Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid

Quantum chemical calculations were performed on ten thio compounds using semi-empirical method PM3 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO–HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (ΔN) were calculated and discussed. A relationship between the corrosion inhibition efficiency and several quantum parameters was established with coefficient correlation (R²) of 0.8894.     

Doxorubicin-loaded cholic acid-polyethyleneimine micelles for targeted delivery of antitumor drugs: synthesis,characterization, and evaluation of their in vitro cytotoxicity

Doxorubicin-loaded micelles were prepared from a copolymer comprising cholic acid (CA) and polyethyleneimine (PEI) for the delivery of antitumor drugs. The CA-PEI copolymer was synthesized via pairing mediated by N,N’-dicyclohexylcarbodiimide and N-hydroxysuccinimide using dichloromethane as a solvent. Fourier transform infrared and nuclear magnetic resonance analyses were performed to verify the formation of an amide linkage between CA and PEI and doxorubicin localization into the copolymer. Dynamic light scattering and transmission electron microscopy studies revealed that the copolymer could self-assemble into micelles with a spherical morphology and an average diameter of <200 nm. The CA-PEI copolymer was also characterized by X-ray diffraction and differential scanning calorimetry. Doxorubicin-loaded micelles were prepared by dialysis method. A drug release study showed reduced drug release with escalating drug content. In a cytotoxicity assay using human colorectal adenocarcinoma (DLD-1) cells, the doxorubicin-loaded CA-PEI micelles exhibited better antitumor activity than that shown by doxorubicin. This is the first study on CA-PEI micelles as doxorubicin carriers, and this study demonstrated that they are promising candidates as carriers for sustained targeted antitumor drug delivery system.     

Thermal stability of natural fibers and their polymer composites

Natural fiber-based composites are applied in many structural engineered products from civil constructions to automobile manufacturing due to the properties such as low density, high aspect ratio, biodegradability and ease to work. During the past decades such composites have been thoroughly studied for their mechanical properties and failure behavior and their properties compared with those of synthetic fiber-based composites. Other properties, such as the thermal behavior of natural fibers and composites, have also been studied because they determine the performance of their products possible. It deals with the effect of temperature on adhesive curing, effect of high temperature and fire damage during fabrication. Further, the thermal properties have equal importance in structural applications such as temperature transfer from end to end, load capacity at specific temperature, material behavior and dimensional stability at high temperature. In this respect the isothermal and non-isothermal thermogravimatric analyses are discussed and the improtance of glass transition temperature is studied during prepapration of composites to ensure their ultimate properties. Although there are several works that have been done on thermal behavior, especially thermogravimetric analysis of natural fibers and their composites, there is no review article available specially focused on natural fiber-based composites, hybrid composites, and nanocomposites. The aim of this review was to focus on the advances in the comprehension of thermogravimetric behavior of natural fibers and compare the effect of natural fibers as reinforced materials in polymer composites.     

Optimization of waste quail eggshells as biocomposites for polyaniline in ammonia gas detection

A simple, cost-effective, and novel chemical sensor for ammonia (NH₃) gas detection was developed from polyaniline (PANI)/quail eggshell (QES) composites. QES is a natural waste enriched in calcium carbonate. In this work, pure PANI was synthesized from chemical oxidation method and PANI/QES composites were prepared from physical mixing of QES with the synthesized PANI at different mass ratio. A series of complementary techniques including Fourier transform infrared and ultraviolet-visible spectrometers, scanning electron microscope with energy dispersive detection coupled with mapping, thermogravimetric analysis, and X-ray diffractometer were used to characterize the physicochemical and textural properties of the biocomposites. From the results, PANI/QES composite with a mass ratio of 1 exhibited the lowest NH₃ detection limit of 5.24 ppm with a linear correlation coefficient (R²) of close to unity (0.9932) between the signal and NH₃ gas concentration. As a whole, the PANI/QES biocomposites synthesized from this work exhibited excellent selectivity toward NH₃ gas even in the presence of other gas impurities, such as acetone, ethanol, and hexane. For the sensor reusability, the PANI/QES biocomposites can be reused in the application of NH₃ gas detection for at least 4 cycles.     

Preparation and characterization study on maleic acid cross-linked poly(vinyl alcohol)/chitin/nanocellulose composites

In the quest on improving composite formulations for environmental sustainability, maleic acid (MA) cross-linked poly(vinyl alcohol) (PVA)-α-chitin composites reinforced by oil palm empty fruit bunch fibers (OPEFB)-derived nanocellulose crystals (NCC) had been successfully prepared. Based on the Fourier transform infrared (FTIR) spectroscopic analysis, it was proven that molecular interactions of the cross-linker to the polymeric networks was through conjugated ester linkage. Differential scanning calorimetry (DSC) showed that the influence of MA was minimal toward crystallization in the PVA/chitin/NCC composite. Maximum tensile strength, elongation at break and Young's modulus of the respective PVA/chitin/NCC composites were achieved at different content of MA, dependent on the PVA/chitin mass ratio. Among all compositions, a maximum Young's modulus was achieved at 30 wt% MA loading in PVA/chitin-30/NCC, amounting to 2,413.81 ± 167.36 MPa. Moreover, the mechanical properties and selected physicochemical properties (swelling, gel content, and contact angle) of the PVA/chitin/NCC composites could be tailored by varying the chitin content (10–30 wt%) and MA content (10–50 wt% based on total mass of composite). In brief, this chemically cross-linked PVA-based biocomposites formulated with sustainable resources exhibited tunable physicochemical and mechanical properties.     

Reinforcement of graphene nanoplatelets on plasticized poly(lactic acid) nanocomposites: Mechanical,thermal, morphology,and antibacterial properties

Plasticized poly(lactic acid) (PLA)‐based nanocomposites filled with graphene nanoplatelets (xGnP) and containing poly(ethylene glycol) (PEG) and epoxidized palm oil (EPO) with ratio 2 : 1 (2P : 1E) as hybrid plasticizer were prepared by melt blending method. The key objective is to take advantage of plasticization to increase the material ductility while preserving valuable stiffness, strength, and toughness via addition of xGnP. The tensile modulus of PLA/2P : 1E/0.1 wt % xGnP was substantially improved (30%) with strength and elasticity maintained, as compared to plasticized PLA. TGA analysis revealed that the xGnP was capable of acting as barrier to reduce thermal diffusion across the plasticized PLA matrix, and thus enhanced thermal stability of the plasticized PLA. Incorporation of xGnP also enhanced antimicrobial activity of nanocomposites toward Escherichia coli, Salmonella typhimurium, Staphylococcus aureus, and Listeria monocytogenes. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 41652.     

Thermally Resistive Electrospun Composite Membranes for Low‐Grade Thermal Energy Harvesting

In this work, thermally insulating composite mats of poly(vinylidene fluoride) (PVDF) and polyacrylonitrile (PAN) blends are used as the separator membranes. The membranes improve the thermal‐to‐electrical energy conversion efficiency of a thermally driven electrochemical cell (i.e., thermocell) up to 95%. The justification of the improved performance is an intricate relationship between the porosity, electrolyte uptake, electrolyte uptake rate of the electrospun fibrous mat, and the actual temperature gradient at the electrode surface. When the porosity is too high (87%) in PAN membranes, the electrolyte uptake and electrolyte uptake rate are significantly high as 950% and 0.53 µL s^?1, respectively. In such a case, the convective heat flow within the cell is high and the power density is limited to 32.7 mW m^?2. When the porosity is lesser (up to 81%) in PVDF membranes, the electrolyte uptake and uptake rate are relatively low as 434% and 0.13 µL s^?1, respectively. In this case, the convective flow shall be low, however, the maximum power density of 63.5 mW m^?2 is obtained with PVDF/PAN composites as the aforementioned parameters are optimized. Furthermore, multilayered membrane structures are also investigated for which a bilayered architecture produces highest power density of 102.7 mW m^?2.     

Preparation and characterizations of activated carbon from kenaf fiber for equilibrium adsorption studies of copper from wastewater

The potential of activated carbon prepared from kenaf fiber (KF) to remove copper (II) from aqueous effluents was investigated. The fibers were first semi-carbonized, then impregnated with potassium hydroxide (KOH) and finally activated by using carbon dioxide (CO₂) gas to produce activated carbon. Pore structure and physical characteristics of the prepared kenaf fiber activated carbon (KFAC) were determined. Adsorption studies for divalent copper (Cu) ions were carried out to delineate the effect of contact time, temperature, pH and initial metal ion concentration on equilibrium adsorption capacity. The experimental data followed pseudo-second-order kinetics and Elovich Model than pseudo-first-order. Langmuir, Freundlich and Temkin models were implemented to analyze the parameters for adsorption at 30 °C, 50 °C and 70 °C. Thermodynamic parameters such as ??G ^o , ??H ^o and ??S ^o which represent Gibbs free energy, enthalpy and entropy, respectively, were evaluated. It was concluded that activated carbon from kenaf fiber (KFAC) can be used as an efficient adsorbent for removal of Cu (II) from synthetic wastewater.     

Compressive mechanical properties of sawdust/high density polyethylene composites under various strain rate loadings

This article is concerned with the static and dynamic mechanical properties of high‐density polyethylene (HDPE) reinforced with sawdust (SD) at a strain rate of up to 10³ s^?1. In this study, the static and dynamic properties of HDPE/SD composites with different filler loadings of 5, 10, 15, 20, and 30 wt% SD were deliberated at different levels of strain rates (0.001, 0.01, 0.1, 650, 900, and 1100 s^?1) using a conventional universal testing machine and the split Hopkinson pressure bar apparatus. The results showed that the stress–strain curves, yield behavior, stiffness, and strength properties of the HDPE/SD composites were strongly affected by both the strain rate and the filler loadings. Furthermore, the rate sensitivityof the HDPE/SD composites showed a great dependency on the applied strain rate, increasing as the strain rate increased. However, the thermal activation values showed a contrary trend. Meanwhile, for the postdamage analysis, the results showed that the applied strain rates influenced the deformation behavior of the tested HDPE/SD composites. Moreover, for the fractographic analysis at dynamic loading, the composites showed that all the specimens underwent a severe catastrophic deformation. J. VINYL ADDIT. TECHNOL., 24:162–173, 2018. © 2016 Society of Plastics Engineers     

Oligomeric Composition of Polyols From Fatty Acid Methyl Ester: The Effect of Ring‐Opening Reactants of Epoxide Groups

Commercial availability of fatty acid methyl ester (FAME) from palm oil targeted for biodiesel offers a good feedstock for the production of structurally well‐defined polyols for polyurethane applications. The effect of molecular weight (MW), odd and even carbon numbers, and the linear and branched structure reactants used in the ring‐opening reaction of epoxidized fatty acid methyl ester (E‐FAME) on the properties of polyols was investigated. Conversions of E‐FAME to PolyFAME polyols were confirmed by Fourier transform infrared analysis, oxirane oxygen content, and hydroxyl number. Gel permeation chromatography (GPC) calibrated against polyether polyols as a standard and vapor pressure osmometry were used for MW determination. GPC chromatograms of PolyFAME polyols clearly demonstrated the formation of oligomers during ring‐opening reactions. MW, and odd and even carbon numbers in a structure of linear diols and branched diol used in the syntheses of PolyFAME polyols did not have an effect on crystallinity, glass transition, or melt temperatures measured using Differential scanning calorimetry (DSC). PolyFAME polyols ring‐opened with water, methanol, and 1,2‐propanediol contained secondary hydroxyl groups, whereas PolyFAME polyols ring‐opened with linear diols contained a mixture of primary and secondary hydroxyl groups. It was found that the concentration of primary hydroxyl groups increased significantly by increasing the number of carbons from C2 to C3 in the linear diols. The viscosity of PolyFAME polyols also increased with the MW of linear diols used in the E‐FAME ring‐opening reaction. These findings would be beneficial for formulators in choosing the most cost effective polyols for polyurethane formulations.