First-principles DFT study of SO2 and SO3 adsorption on 2PANI: a model for polyaniline response

Interaction of SO_x (x?=?2,3) molecules on active sites of dianiline (as a model for polyaniline, denoted here as 2PANI) was studied using density functional theory at the BLYP-D/6-31+G(d) level of theory. Natural population analysis was used to find out the charge distribution as well as the net transferred charge of SO_x upon adsorption on 2PANI and the result has been compared with Mulliken charge analysis to evaluate the sensing ability of 2PANI. The computed density of states point to the remarkable orbital hybridization between SO_x and 2PANI during the adsorption process. As a consequence, the results of UV–VIS confirm the sensing ability of 2PANI toward SO₂ and SO₃. Based on our results, it can be found that at proper configuration the SO₂ and SO₃ molecules can be adsorbed on 2PANI with adsorption energies (E_ads) of ?18.2 and ?62.9?kJ/mol (BSSE), respectively.     

Identification of cell‐nucleation mechanism in foam injection molding with gas‐counter pressure via mold visualization

The mechanisms of cell nucleation and growth are investigated in foam injection molding (FIM) using gas‐counter pressure (GCP). An in‐situ mold visualization technique is employed. The application of GCP suppresses cell nucleation, and prevents the blowing agent from escaping during mold‐filling. The inherent structural heterogeneity in the regular FIM can be improved because of the uniform cavity pressure when employing GCP. The cavity pressure profiles show much faster pressure‐drop rates using GCP, because the single‐phase polymer/gas mixture has a lower compressibility than the two‐phase polymer/bubble mixture. Therefore, both the cell nucleation and growth rates are significantly increased through a higher pressure‐drop rate on the removal of the GCP. The effect of GCP magnitude on the cell morphology is explored. When the GCP is lower than the solubility pressure, bimodal foaming occurs. As the GCP increases above the solubility pressure, the cell density increases because of the higher pressure‐drop rate. © 2016 American Institute of Chemical Engineers AIChE J, 62: 4035–4046, 2016     

Synthesis of modified catalyst and stabilization of CuO/NH4‐ZSM‐5 for conversion of methanol to gasoline

In this article, the catalytic conversion of methanol to gasoline range hydrocarbons has been studied over CuO/ NH₄‐ZSM‐5(3,5,7,9%) catalysts prepared via sono‐chemistry methods. In order to improve, copper oxide can be used as a booster on NH₄‐ZSM‐5 this catalyst property. Accordingly, the conversion process of Methanol to Gasoline (MTG) was conducted under a pressure of 1 atm and temperature of 400°C by a fixed‐bed reactor on copper oxide catalysts which were prepared based on synthetic NH₄‐ZSM‐5. The synthetic catalyst was investigated by such analyses as BET, XRD, FT‐IR, and SEM. Formation of copper oxide phase and proper distribution of copper oxide were proven on the basic level of using XRD analysis. BET analysis showed the reduction in catalyst level and SEM images depicted the proper distribution of particles. The present investigation is to study the effect of CuO loading on NH4‐ZSM‐5 support for conversion of methanol to gasoline range hydrocarbons. A series of CuO/ NH4‐ZSM‐5 catalysts were prepared, characterized, and experimented for their performance on methanol conversion and hydrocarbon yield.     

Highly effective organometallic‐mediated radical polymerization of vinyl acetate using alumina‐supported Co(acac)2 catalyst: A case study of adsorption and polymerization

An alumina support system for cobalt^(II) acetylacetonate (Co(acac)₂) catalyst was studied for the cobalt‐mediated radical polymerization (CMRP) of vinyl acetate (VAc). We report a simple but efficient technique to produce this supported catalysts through the adsorption of Co(acac)₂ on the surface of alumina particles. Moreover, kinetic and thermodynamic study of Co(acac)₂ adsorption on the alumina support were conducted and the influence of effective parameters were investigated. It was found that using alumina‐supported Co(acac)₂ for radical polymerization of VAc yields polymers with controlled molecular weight, narrow molecular weight distribution, and high purity. For the alumina‐supported CMRP, changing the polymerization mechanism and domination of termination pathway compared to degenerate transfer pathway resulted in a 2.5 times increase in polymerization rate (k_ap) and a drop in induction time while maintaining a good control of the VAc polymerization. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135, 46057.     

Effect of different modified nanoclays on the kinetics of preparation and properties of polymer-based nanocomposites

Polymer-clay nanocomposites have been prepared by free radical and RAFT polymerizations. To investigate the effects of nanoclay content and its modification system on the kinetics of polymerization, two different commercial grades of clay including Na-MMT and Cloisite 30B have been used and a method has been developed for further modification of Na-MMT with two commercial modifiers containing either a long organic chain or a vinyl group. Also, kinetics of free radical and RAFT polymerizations of both styrene and methyl methacrylate in the presence of these nanoclays was studied. Morphology of the nanocomposites has been studied by XRD and the results have been assessed with TEM observations. Exfoliated structure was obtained for the nanocomposites with 1?wt.% of vinyl-containing clays. Thermogravimetric behavior of the nanocomposites has been studied by TGA. Incorporation of clays has resulted in an evident increase in thermal stability of both polymers.     

Electrophoretic deposition of titanium nitride coatings

Electrophoretic deposition of the titanium nitride (TiN) coatings from suspensions prepared by dispersion of TiN particles in triethanolamine (TEA) containing butanol medium was studied. Effects of the TiN particles concentration (C_TiN) on the weight of the deposited coatings, triethanolamine concentration (C_TEA=0.25, 0.5, 0.75, and 1 mL/L) on the Zeta potential of the TiN particles, suspension electrical conductivity and pH, as well as effects of the deposition voltage (V_d=60, 90, and 120 V) and time (t_d =1, 2, and 3 minutes) on the microstructure and thickness of the deposited coatings were investigated. Variations in deposition current density, effective deposition voltage, electrical resistance, and deposited coating weight versus deposition time were recorded. The morphology of the as‐dried coatings was studied using Scanning Electron Microscope (SEM). The results indicated that by increasing the C_TiN the weight of deposits increases linearly up to 40 g/L. For suspensions containing C_TiN=40 g/L, the optimum C_TEA is obtained to be 0.5 mL/L leading to Zeta potential of 43.25 mV. Uniform and crack‐free as‐dried coatings obtained at V_d and t_d of 90 V and 2 minutes, respectively.     

Morphological evolution on the surface of hydrothermally synthesized hydroxyapatite microspheres in the presence of EDTMP

Well-ordered and surface engineered hierarchical hydroxyapatite microspheres (HAM) were prepared via a template free hydrothermal process. Ethylene diamine tetra (methylene phosphonic acid) (EDTMP) was used as chelating or regulating agent for the first time in this study. The results indicated the formation of sheet-like particles in the absence of EDTMP. On the other hand, microspheres with radially grown nanorods (HAMNR) or nanosheets (HAMNS) on the surface were obtained (with average diameter of 5?µm) in the presence of EDTMP. X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy were used to characterize the crystalline phases in the synthesized samples. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) showed that EDTMP concentration played an important part in regulating the morphology to form well organized microspheres with nanosheets or nanorods on the surface. Brunauer-Emmett-Teller (BET) revealed an increase in the specific surface area with the change in morphology from the HAMNS to HAMNR. Possible mechanisms are proposed to account for the formation of different morphologies based upon thermodynamic and kinetic theories.