Eulerian–Lagrangian approach, a discrete phase model(DPM) in conjunction with the Eulerian approach for continuous phase simulation was used to predict the residence time distribution(RTD) of droplets.In both approaches, a shear stress transport(SST) k-ω turbulence model was used. For validation purposes, the simulated results were compared with the experimental data and theoretical values for the Fanning friction factor, Sauter mean diameter and the mean residence time. The reliability of the computational model was further assessed by comparing the results with the available empirical correlations for Fanning friction factor and Sauter mean diameter. In addition, the influence of important geometrical and operational parameters, including the number of mixing elements and Weber number, was studied. It was found that the proposed models are capable of predicting the performance of the Kenics static mixer reasonably well.