Irregularity indices are usually used for quantitative characterization of the topological structures of non-regular graphs. In numerous problems and applications, especially in the fields of chemistry and material engineering, it is useful to be aware of the irregularity of a molecular structure. Furthermore, the evaluation of the irregularity of graphs is valuable not only for quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies but also for various physical and chemical properties, including entropy, enthalpy of vaporization, melting and boiling points, resistance, and toxicity. In this paper, we will restrict our attention to the computation and comparison of the irregularity measures of different classes of dendrimers. The four irregularity indices which we are going to investigate are σ irregularity index, the irregularity index by Albertson, the variance of vertex degrees, and the total irregularity index.

This study investigated if biochar, a low-cost carbon-rich material, can be modified with reactive materials for decolorization of dyeing wastewater. Two types of rice husk biochars were produced by using different processes of gasification and pyrolysis in limited air condition. The biochars were first magnetized and then modified with nano-scale zero-valent iron (nZVI) to achieve the final products of magnetic-nZVI biochars. Batch experiments were conducted to investigate the efficiency of the modified biochars for reducing color of the reactive dyes yellow (RY145), red (RR195), and blue (RB19) from dyeing solutions. Results showed that color removal efficiency of the modified biochars was significantly enhanced, achieving the values of 100% for RY145 and RR195 and ≥65% for RB19, while the effectiveness of the original biochar was significantly lower. In addition, with increasing dose of the modified biochars, the color removal efficiency increased accordingly. In contrast, when the... [more]

There is a burgeoning interest in reliably characterizing the intrinsic reactivity of metallic iron materials (Fe0) or zero-valent iron materials (ZVI) used in the water treatment industry. The present work is a contribution to a science-based selection of Fe0 for water treatment. A total of eight (8) granular ZVI materials (ZVI1 to ZVI8) were tested. Fe0 dissolution in ethylenediaminetetraacetic acid (EDTA test) and 1,10-Phenanthroline (Phen test) is characterized in parallel experiments for up to 250 h (10 days). 50 mL of each solution and 0.1 g of each Fe0 material are equilibrated in quiescent batch experiments using 2 mM EDTA or Phen. Results indicated a far higher extent of iron dissolution in EDTA than in Phen under the experimental conditions. The tested materials could be grouped into three reactivity classes: (i) low (ZVI4, ZVI6, ZVI7, and ZVI8), (ii) moderate (ZVI1 and ZVI5) and (iii) high (ZVI2 and ZVI3). The order of reactivity was the same for both tests: ZVI2 ≅ ZVI3 > ZV... [more]

Composites with high density polyethylene (HDPE) and poly(lactic) acid (PLA) matrix have been tested to analyze the effect of natural fillers (wood flour, recycled wastepaper and a mix of both fillers) and temperature on polymer degradation. Composting tests have been performed in both mesophilic (35 °C) and thermophilic (58 °C) conditions. Degradation development has been evaluated through mass variation, thermogravimetric analysis and differential scanning calorimetry. HDPE, as expected, did not display any relevant variation, confirming its stability under our composting conditions. PLA is sensibly influenced by temperature and humidity, with higher reduction of Mw when composting is performed at 58 °C. Natural fillers seem to influence degradation process of composites, already at 35 °C. In fact, degradation of fillers at 35 °C allows a mass reduction during composting of composites, while neat PLA do not display any variation.

It is well established that the use of synthetic material in water pipes significantly affects the quality of domestic water, especially trace organics that are leached through with the flow of water. In the present study, the migration of volatile organic compounds (VOCs) from water pipes manufactured of polyvinyl chloride (PVC) has been investigated using static laboratory conditions and in residential areas. The contact of deionized water with various PVC pipes for three successive test periods of 24, 48, and 72 h duration has been made. Twenty water samples were collected from houses within Medina Al-Munawarah residential area and were analyzed by using solid phase extraction, followed by high resolution gas chromatography with flame ionized detector (GC-FID). The presence of carbon tetrachloride (CTC), toluene, chloroform, styrene, o-xylene, bromoform (BF), dibromomethane (DBM), cis-1,3-dichloropropane (Cis-1,3-DCP), and trans-1,3-dichloropropane (Trans-1,3-DCP) was initially conf... [more]

In this work, we report on the different sizes of manganese-doped cadmium selenide quantum dots (Mn-doped CdSe QDs) synthesized for 0 to 90 min using a reverse micelle organic solvent method and surfactant having a zinc blende structure, with physical size varying from 3 to 14 nm and crystallite size from 2.46 to 5.46 nm and with a narrow size distribution. At similar reaction times, Mn-doped CdSe QDs displayed the growth of larger QDs compared with the pure CdSe QDs. Due to the implementation of lattice strain owing to the inclusion of Mn atoms in the CdSe QD lattice, the lattice parameter was compressed as the QD size increased. Strain was induced by the particle size reduction, as observed from X-ray diffractometer (XRD) analysis. The analyses of the strain effect on the QD reduction are discussed relative to each of the XRD characteristics.

Carbon dioxide is one of the major greenhouse gases and a leading source of global warming. Several adsorbent materials are being tested for removal of carbon dioxide (CO2) from the atmosphere. The use of multiwalled carbon nanotubes (MWCNTs) as a CO2 adsorbent material is a relatively new research avenue. In this study, Fe2O3/Al2O3 composite catalyst was used to synthesize MWCNTs by cracking ethylene gas molecules in a fluidized bed chemical vapor deposition (CVD) chamber. These nanotubes were treated with H2SO4/HNO3 solution and functionalized with 3-aminopropyl-triethoxysilane (APTS). Chemical modification of nanotubes removed the endcaps and introduced some functional groups along the sidewalls at defected sites. The functionalization of nanotubes with amine introduced carboxylic groups on the tube surface. These functional groups significantly enhance the surface wettability, hydrophilicity and CO2 adsorption capacity of MWCNTs. The CO2 adsorption capacity of as-grown and amine-fu... [more]

Researchers and engineers using metallic iron (Fe0) for water treatment need a tutorial review on the operating mode of the Fe0/H2O system. There are few review articles attempting to present systematic information to guide proper material selection and application conditions. However, they are full of conflicting reports. This review seeks to: (i) Summarize the state-of-the-art knowledge on the remediation Fe0/H2O system, (ii) discuss relevant contaminant removal mechanisms, and (iii) provide solutions for practical engineering application of Fe0-based systems for water treatment. Specifically, the following aspects are summarized and discussed in detail: (i) Fe0 intrinsic reactivity and material selection, (ii) main abiotic contaminant removal mechanisms, and (iii) relevance of biological and bio-chemical processes in the Fe0/H2O system. In addition, challenges for the design of the next generation Fe0/H2O systems are discussed. This paper serves as a handout to enable better practic... [more]

Alkaline leaching of mechanically activated black dross resulted in an aluminate(III) solution with a small amount of silicate(IV). To obtain pure aluminate(III) solution, the removal of silicate(IV) from the alkaline leaching solution was investigated by adsorption with hydrocalumite (Ca2Al(OH)6Cl·2H2O). The hydrocalumite was synthesized by the coprecipitation method. The characterization of the synthesized hydrocalumite was analyzed via X-ray diffraction (XRD), scanning electron microscopy (SEM) images and Fourier-transform infrared spectroscopy (FTIR). In our experimental conditions, silicate(IV) was selectively adsorbed onto hydrocalumite over aluminate(III). The reaction time greatly affected the removal percentage of aluminate(III) owing to mass action effect. When the reaction time was longer than 2 h, no aluminate(III) was adsorbed onto hydrocalumite and thus it was possible to selectively remove silicate(IV). When the dosage of hydrocalumite was in excess, the removal percenta... [more]

In this work, we analyzed the behavior of Pluronic F127 through molecular dynamics simulations at the coarse-grain level, focusing on the micellar and lamellar phases. To this aim, two initial polymer conformations were considered, S-shape and U-shape, for both simulated phases. Through the simulations, we were able to examine the structural and mechanical properties that are difficult to access through experiments. Since no transition between S and U shapes was observed in our simulations, we inferred that all single co-polymers had memory of their initial configuration. Nevertheless, most copolymers had a more complex amorphous structure, where hydrophilic beads were part of the lamellar-like core. Finally, an overall comparison of the micellar a lamellar phases showed that the lamellar thickness was in the same order of magnitude as the micelle diameter (approx. 30 nm). Therefore, high micelle concentration could lead to lamellar formation. With this new information, we could unders... [more]

Stone powder (SP) produced from masonry mills has been treated as a specific waste and rarely used for environmental purposes. In this study, we tested its potential as an adsorbent to remove arsenic (As) and lead (Pb) from water. The single-solute sorption isotherms for As(V) and Pb(II) onto SP and chitosan-coated SP (CSP) were investigated. Several sorption models, such as the Langmuir, Freundlich, and Dubinin−Radushkevich (DR) models, were used to analyze the adsorption features. The results demonstrated that As and Pb were successfully adsorbed onto SP and CSP, indicating that SP and CSP had potential as adsorbents of As and Pb. The maximum adsorption capacities of SP and CSP for Pb were 22.8 and 54.5 times higher than those for As, respectively. Chitosan coating increased the adsorption potential in Pb adsorption by 5% but decreased it in As adsorption. The adsorption potential also depended on the pH and temperature. The adsorption amount of As increased with pH but that of Pb de... [more]

Low-cost activated carbons were prepared from waste polyurethane foam by physical activation with CO2 for the first time and chemical activation with Ca(OH)2, NaOH, or KOH. The activation conditions were optimized to produce microporous carbons with high CO2 adsorption capacity and CO2/N2 selectivity. The sample prepared by physical activation showed CO2/N2 selectivity of up to 24, much higher than that of chemical activation. This is mainly due to the narrower microporosity and the rich N content produced during the physical activation process. However, physical activation samples showed inferior textural properties compared to chemical activation samples and led to a lower CO2 uptake of 3.37 mmol·g−1 at 273 K. Porous carbons obtained by chemical activation showed a high CO2 uptake of 5.85 mmol·g−1 at 273 K, comparable to the optimum activated carbon materials prepared from other wastes. This is mainly attributed to large volumes of ultra-micropores (<1 nm) up to 0.212 cm3·g−1 and... [more]

In recent decades, natural-fiber-reinforced poly (lactic acid) (PLA) composites have received a great deal of attention. In this study, biocomposites of poly (lactic acid) and abutilon fibers are prepared by using melt blending and an extruder. The effects of fiber additions on rheological, thermomechanical, thermal, and morphological properties are investigated using a rheometer, dynamic mechanical analysis (DMA), differential scanning calorimeter (DSC), TGA, and SEM, respectively. The DSC results indicate that the fibers acted as a nucleating agent, which led to enhancing the crystallization of PLA. The results also reveal that the thermal stability of PLA was improved by abutilon fibers. Moreover, higher values of storage modulus are observed, which are attributed to strong interfacial adhesion. In addition, thetan delta isreduced upon the addition of fiber content into the PLA matrix, which restricts the mobility of PLA polymer molecules in the presence of the fibers. The improveme... [more]

This research dealt with the impact of the quality of the water source on the mechanical properties of construction materials. The mechanical properties of construction materials include compressive, tensile, and flexural strength. Water samples were collected from different resources, these samples were then synthetically investigated to identify and compare their quality parameters. After a detailed chemical analysis of water samples from three sources—wastewater, surface or canal water, and ground water—construction concrete material samples were prepared. The construction materials were developed with the same water−cement ratio, i.e., 0.60 for each concrete mix sample at two mix ratios—M1 (1:2:4) and M2 (1:1.5:3). Slump cone and compacting factor tests were conducted on the fresh concrete to determine its workability prior to its hardening. Then, at 7, 14, 21, and 28 days for each mix, tests for mechanical properties were carried out to determine the compressive, tensile, and flex... [more]

Coating metals with anti-coking materials inhibit their catalytic coking and are especially beneficial in the pyrolysis of hydrocarbon fuels. It is believed that growth characteristics and properties may play a pivotal role in the anti-coking performance of chemical vapor deposition (CVD) coatings. In this study, TiN and TiO2 coatings were obtained by CVD using TiCl4−N2−H2 and TiCl4−H2−CO2 systems, respectively. The effects of deposition time, residence time, and partial pressure were examined, and the coating microstructure was characterized by scanning electron microscopy (SEM). The results reveal that the effect of deposition parameters on the growth characteristics of TiN and TiO2 coatings is very different. The growth of the TiN coating shows characteristics of the island growth model, while the TiO2 coating follows the layer model. In general, the growth rate of the star-shaped TiN crystals is higher than that of crystals of other shapes. For the TiO2 coating, the layer mode grow... [more]

The result of an adsorption experiment indicated that the pure magadiite (MAG) and the modified MAG via cetyltrimethylammonium-bromide (CTAB-MAG) possessed pronounced affinity to the Rhodamine-B (Rh-B) dye molecules. CTAB-MAG was synthesized with an ion-exchange method between MAG and cetyltrimethylammonium-bromide (CTAB) in an aqueous solution. The adsorption capacities of CTAB-MAG and MAG on Rh-B were 67.19 mg/g and 48.13 mg/g, respectively; while the pH and the time were 7 and 60 min, respectively; however, the initial concentration of Rh-B was 100 mg/L, and adsorbent dosage was 1 g/L. Whereas, the adsorption capacity of CTAB-MAG was increased by 40% over MAG which indicated that CTAB-MAG can be used as an efficient low-cost adsorbent. Adsorption kinetics were consistent with the pseudo-second-order kinetic equation; the adsorption processes were dominated by film diffusion process which belonged to monomolecular layer adsorption.

In the last few years, the use of ionic liquid-based membranes has gained importance in a wide variety of separation processes due to the unique properties of ionic liquids. The aim of this work is to analyze the transport of nutrients through polymer inclusion membranes based on different concentrations of methyltrioctylammonium chloride, in order to broaden the application range of these kinds of membranes. Calcium chloride (CaCl2) and sodium hydrogen phosphate (Na2HPO4) nutrients were used at the concentration of 1 g·L−1 in the feeding phase. The evolution of the concentration in the receiving phase over time (168 h) was monitored and the experimental data fitted to a diffusion-solution transport model. The results show very low permeation values for CaCl2. By contrast, in the case of Na2HPO4 the permeation values were higher and increase as the amount of ionic liquid in the membrane also increases. The surface of the membranes was characterized before and after being used in the se... [more]

The structures and electronic properties of monolayer arsenene doped with Al, B, S and Si have been investigated based on first-principles calculation. The dopants have great influences on the properties of the monolayer arsenene. The electronic properties of the substrate are effectively tuned by substitutional doping. After doping, NO adsorbed on four kinds of substrates were investigated. The results demonstrate that NO exhibits a chemisorption character on Al-, B- and Si-doped arsenene while a physisorption character on S-doped arsenene with moderate adsorption energy. Due to the adsorption of NO, the band structures of the four systems have great changes. It reduces the energy gap of Al- and B-doped arsenene and opens the energy gap of S- and Si-doped arsenene. The large charge depletion between the NO molecule and the dopant demonstrates that there is a strong hybridization of orbitals at the surface of the doped substrate because of the formation of a covalent bond, except for S... [more]

There is 0.032% cobalt and 0.56% sulfur in the cobalt-bearing V−Ti tailings in the Panxi Region, with the metal sulfide minerals mainly including FeS2, Fe1−xS, Co3S4, and (Fe,Co)S2, and the gangue minerals mainly including aluminosilicate minerals. The flotation process was used to recover cobalt and sulfur in the cobalt-bearing V−Ti tailings. The results showed that an optimized cobalt−sulfur concentrate with a cobalt grade of 2.08%, sulfur content of 36.12%, sulfur recovery of 85.79%, and cobalt recovery and 84.77% were obtained by flotation process of one roughing, three sweeping, and three cleaning under roughing conditions, which employed pulp pH of 8, grinding fineness of <0.074 mm occupying 80%, flotation concentration of 30%, and dosages of butyl xanthate, copper sulfate, and pine oil of 100 g/t, 30 g/t, and 20 g/t, respectively. Optimized one sweeping, two sweeping, and three sweeping conditions used a pulp pH of 9, and dosages of butyl xanthate, copper sulfate, and pine oi... [more]

Dendrimers are branched organic macromolecules with successive layers of branch units surrounding a central core. The molecular topology and the irregularity of their structure plays a central role in determining structural properties like enthalpy and entropy. Irregularity indices which are based on the imbalance of edges are determined for the molecular graphs associated with some general classes of dendrimers. We also provide graphical analysis of these indices for the above said classes of dendrimers.

The glycoalkaloids which are secondary metabolites from plants have proven to be of significant interest for their biological properties both in terms of their roles in plant biology and the effects they exhibit when ingested by humans. The main feature of the action of glycoalkaloids is their strong binding to 3β-hydroxysterols, such as cholesterol, to form complexes with the consequence that membrane structure is significantly perturbed, and leakage or release of contents inside cells or liposomes becomes possible. The glycoalkaloids have been studied for their ability to inhibit the growth of cancer cells and in other roles such as vaccine adjuvants and as synergistic agents when combined with other therapeutics. The glycoalkaloids have rich and complex physical behavior when interacting with model membranes for which many aspects are yet to be understood. This review introduces the general properties of glycoalkaloids and aspects of their behavior, and then summarizes their effects... [more]

Nano-sized metals have been introduced as a promising solution for microbial resistance to antimicrobial agents. Silver nanoparticles (AgNPs) have been proven to possess good antimicrobial activity. Green synthesis of AgNPs has been reported as safe, low cost and ecofriendly. This methodology uses extracts originating from different plants to reduce silver ions from AgNO3 into nano-sized particles. In this study, extracts of several plants including ginger, garlic, capsicum and their mixtures were successfully used to produce AgNPs. Numerous spectroscopic, light scattering and microscopic techniques were employed to characterize the synthesized AgNPs. Agar well diffusion assay was performed to investigate the antimicrobial activity of AgNPs. The biosynthesized AgNPs have spherical shape with a size range of 20−70 nm. Garlic extract, pure or in mixture with ginger extract, generated AgNPs of the smallest size. The presence of the plant-origin capping agents surrounding AgNPs was proven... [more]

In the past, 316L stainless steel (SS) has been the material of choice for implant manufacturing. However, the leaching of nickel ions from the SS matrix limits its usefulness as an implant material. In this study, an efficient approach for controlling the leaching of ions and improving its properties is presented. The composition of SS was modified with the addition of boron and niobium, which was followed by sintering in nitrogen atmosphere for 8 h. The X-ray diffraction (XRD) results showed the formation of strong nitrides, indicating the diffusion of nitrogen into the SS matrix. The X-ray photoelectron spectroscopy (XPS) analysis revealed that a nitride layer was deposited on the sample surface, thereby helping to control the leaching of metal ions. The corrosion resistance of the alloy systems in artificial saliva solution indicated minimal weight loss, indicating improved corrosion resistance. The cytotoxicity assessment of the alloy system showed that the developed modified stai... [more]

Application of foam in various upstream operations, such as in enhanced oil recovery, has gained significant attention in recent years. A good foaming agent should generate a stable foam, must be thermally stable (>90 °C, typical reservoir temperature), must have a high tolerance to salinity, and should have low adsorption on the reservoir rock. In view of this, four thermally stable and salt-tolerant polyoxyethylene cationic gemini surfactants were synthesized with different spacers (mono phenyl and biphenyl) and different counterions (Br− and Cl−). Foaming properties were evaluated using initial foam generation, foam volume stability at a given time, bubble count, and average foam bubble radius. The effect of counterions and nature of spacers, with and without the presence of salts, on foaming properties was evaluated. It was found that number of phenyl rings (mono phenyl and biphenyl) had no significant effect on foamability and foam stability in the presence or absence of salts. Ho... [more]

An in-depth understanding of the flow behaviors of materials deformed at high temperatures is of paramount significance. However, insufficient research on the nickel-based GH4698 alloy has resulted in inaccurate material flow prediction or even cracking in the practical billet opening of GH4698 large forgings. In this study, hot compressions were performed at 950−1150 °C and 0.001−3 s−1. Single-peaked strain-stress curves were obtained under various conditions, owing to dislocation motions in dynamic recrystallizations. The Arrhenius model was formulated to accurately describe the flow stress evolutions and the mean prediction error of the flow stress was 5.90%. Processing maps were constructed at various hot working conditions. It was found that the hot working ability of GH4698 markedly decreased under lower temperatures (950−1080 °C) and higher strain rates (0.1−3 s−1). Optimal thermal processing parameters were suggested. In sum, this study systematically investigated the flow beha... [more]