Face-centered cubic lattice F C C ( n ) has received extensive consideration as of late, inferable from its recognized properties and non-poisonous nature, minimal effort, plenitude, and basic creation process. The graph of a face-centered cubic cross-section contains cube points and face centres. A topological index of a molecular graph G is a numeric amount identified with G, which depicts its topological properties. In this paper, using graph theory tools, we computed the molecular descriptors (topological indices)—to be specific, Zagreb-type indices, a forgotten index, a Balaban index, the fourth version of an atom−bond connectivity index, and the fifth version of a geometric arithmetic index for face-centered cubic lattice F C C ( n ) .

The Co3O4/g-C3N4 hybrids are constructed via the incipient wetness impregnation method by depositing Co3O4 onto the exterior of g-C3N4, and then employed for Hg0 capture within 60−240 °C. The results show that the Co3O4/g-C3N4 hybrid with a Co3O4 content of 12 wt% performs optimally with the highest Hg0 removal efficiency of ~100% at or above 120 °C. The high performances of the Co3O4/g-C3N4 hybrids are probably attributed to the tight interfacial contact between Co3O4 and g-C3N4, with its improved electron transfer, inferring that cobalt oxide and g-C3N4 display a cooperative effect towards Hg0 removal. NO and SO2 shows a significant suppressive influence on the mercury capture performance, plausibly owing to the competing adsorption and side reactions.

Being able to control polymorphism of a crystal is of great importance to many industries, including the pharmaceutical industry, since the crystal’s structure determines significant physical properties of a material. While there are many conventional methods used to control the final crystal structure that comes out of a crystallization unit, these methods fail to go beyond a few known structures that are kinetically accessible. Recent studies have shown that externally applied fields have the potential to effectively control polymorphism and to extend the set of observable polymorphs that are not accessible through conventional methods. This computational study focuses on the application of high-intensity dc electric fields (e-fields) to induce solid-state transformation of glycine crystals to obtain new polymorphs that have not been observed via experiments. Through molecular dynamics simulations of solid-state α -, β -, and γ -glycine crystals, it has been shown that... [more]

Silver nanoparticle-based crystalline conductive films were synthesized using a simple and environmentally friendly method centered on chemical reduction. A stoichiometric balance of three different molecular weights of polyethylene glycol (PEG) was used as a capping agent. Resistivity, and its correlation with temperature and the particle size of nanoparticle films, was probed. The silver nanoparticles were characterized using thermogravimetric analysis (TGA) and field emission scanning electron microscopy (FESEM). Further silver films deposited on a glass substrate were characterized by FESEM, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and resistivity measurements. Particle size distribution and room temperature electrical conductivity were also investigated. The high conductivity of sintered films suggested applications for the ink-jet printing of electronic circuitry on thermally sensitive substrates.

Nanofluids have an enhanced thermal conductivity compared with their base fluid. Although many mechanisms have been proposed, few of them could give a satisfactory explanation of experimental data. In this study, a mechanism of heat transport enhancement is proposed based on the cross coupling of thermal and electric transports in nanofluids. Nanoparticles are viewed as large molecules which have thermal motion together with the molecules of the base fluid. As the nanoparticles have surface charges, the motion of nanoparticles in the high-temperature region will generate a relatively strong varying electric field through which the motion will be transported to other nanoparticles, leading to a simultaneous temperature rise of low-temperature nanoparticles. The local base fluid will thus be heated up by these nanoparticles through molecular collision. Every nanoparticle could, therefore, be considered as an internal heat source, thereby enhancing the equivalent thermal conductivity sign... [more]

Accurate determination of the performance and precise prediction of the state of health (SOH) of lithium-ion batteries are necessary to ensure reliability and efficiency in real-world application. However, most SOH offline studies were based on dynamic stress tests, which only reflect the universal rule of degradation, but are not necessarily applicable for real-world applications. This paper presents an experimental evaluation of two different operations of real-world plug-in hybrid electric vehicles with LiFePO₄ batteries as energy-storage systems. First, the LiFePO₄ batteries were subjected to a set of comparative experimental tests that consider the effects of charge depleting (CD) and charge sustaining (CS) operations. Then, different voltage analysis along with the close-to-equilibrium open circle voltage was utilized to evaluate the performance of the batteries in life cycles. Finally, a qualitative relationship between the external factors (the percentage of time of CD/CS opera... [more]

Fire hazard during ship transportation of certain modern solid fuels is identified. A particular mechanism which may lead to catastrophic ship fire is discussed. A mathematical model predicting time to such fully developed fire (flashover time) I s proposed. An analytical solution is obtained for the developed model. An important part of this solution is a closed form analytical description of the smoke filling dynamics in a closed compartment. It is demonstrated that flashover time depends on a number of parameters. The relative importance of these parameters is discussed. Particular significance is attributed to fuel soot propensity (fuel soot yield) which is an intrinsic fuel property. This parameter controls the intensity of radiative heat exchange in the compartment, and its influence on flashover time is of paramount importance. It is suggested that fuels are ranked with respect to this parameter in order to describe their relative fire hazards. This ranking should be implemented... [more]

For the thermochemical performance implementation of Mg(OH)₂ as a heat storage medium, several hybrid materials have been investigated. For this study, high-performance hybrid materials have been developed by exploiting the authors’ previous findings. Expanded graphite (EG)/carbon nanotubes (CNTs)-Mg(OH)₂ hybrid materials have been prepared through Mg(OH)₂ deposition-precipitation over functionalized, i.e., oxidized, or un-functionalized EG or CNTs. The heat storage performances of the carbon-based hybrid materials have been investigated through a laboratory-scale experimental simulation of the heat storage/release cycles, carried out by a thermogravimetric apparatus. This study offers a critical evaluation of the thermochemical performances of developed materials through their comparison in terms of heat storage and output capacities per mass and volume unit. It was demonstrated that both EG and CNTs improves the thermochemical performances of the storage medium in terms of reaction r... [more]

Thin-film solar cells enable a strong reduction of the amount of silicon needed to produce photovoltaic panels but their efficiency lowers. Placing metallic or dielectric nanoparticles over the silicon substrate increases the light trapping into the panel thanks to the plasmonic scattering from nanoparticles at the surface of the cell. The goal of this paper is to optimize the geometry of a thin-film solar cell with silver and silica nanoparticles in order to improve its efficiency, taking into account the amount of silver. An efficient evolutionary algorithm is applied to perform the optimization with a reduced computing time.

In view of a possible use as anode materials in acidic direct alcohol fuel cells, the electro-catalytic activity of Pt-Ni and Pt-M-Ni (M = Ru, Sn) catalysts for methanol and ethanol oxidation has been widely investigated. An overview of literature data regarding the effect of the addition of Ni to Pt and Pt-M on the methanol and ethanol oxidation activity in acid environment of the resulting binary and ternary Ni-containing Pt-based catalysts is presented, highlighting the effect of alloyed and non-alloyed nickel on the catalytic activity of these materials.

Carbonaceous adsorbents with both high sulfur capacity and easy regeneration are required for flue gas desulfurization. A hierarchical structure is desirable for SO2 removal, since the micropores are beneficial for SO2 adsorption, while the mesopore networks facilitate gas diffusion and end-product H2SO4 storage. Herein, an ordered hierarchical porous carbon was synthesized via a soft-template method and subsequent activation, used in SO2 removal, and compared with coal-based activated carbon, which also had a hierarchical pore configuration. The more detailed, abundant micropores created in CO2 activation, especially the ultramicropores (d < 0.7 nm), are essential in enhancing the SO2 adsorption and the reserves rather than the pore patterns. While O2 and H2O participate in the reaction, the hierarchical porous carbon with ordered mesopores greatly improves SO2 removal dynamics and sulfur capacity, as this interconnecting pore pattern facilitates H2SO4 transport from micropores to... [more]

The objective of this research was to explore the changes of the pore structure and surface properties of nitric-modified lignite and base the adsorption performance on physical and chemical adsorbent characteristics. To systematically evaluate pore structure and surface chemistry effects, several lignite samples were treated with different concentrations of nitric acid in order to get different pore structure and surface chemistry adsorbent levels. A common heavy metal ion contaminant in water, Pb2+, served as an adsorbate probe to demonstrate the change of modified lignite adsorption properties. The pore structure and surface properties of lignite samples before and after modification were characterized by static nitrogen adsorption, X-ray diffraction, Scanning electron microscope, Fourier transform infrared spectroscopy, zeta potential, and X-ray photoelectron spectroscopy. The experimental results showed that nitric acid modification can increase the ability of lignite to adsorb Pb... [more]

Rocks are natural heterogeneous materials. It is common for a rock to have several kinds of minerals, which will have a significant effect on its mechanical behavior. The purpose of the numerical simulation study in this paper is to explore the effects of minerals on the crack patterns and mechanical properties of rocks. First, the corresponding calculation model is established by using the discrete element method (DEM), whereby the mechanical parameters of the blocks and joints in the Tyson polygon procedure are fitted with the rock properties obtained in the laboratory. Then, various combination models of different mineral sizes and ratios are established to study the effects of mineral size, position, and ratio on the fracture distribution and mechanical properties of rock samples. The results indicate that with increased circle size of the center mineral and the mineral ratio, the elastic modulus and uniaxial compression strength (UCS) of the model gradually increase. The drop degr... [more]

We investigated the performance of viscoelastic surfactant (VES) solution when applied in treatment on the uninvaded matrix using core flooding tests to analyze the impact of VES/CaCl2 concentration on fluid viscosity. In this paper, core samples from Tahe carbonate reservoir, with an average permeability less than 0.02 × 10−3 μm−2 and a small average porosity in the range of approximately 0.04−5.24% are used in the experiments. Computed tomography (CT) scanning is used to provide a detailed description of inner structure variation of cores after the acid system treatment. The results confirmed that a large pressure difference contributed to fracture propagation and the relative permeability of water increased significantly after the treatment. It was also found that higher concentrations of VES and/or Ca2+ induced higher viscosity and a stronger fracturing effect, while a lower concentration improved the reaction rates and etching effect, generating small worm holes inside the core. F... [more]

Chitosan films containing citric acid were prepared using a multi-step process called heterogeneous crosslinking. These films were neutralized first, followed by citric acid addition, and then heat treated at 150 °C/0.5 h in order to potentially induce covalent crosslinking. The viscoelastic storage modulus, E′, and tanδ were studied using dynamic mechanical analysis, and compared with neat and neutralized films to elucidate possible crosslinking with citric acid. Films were also prepared with various concentrations of a model crosslinker, glutaraldehyde, both homogeneously and heterogeneously. Based on comparisons of neutralized films with films containing citric acid, and between citric acid films either heat treated or not heat treated, it appeared that the interaction between chitosan and citric acid remained ionic without covalent bond formation. No strong evidence of a glass transition from the tanδ plots was observable, with the possible exception of heterogeneously crosslinked... [more]

Solid-gas coupling coal-like materials are essential for simulating coal and gas outbursts and the long-term safety study of CO2 sequestration in coal. However, reported materials still differ substantially from natural coal in mechanical, deformation and gaseous properties; the latter two aspects are common not considered. There is a lack of a definite and quantitative preparation method of coal-like materials with high similarity for future reference. Here, 25 groups of raw material ratios were designed in the orthogonal experiment using uniaxial compression, shearing and adsorption/desorption tests. Experiment results indicated that the coal-like materials were highly similar to soft coals in properties mentioned above. And range analysis revealed the key influencing factors of each mechanical index. The gypsum/petrolatum ratio controls the density, compressive strength, elastic modulus, cohesion and deformation characteristic. The coarse/fine coal powder (1−2 and 0−0.5 mm) controls... [more]

Whether the variation of pore structures and movable fluid characteristics enhance, deteriorate, or have no influence on reservoir quality has long been disputed, despite their considerable implications for hydrocarbon development in tight sandstone reservoirs. To elucidate these relationships, this study systematically analyzes pore structures qualitatively and quantitatively by various kinds of direct observations, indirect methods, and imaging simulations. We found that the uncertainty of porosity measurements, caused by the complex pore-throat structure, needs to be eliminated to accurately characterize reservoir quality. Bulk water was more easily removed, while surface water tended to be retained in the pores, and the heterogeneity of pore structures was caused by the abundance of tiny pores. The rates of water saturation reduction in macropores are faster than those for tiny pores, and sandstones with poor reservoir quality show no marked descending of lower limits of movable po... [more]

Mixed ionic-electronic conducting membranes have seen significant progress over the last 25 years as efficient ways to obtain oxygen separation from air and for their integration in chemical production systems where pure oxygen in small amounts is needed. Perovskite materials are the most employed materials for membrane preparation. However, they have poor phase stability and are prone to poisoning when subjected to CO2 and SO2, which limits their industrial application. To solve this, the so-called dual-phase membranes are attracting greater attention. In this review, recent advances on self-supported and supported oxygen membranes and factors that affect the oxygen permeation and membrane stability are presented. Possible ways for further improvements that can be pursued to increase the oxygen permeation rate are also indicated. Lastly, an overview of the most relevant examples of membrane reactors in which oxygen membranes have been integrated are provided.

The use of hydrogen gas as a means of decoupling supply from demand is crucial for the transition to carbon-neutral energy sources and a greener, more distributed energy landscape. This work shows how simple commercially available titanium nitride coatings can be used to extend the lifetime of 316 grade stainless-steel electrodes for use as the cathode in an alkaline electrolysis cell. The material was subjected to accelerated ageing, with the specific aim of assessing the coating’s suitability for use with intermittent renewable energy sources. Over 2000 cycles lasting 5.5 days, an electrolytic cell featuring the coating outperformed a control cell by 250 mV, and a reduction of overpotential at the cathode of 400 mV was observed. This work also confirms that the coating is solely suitable for cathodic use and presents an analysis of the surface changes that occur if it is used anodically.

Membrane reactors have demonstrated a large potential for the production of hydrogen via reforming of different feedstocks in comparison with other reactor types. However, the long-term performance and stability of the applied membranes are extremely important for the possible industrial exploitation of these reactors. This study investigates the long-term stability of thin-film Pd-Ag membranes supported on porous Al₂O₃ supports. The stability of five similarly prepared membranes have been investigated for 2650 h, up to 600 °C and in fluidized bed conditions. Results show the importance and the contribution of the sealing of the membranes at temperatures up to 500 °C. At higher temperatures the membranes surface deformation results in pinhole formation and a consequent decrease in selectivity. Stable operation of the membranes in a fluidized bed is observed up to 450 °C, however, at higher temperatures the scouring action of the particles under fluidization causes significant deformati... [more]

In this study, we attempted the preparation of gac oil-loaded solid lipid nanoparticles (SLNs) by the high-speed homogenization method using Naterol SE solid lipid, a cosmetic self-emulsifying base, and surfactant and investigated the effects of different conditions on the characteristics of the resulting nanoparticles. The suspensions containing 5% active agents (gac-oil, w/w) were dispersed in a surfactant concentration of 5% (w/w) (Span 80:Tween 80 ratio of 28:72 w/w) and 2.5% (w/w) of solid lipid (Naterol SE) concentration. Suitable conditions for hot homogenization were 13,000 rpm, 60 min and 60 °C for speed, time and temperature, respectively. The suitable conditions for the subsequent cold homogenization were 25 min of homogenization time and 5 °C of temperature. The results showed that the mean size of SLNs-gac oil was 107 nm (measured by laser diffraction spectrometry, LDS), and dried size of SLNs-gac oil ranged from 50 to 80 nm (measured by transmission electron microscope, T... [more]

With the rapid increase in production of lithium-ion batteries (LIBs) and environmental issues arising around the world, cathode materials, as the key component of all LIBs, especially need to be environmentally sustainable. However, a variety of life cycle assessment (LCA) methods increase the difficulty of environmental sustainability assessment. Three authoritative LCAs, IMPACT 2002+, Eco-indicator 99(EI-99), and ReCiPe, are used to assess three traditional marketization cathode materials, compared with a new cathode model, FeF₃(H₂O)₃/C. They all show that four cathode models are ranked by a descending sequence of environmental sustainable potential: FeF₃(H₂O)₃/C, LiFe0.98Mn0.02PO₄/C, LiFePO₄/C, and LiCoO₂/C in total values. Human health is a common issue regarding these four cathode materials. Lithium is the main contributor to the environmental impact of the latter three cathode materials. At the midpoint level in different LCAs, the toxicity and land issues for LiCoO₂/C, the non-... [more]

Aquaporins are water channel proteins in cell membrane, highly specific for water molecules while restricting the passage of contaminants and small molecules, such as urea and boric acid. Cysteine functional groups were installed on aquaporin Z for covalent attachment to the polymer membrane matrix so that the proteins could be immobilized to the membranes and aligned in the direction of the flow. Depth profiling using x-ray photoelectron spectrometer (XPS) analysis showed the presence of functional groups corresponding to aquaporin Z modified with cysteine (Aqp-SH). Aqp-SH modified membranes showed a higher salt rejection as compared to unmodified membranes. For 2 M NaCl and CaCl₂ solutions, the rejection obtained from Aqp-SH membranes was 49.3 ± 7.5% and 59.1 ± 5.1%. On the other hand, the rejections obtained for 2 M NaCl and CaCl₂ solutions from unmodified membranes were 0.8 ± 0.4% and 1.3 ± 0.2% respectively. Furthermore, Aqp-SH membranes did not show a significant decrease in salt... [more]

The application of circulating fluidized bed technology in calcium looping (CaL) requires that CaO-based sorbents should be manufactured in the form of spherical pellets. However, the pelletization of powdered sorbents is always hampered by the problem that the mechanical strength of sorbents is improved at the cost of loss in CO₂ sorption performance. To promote both the CO₂ sorption and anti-attrition performance, in this work, four kinds of pore-forming materials were screened and utilized to prepare sorbent pellets via the extrusion-spheronization process. In addition, impacts of the additional content of pore-forming material and their particle sizes were also investigated comprehensively. It was found that the addition of 5 wt.% polyethylene possesses the highest CO₂ capture capacity (0.155 g-CO₂/g-sorbent in the 25th cycle) and mechanical performance of 4.0 N after high-temperature calcination, which were about 14% higher and 25% improved, compared to pure calcium hydrate pellet... [more]

This paper presents the experimental results obtained with the non-contact three-dimensional deformation measuring system⁻ARAMIS and finite element analysis performed using ANSYS of three slabs made of high-performance concrete (HPC) and hybrid (steel/ST and polypropylene/PP) fibre reinforced high-performance concrete (FRHPC). The research was performed on reinforced concrete (RC) slabs with a web mesh of ϕ8 mm bars. All the slabs had an identical amount of steel bars and differed by the fibre volume content. The main objective of the research was to determine the impact of adding polypropylene and steel fibres on the carrying capacity and ductility of HPC slabs. Analysis of the results was conducted based on load⁻deflection curves, crack distribution, vertical displacements and strains. The research findings indicate that fibres may improve peak strength. The presence of PP and ST hybrid fibres in HPC restricted the propagation of cracks. The energy absorption capacity as well as the... [more]