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.     

Effect of transition metal doping on the sintering and electrochemical properties of GDC buffer layer in SOFCs

A dense Ce_0.9Gd_0.1O_2−d (GDC) interlayer is an essential component of the SOFCs to inhibit interfacial elemental diffusion between zirconia-based electrolytes (eg YSZ) and cathodes. However, the characteristic high sintering temperature of GDC (>1400°C) makes it challenging to fabricate an effective highly dense interlayer owing to the formation of more resistive (Zr,Ce)O₂ interfacial solid solutions with YSZ at those temperatures. To fabricate a useful GDC interlayer, we studied the influence of transition metal (TM) (Co, Cu, Fe, Mn, & Zn) doping on the sintering and electrochemical properties of GDC. Dilatometry data showed dramatic drops in the necking and final sintering temperatures for the TM-doped GDCs, improving the densification of the GDC in the order of Fe > Co > Mn > Cu > Zn. However, the electrochemical impedance data showed that among various transition metal dopants, Mn doping resulted in the best electrochemical properties. Anode supported SOFCs with Mn-doped, nano, and commercial-micron GDC interlayers were compared with regard to their performance and stability levels. Although all of the SOFCs showed stable performance, the SOFC with the Mn-doped GDC interlayer showed the highest power density of 1.14 W cm⁻² at 750°C. Hence, Mn-doped GDC is suggested for application as an effective diffusion barrier layer in SOFCs.     

Taguchi Optimization of Solvent-Antisolvent Crystallization to Prepare Ammonium Perchlorate Particles

The sphericity and size of ammonium perchlorate (AP) particles significantly influence the properties of composite propellants. As the AP particles become more spherical, the accumulation coefficient increases, the viscosity during casting decreases, and the particle loading and burning rate increase. Hence, the production of micronized AP particles with an average size between 1 and 20 μm is important to increase the loading percentage of AP in the composite propellant. Here, the Taguchi experimental design was used to optimize the solvent-antisolvent crystallization (SAC) process for the preparation of micronized AP particles with higher sphericity. SAC parameters such as the type of antisolvent, the solvent-to-antisolvent ratio, the antisolvent temperature, the stirring speed, and the retention time were investigated at four levels. The type of antisolvent and the solvent-to-antisolvent ratio were found to mainly contribute to improving the sphericity and size of the AP particles, respectively.     

A novel bilayer drug-loaded wound dressing of PVDF and PHB/Chitosan nanofibers applicable for post-surgical ulcers

A novel bilayer nanofibrous wound dressing, with enhanced mechanical properties is successfully fabricated. This membrane, consisted of polyvinylidenefluoride (PVDF) nanofibers for providing tensile strength and polyhydroxybutyrate/chitosan (PHB/CTS) nanofibers loaded with gentamicin with ability of controlled drug delivery, is a great choice for post-surgical ulcers. Mechanical properties showed dramatically improvement of tensile strength by addition of PVDF layer. Gentamycin release represented both an immediate and a sustained release of about 24?h and 1 week, respectively and release increment with increase of CTS ratio. Results also revealed that drug release in structures follow first order kinetic and Fickian release mechanism.     

Robust Diversity-based Sine-Cosine Algorithm for Optimizing Hydropower Multi-reservoir Systems

Hydropower energy generation depends on the available water resources. Therefore, planning and operation of the water resource systems are paramount tasks for energy management. Since reservoirs are one of the important components of water resources systems, extracting optimal operating policies for proper management of energy generated from these systems is an imperative step. Optimizing reservoir system operation (ORSO) is a non-linear, large-scale, and non-convex problem with a large number of constraints and decision variables. To solve ORSO problem effectively, a robust diversity-based, sine-cosine algorithm (RDB-SCA) is developed in the present study by introducing several strategies to balance the global exploration and local exploitation ability and to achieve accurate and reliable solutions. An efficient linear operation rule is coupled with the RDB-SCA to maximize the energy generation. The proposed method is then applied to a real-world, multi-reservoir system to extract optimal operational policies and, consequently, maximize the energy production. It is shown that the RDB-SCA is able to generate 24, 14, and 6% more energy than the original SCA, respectively for 2-, 3-, and 4-reservoir systems. The present findings are useful to suggest guidelines for efficient operation of hydropower multi-reservoir systems. This paper is supported by https://imanahmadianfar.com/codes.

     

Dynamic mechanical behavior and nanostructure morphology of hyperbranched‐modified polypropylene blends

Polypropylene (PP) was modified utilizing two types of polyesteramide‐based hyperbranched polymers (amphiphilic PS and hydrophilic PH). A maleicanhydride‐modified PP (PM) was used as a reactive dispersing agent to enhance the modification by grafting the hyperbranched polymers onto the PP chains. Pure PP, two different non‐reactively modified samples, i.e. excluding PM, and two different reactively modified samples, i.e. including PM, were studied. Investigating the morphology of the samples was performed by scanning electron microscopy. To follow the effect of the modification on the dynamic mechanical properties, dynamic mechanical analysis experiments both in the melt (rheometric mechanical spectrometry) and in solid state (dynamic mechanical thermal analysis) were carried out. In the next step, the nanocrystalline structure of the samples was studied by small angle X‐ray scattering (SAXS) in two different modes, i.e. static and recrystallization. Hundreds of SAXS patterns were analyzed automatically using procedures written in PV‐WAVE image‐processing software. The chord distribution function (CDF) was calculated and the long period (l_p) of the crystal lamellae was extracted from the CDFs. The rheometric mechanical spectrometry results show that both hyperbranched polymers decrease complex viscosity η^* and enhance liquid‐like behavior. This happens more significantly when PM is included. The dynamic mechanical thermal analysis results reveal that T_g decreases when PS and PH are added. In the reactively modified samples this reduction is compensated most probably because of the crosslinked structure formed through the grafting reaction between the hyperbranched polymers and PM. Such structure is confirmed by SAXS data and calculated CDFs in the recrystallization mode. Static SAXS data also show enhancement in the crosshatched morphology of the crystalline lamellae of PP for reactively modified samples compared with non‐reactively modified samples. © 2013 Society of Chemical Industry