Small Mole Research Articles

Glass forming phase diagram and local structure of Kob-Andersen binary Lennard-Jones nanoparticles.

Molecular dynamics simulation is used to study glass formation in Kob-Andersen binary Lennard-Jones nanoparticles and determine the glass forming phase diagram for the system as a function of composition. The radial distribution function, a Steinhardt bond-orientational order parameter, and favored local structure analysis are used to distinguish between glassy and ordered systems. We find that surface enrichment of the large atoms alters the nanoparticle core composition, leading to an overall shift of the glass forming region to lower small atom mole fractions, relative to the bulk system. At small atom mole fraction, xB = 0.1, the nanoparticles form a solid with an amorphous core, enriched with the small atoms, surrounded by a partially ordered surface region, enriched with the large atom component. The most disordered glass nanoparticles occur at xB ≈ 0.3, but the surface-core enrichment leads to the crystallization of the nanoparticle to the CsCl crystal above xB ≈ 0.35, which is lower than observed in the bulk. The glass transition temperatures of the nanoparticles are also significantly reduced. This allows the liquid to remain dynamic to low temperatures and sample the low energy inherent structure minima on the potential energy surface containing a high abundance of favoured local structures.

ACID ORANGE 52 DYE DEGRADATION BY ELECTROCATALYTIC PLUS PHOTOCATALYTIC TECHNIQUE AND INTERMEDIATES DETECTION

The degradation efficiency of Acid Orange 52 dye in an aqueous solutions using the combination of electrocatalytic and photocatalytic processes has been studied. Electrocatalytic and photocatalytic methods in practice reckon among advanced oxidation processes (AOPs). The effect of catalyst B dosage and irradiarion time on the rate of mentioned dye degradation was studied in the photocatalytic process. It was shown, that when Acid Orange 52 simulated dye wastewater was treated by electrocatalytic technique under optimal conditions with catalyst A, the decolorization treatment effect was 95 % in visible part of light spectrum (464 nm) and 38.6 % in ultraviolet part (270 nm), respectively. When the combined electrocatalytic-photocatalytic technique was processed with catalysts A and B, the color removal rate of dye could reach 99.3% (464 nm) and 91.5% (270 nm), respectively. The large amount of products of small mole weight was formed in the course of oxidation reaction. Moreover, the obtained values of chemical oxygen demand (COD) and total organic carbon (TOC) witnessed, that the combination of electrocatalytic and photocatalytic processes could significantly improve the biodegradability of dye as a whole．It was shown, that the removal rate of COD and TOC, respectively, were 54.3% and 72.8%. The reaction intermediates were determined by electrospray ionization-mass spectrometry (ESI-MS) analysis, and as a result, the probable degradation mechanism (pathway) has been proposed. The results of the work may be useful as theoretical bases for designing effective resource-saving, technically efficient and economically sound wastewater treatment systems, containing hardly biodegradable azo dyes.Forcitation:Zhao H., Zhong H., Sun L., Xia D., Nevsky A.V. Acid Orange 52 dye degradation by electrocatalytic plus photocatalytic technique and intermediates detection. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2018. V. 61. N 4-5. P. 111-118

Change of hydrogen bonding structure in ionic liquid mixtures by anion type.

Ionic liquid mixtures have gained attention as a way of tuning material properties continuously with composition changes. For some mixture systems, physicochemical properties such as excess molar volume have been found to be significantly different from the value expected by linear interpolation, but the origin of this deviation is not well understood yet. The microstructure of the mixture, which can range from an ideal mixture of two initial consisting ionic liquids to a different structure from those of pure materials, has been suggested as the origin of the observed deviation. The structures of several different ionic liquid mixtures are studied by IR spectroscopy to confirm this suggestion, as a particular IR absorption band (νC(2)-D) for the moiety participating in the hydrogen bonding changes sensitively with the change of the anion in the ionic liquid. The absorbance of νC(2)-D changes proportionally with the composition, and a relatively small excess molar volume is observed for the mixtures containing an electronegative halide anion. By contrast, the absorbance changes nonlinearly, and the excess molar volumes are larger for the mixtures of which one of the anions has multiple interaction sites.

How Short-Lived Ikaite Affects Calcite Crystallization

The pathways of CaCO3 crystallization are manifold, often involving one or several metastable amorphous or nanocrystalline intermediate phases. The presence of such intermediates is often overlooked, because they are short-lived and/or occur at small molar fractions. However, their occurrence does not just impact the mechanisms and pathways of formation of the final stable CaCO3 phase, but also affects their crystal size, shape, and structure. Here we document the presence of a short-lived intermediate through in situ and time-resolved small and wide-angle X-ray scattering combined with high resolution electron microscope observations. When ikaite forms concomitant with the dissolution of amorphous calcium carbonate (ACC) but prior to calcite formation, fairly large glendonite-type calcite crystals grow despite the presence of citrate ligands that usually reduce crystal size. These were ideal seeding crystals for further crystallization from supersaturated ions in solution. In contrast, in the absence of ikaite the crystallization of calcite proceeds through transformation from ACC, resulting in fine-grained spherulitic calcite with sizes ∼8 times smaller than when ikaite was present. Noteworthy is that the formation of the intermediate ikaite, although it consumes less than 3 mol % of the total precipitated CaCO3, still clearly affected the calcite formation mechanism.

First postcranial remains of Multituberculata (Allotheria, Mammalia) from Gondwana

Multituberculates (Allotheria) are generally regarded as the evolutionarily most successful and longest-lived (Middle Jurassic to late Eocene) clade of Mesozoic and early Paleogene mammals. Despite this “reputation” and the fact that the group is particularly well represented in both taxonomic diversity and relative abundance on Laurasian landmasses during the Cretaceous and Paleocene, multituberculates are exceedingly poorly represented on the southern supercontinent Gondwana. Previous records on Gondwanan landmasses have been based on fragmentary dental remains and all except the three most recently published (each represented by a single isolated tooth or fragment of tooth) have been disputed and allocated to either Haramiyida or Gondwanatheria. Furthermore, several previous records, disputed or not, are based on fragmentary dental remains of a type (plagiaulacoid) that has evolved independently several times in mammalian evolution.Here we place on record a multituberculate femur from the Upper Cretaceous (Maastrichtian) Maevarano Formation of the Mahajanga Basin, Madagascar. This specimen, although fragmentary as well, exhibits a number of features common to all multituberculate femora: neck cylindrical in cross section and set apart from shaft; greater trochanter prominent, extending proximally beyond head, inclined dorsally, and separated from neck by deep incisure; lesser trochanter prominent and protruding ventrally; posttrochanteric fossa present on ventral aspect, lateral to lesser trochanter; subtrochanteric tubercle present on dorsal aspect, distal to incisure between greater trochanter and neck; diaphysis straight, elliptical in cross section (slightly compressed dorsoventrally); and third trochanter absent. Three of these features (prominent, ventrally placed lesser trochanter; presence of posttrochanteric fossa; presence of subtrochanteric tubercle) are regarded as autapomorphies of Multituberculata. This specimen therefore not only independently and conclusively confirms the presence of the clade on Madagascar—previously based on a small molar fragment—but on the entire supercontinent as well.

Automatic diagnosis of melanoma using linear and nonlinear features from digital image.

Melanoma is the most serious type of skin cancer and causes more deaths than other forms of skin cancer. It is a tiny small malignant mole that is usually black or brown but also appears in other color patterns. Early detection of melanoma is key as this is the time period when it is most likely to be cured. Due to the advancement of smartphone technology, automatic and efficient detection of melanoma mole using a smartphone is an active area of research. In this study, we developed an automatic melanoma diagnosis system using images captured from the digital camera. Our work differs from other studies in the area of segmentation of melanoma region and consideration of non-linear features for classification of malignant and benign melanoma. In this paper, a combination of Otsu and k-means clustering segmentation methods are applied to automatically segment and extract the borders of affected region with satisfactory accuracy. Also, we explored and extracted different non-linear features along with color and texture features existed in literature from the lesion mole. The effectiveness of these features was predicted with a machine learning model consisting of five different classifiers. Our model predicted the diagnosis of mole with an accuracy of 89.7%, i.e., around 10% more than reported results by others (to the best of our knowledge) with the same database.

Drag reduction behavior of hydrolyzed polyacrylamide/polysaccharide mixed polymer solutions—effect of solution salinity and polymer concentration

Anionic polyacrylamide is a hydrolyzed form of polyacrylamide (HPAM), which suffers from mechanical degradation at turbulent flow rates. In order to investigate the possibility of improving the shear resistance of HPAM, various polyacrylamide/polysaccharide mixtures as well as single xanthan gum (XG) and guar gum (GG) polymer solutions were prepared and drag reduction (DR) measurements were performed in a closed flow loop. It was found that the DR efficiencies of both XG and GG solutions were directly proportional to polymer concentration and both solutions exhibited excellent mechanical resistance at turbulent conditions. The presence of XG in concentrated HPAM/XG solutions (C > 450 wppm) significantly improved both DR efficiency and shear resistance of the solutions (6–8% decline after shearing for 2 h). GG solutions exhibited smaller DR efficiencies than XG solutions. Due to small molar mass and low flexibility, GG was not as good a friction reducer as XG and HPAM; therefore, the presence of GG did not improve the DR behavior of the binary solutions. Another issue associated with HPAM is sensitivity to the presence of salt ions in the solution. The effect of salt on the DR behavior was verified by addition of 2% KCl to single and binary solutions. Drag reduction efficiencies of HPAM/XG/KCl solutions were 28 and 20% compared to 10% DR of 1000 wppm HPAM/KCl solution. It was found that the presence of XG in binary solutions significantly reduced the negative effect of salt ions on HPAM molecules.

The mitochondrial VDAC of bean seeds recruits phosphatidylethanolamine lipids for its proper functioning

The voltage-dependent anion-selective channel (VDAC) is the main pathway for inorganic ions and metabolites through the mitochondrial outer membrane. Studies recently demonstrated that membrane lipids regulate its function. It remains, however, unclear how this regulation takes place. In this study, we show that phospholipids are key regulators of Phaseolus VDAC function and, furthermore, that the salt concentration modulates this regulation. Both selectivity and voltage dependence of Phaseolus VDAC are very sensitive to a change in the lipid polar head from PC to PE. Interestingly enough, this dependence is observed only at low salt concentration. Furthermore, significant changes in VDAC functional properties also occur with the gradual methylation of the PE group pointing to the role of subtle chemical variations in the lipid head group. The dependence of PcVDAC gating upon the introduction of a small mole fraction of PE in a PC bilayer has prompted us to propose the existence of a specific interaction site for PE on the outer surface of PcVDAC.Eventually, comparative modeling and molecular dynamics simulations suggest a potential mechanism to get insight into the anion selectivity enhancement of PcVDAC observed in PE relative to PC.

Thermodynamic modelling of an onsite methanation reactor for upgrading producer gas from commercial small scale biomass gasifiers

Small scale biomass gasifiers have the advantage of having higher electrical efficiency in comparison to other conventional small scale energy systems. Nonetheless, a major drawback of small scale biomass gasifiers is the relatively poor quality of the producer gas. In addition, several EU Member States are seeking ways to store the excess energy that is produced from renewables like wind power and hydropower. A recent development is the storage of energy by electrolysis of water and the production of hydrogen in a process that is commonly known as “power-to-gas”. The present manuscript proposes an onsite secondary reactor for upgrading producer gas by mixing it with hydrogen in order to initiate methanation reactions. A thermodynamic model has been developed for assessing the potential of the proposed methanation process. The model utilized input parameters from a representative small scale biomass gasifier and molar ratios of hydrogen from 1:0 to 1:4.1. The Villar-Cruise-Smith algorithm was used for minimizing the Gibbs free energy. The model returned the molar fractions of the permanent gases, the heating values and the Wobbe Index. For mixtures of hydrogen and producer gas on a 1:0.9 ratio the increase of the heating value is maximized with an increase of 78%. For ratios higher than 1:3, the Wobbe index increases significantly and surpasses the value of 30 MJ/Nm3.

A strontium isotope and trace element geochemical study of dolomite-bearing bentonite deposits in Bavaria (Germany)

AbstractThe Landshut bentonites that formed from Ca- and Mg-poor rhyolitic tuffs in a fluviatile-lacustrine depositional environment of the Miocene Upper Freshwater Molasse, southern Germany, contain abundant palustrine, pedogenic and groundwater carbonates. Geochemical analyses of dolomites, calcites and smectites from bentonites of various environments by X-ray diffraction, thermal ionization mass spectrometry, inductively coupled plasma-mass spectrometry, and handheld X-ray fluorescence yield new insights into the compositions of fluids and sources of imported components involved in carbonate formation and bentonitization, as well as the timing of bentonite formation. Evaporated, Sr-rich brackish surface water with a molar Mg/Ca ratio of 2–5, derived mostly from the weathering of detrital carbonates, was involved in dolomite and bentonite formation in palustrine and some pedogenic environments. However, Sr-poor groundwater with a molar Mg/Ca ratio of ∼ 1 and a stronger silicate weathering component caused bentonite and calcite formation in strictly pedogenic and groundwater settings. The 87Sr/86Sr and molar Mg/Ca in the smectite interlayers indicate later cation exchange with water having more radiogenic Sr sources and smaller molar Mg/Ca ratios. The Rb-Sr data indicate the common presence of detrital illitic phases in the <0.2 μm fractions of the bentonites. Cogenetic palustrine dolomite and a single smectite residue sample which lacks this detrital illitic phase provide an age constraint for bentonitization at 14.7 ± 4.1 Ma identical to primary ash deposition. Thus a rapid onset of bentonitization of accumulated ash and dolomite formation in evaporation-driven wetland environments is indicated for the genesis of the Landshut bentonites.

Boltzmann Analysis of Cryogenic $\text{He}$ –$\text{H}_{\text{2}}$ Gas Mixtures as Dielectric Media for High-Temperature Superconducting Power Devices

Analysis of the dielectric properties of gas mixtures in the context of their application as cryogens for high-temperature superconducting power applications is presented. Boltzmann analysis was conducted for pure gaseous helium (He) and its mixtures consisting of small mole fractions of gaseous hydrogen (H 2 ) to establish a theoretical foundation for the observed enhancement in dielectric strength at cryogenic temperatures. Boltzmann analysis showed that the electron energy distribution function shifts to the lower energy region, the reduced ionization coefficient (α/N), and the reduced effective ionization coefficient ((α - η)/N) decreases, whereas the reduced attachment coefficient (η/N) and the reduced critical electric field ((E/N)cr) increases as the mole fractions of H 2 increase in the He-H 2 mixture. The results of the analysis predict a persisting enhancement of dielectric strength by adding larger amounts of H 2 beyond the reported 4 mol% in the He-H 2 mixtures. The analysis also provides a basis for identifying a suitable gas mixture for gaseous cryogen cooled superconducting device with a required power rating.

Essential roles of G9a in cell proliferation and differentiation during tooth development

Teeth develop through interactions between epithelial and mesenchymal tissues mediated by a signaling network comprised of growth factors and transcription factors. However, little is known about how epigenetic modifiers affect signaling pathways and thereby regulate tooth formation. We previously reported that the histone 3 lysine 9 (H3K9) methyltransferase (MTase) G9a is specifically enriched in the tooth mesenchyme during mouse development. In this study, we investigated the functions of G9a in tooth development using G9a conditional knockout (KO) mice. We used Sox9-Cre mice to delete G9a in the tooth mesenchyme because Sox9 is highly expressed in the mesenchyme derived from the cranial neural crest. Immunohistochemical analyses revealed that G9a expression was significantly decreased in the mesenchyme of Sox9-Cre;G9afl/fl (G9a cKO) mice compared with that in Sox9-Cre;G9a fl/+(control) mice. Protein levels of the G9a substrate H3K9me2 were also decreased in the tooth mesenchyme. G9a cKO mice showed smaller tooth germ after embryonic day (E) 16.5 and E17.5, but not at E15.5. The developing cusp tips, which were visible in control mice, were absent in G9a cKO mice at E17.5. At 3 weeks after birth, small first molars with smaller cusps and unseparated roots were formed. Organ culture of tooth germs derived from E15.5 cKO mouse embryos showed impaired tooth development, suggesting that tooth development per se is affected independently of skull development. BrdU labeling experiments revealed that the proliferation rates were decreased in the mesenchyme in G9a cKO mice at E17.5. In addition, the proliferation rates in the tooth inner enamel epithelium were also decreased. In situ hybridization revealed altered localization of genes associated with tooth development. In cKO mice, intensively localized expression of mRNAs encoding bone morphogenic protein (Bmp2 and Bmp4) was observed in the tooth mesenchyme at E17.5, similar to the expression patterns observed in control mice at E15.5. Localization of Shh and related signaling components, including Gli1, Ptch1, and Ptch2, in the tooth mesenchyme of cKO mice was generally similar to that at earlier stages in control mice. In addition, expression of Fgf3 and Fgf10 in the mesenchyme was decreased in G9a cKO mice at P0. Expression levels of Fgf9 and p21, both of which were expressed in the secondary enamel-knot, were also decreased. Thus, the expression of genes associated with tooth development was delayed in cKO mice. Our results suggest that H3K9MTase G9a regulates cell proliferation and timing of differentiation and that G9a expression in the tooth mesenchyme is required for proper tooth development.

Effect of humidity on surface structure and permeation of triblock terpolymer derived SNIPS membranes

Block copolymer (BCP) ultrafiltration (UF) membranes derived from a hybrid process of BCP self-assembly and non-solvent induced phase separation (SNIPS) exhibit an asymmetric structure consisting of ordered pores in a selective skin layer above a highly permeable substructure. In this work, we investigate relative humidity (RH) as a casting condition that influences poly(isoprene-b-styrene-b-4-vinylpyridine) (ISV) membrane surface structure in terms of order and uniformity. An optimum RH of 40–45% is determined to produce membranes characterized by a high density of square packed pores with a narrow pore size distribution. Membranes cast at lower and higher RH show a drop off in order and uniformity. The RH dependent structural changes correlate well with small molar mass dye solute (methyl orange; molar mass of 327 g/mol) diffusion rates. Membranes cast at 40% RH reveal higher diffusivity than when cast at 75% RH. The rate of permeation is further controlled via pH dependent pore closure as well as through ISV terpolymer molecular architecture with increasing solute diffusivity observed in membranes cast from increasing terpolymer molar mass. Experimental findings on small molar mass solute permeability can only be accounted for when compared with theoretical predictions from a hydrodynamic theory combined with the effects of tortuosity when a simplified membrane structure is assumed. Results suggest that SNIPS derived BCP membranes may have potential for applications in drug delivery.

Improving performances of double-chain single-head surfactants for SP flooding by combining with conventional anionic surfactants

ABSTRACTThe binary surfactant mixtures of 1,3-dialkyl (diC8-diC12) glyceryl ether ethoxylates with didodecylmethylhydroxylpropyl sulfobetaine (diC12HSB) are good formulations for surfactant–polymer flooding of Daqing crude oil, China, but suffer from low aqueous solubility. By combining with α-olefin sulfonates (AOS) at small molar fractions, the aqueous solubility of the formulations can be significantly improved due to the formation of charged mixed micelles. The ternary formulations can reduce Daqing crude oil/connate water interfacial tension to ultralow at a wide range of total surfactant concentration (0.625 ∼ 10 mM), have good resistance to adsorption by sandstone, and can keep sandstone surface water-wet.

Alternative Route to Nanoscale Aggregates with a pH-Responsive Random Copolymer.

A random copolymer, poly(methyl methacrylate-co-2-dimethylaminoethyl methacrylate) (poly(MMA-co-DMAEMA)) is shown to form nanoscale aggregates (NAs) (∼20 nm) at copolymer concentrations ≥10% w/w, directly from the preformed surfactant-stabilized latex (∼120 nm) in aqueous solution. The copolymer is prepared by conventional emulsion polymerization. Introducing a small mole fraction of DMAEMA (∼10%) allows the copolymer hydrophilicity to be adjusted by the pH and external temperature, generating NAs with tuneable sizes and a defined weight-average aggregation number, as observed by dynamic light scattering (DLS) and small-angle neutron scattering (SANS). These NAs are different from the so-called mesoglobular systems and are insensitive to temperature at fixed pH. The relatively broad chemical composition distribution of the copolymer and lumpy (or blocky but not diblock) incorporation of DMAEMA mean that the NAs cannot be simply thought of as conventional polymer micelles. In the acidic pH regime, the amphiphilic copolymer exhibits a defined critical assembly concentration (CAC) and a minimum air-water surface tension of 45.2 mN m-1. This copolymer represents a convenient route to self-assembled NAs, which form directly in aqueous dispersions after pH and temperature triggers, rather than the typically applied (and time-consuming) water-induced micellization approach for common polymer micelles.

Cationic gemini surfactant as a dual linker for a cholic acid-modified polysaccharide in aqueous solution: thermodynamics of interaction and phase behavior.

Understanding the thermodynamics of formation of biocompatible aggregates is a key factor in the bottom up approach to the development of novel types of drug carriers and their structural tuning using small amphiphilic molecules. We chose an anionic amphiphilic and biocompatible polymer that consists of a dextran and grafted cholic acid pendants, randomly distributed along the dextran backbone, with a degree of substitution (DS) of 15 mol% (designated Dex-15CACOONa). The thermodynamics of interaction and phase behavior of mixtures of this polyelectrolyte and a cationic gemini surfactant hexanediyl-α,ω-bis(dodecyldimethylammonium bromide) (C12C6C12Br2) or its monomer surfactant dodecyltrimethylammonium bromide (DTAB) in aqueous solution were characterized by isothermal titration calorimetry (ITC) and turbidity, together with cryogenic transmission electron microscopy (Cryo-TEM). The various critical concentrations and the enthalpy changes of the corresponding phase transitions for the oppositely charged system were obtained from the plots of the observed enthalpy change (ΔHobs) and turbidity measurements as a function of gemini concentration. The morphologies of the aggregates in various phases were observed by Cryo-TEM. Altogether these results suggest the critical role of gemini as a dual linker. At the concentrations where the crosslink between the pendant aggregates happens, the free gemini concentration is proximately zero and the aggregate retains its negative charge. The analysis of various factors involved in the interaction allowed a rationalization of the driving forces for mixed aggregate formation, which will contribute to a subsequent rational design of drug delivery systems based on this polymer/surfactant system.

New early Pleistocene hominin teeth from the Swartkrans Formation, South Africa

We describe 14 hominin teeth and tooth fragments excavated recently from Swartkrans Cave (South Africa). The fossils derive from Members 1 (Lower Bank) and 3, from the Member 2/3 interface and from two deposits not yet assigned to member (the “Talus Cone Deposit” and the “Underground North Excavation” [UNE]) of the Swartkrans Formation, and include the first hominin fossil from the UNE, the two smallest Paranthropus robustus deciduous maxillary second molars in the entire hominin fossil record, and one of the smallest P. robustus permanent maxillary second molars from Swartkrans. The small permanent molar is accompanied by another tooth from a different individual but from the same stratigraphic level of the Swartkrans Formation; this second tooth is among, if not, the largest P. robustus permanent maxillary first molars known from anywhere—lending credence to assertions that degrees of body size sexual dimorphism previously ascribed to this species may be underestimated. It is more equivocal whether this evidence also supports hypotheses proposing that P. robustus assemblages from Swartkrans (as well as those from other South African cave sites) formed through the taphonomically biasing actions of large carnivores.

Alloyed core/doped shell MnxZn1−xSe/ZnSe:Mn2+ nanocrystals: steady-state and time-resolved spectroscopy

Steady state and time-resolved optical properties of alloyed core/doped shell MnxZn1−xSe/ZnSe:Mn2+ nanocrystals with x between 0.2 and 1 were studied. The emission from Mn2+ ions at ~580nm is predominant for higher MnSe mole fractions in the core (higher x). At lower fractions, the ZnSe excitonic emission is also present while the Mn2+ emission shifts to ~560nm. The ratio of photoluminescence intensity of these emission bands depends on the composition of the alloyed core. The excited state lifetime of Mn2+ ions is also strongly dependent on the core composition, ranging from 300μs for small MnSe mole fractions down to 65μs for x=1. This is attributed to the long-range strain caused by a lattice mismatch of more than 4% at the core/shell interface. For x≤0.6, an additional lifetime, depending on the presence of an extra electron within the nanocrystals, was measured in the hundreds of nanoseconds range. A 4-level dynamic model is proposed to explain this observation.

Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene

Mo2C, the newly synthesized MXene with a large lateral size and superconductivity property, has attracted increasing interest in material science. Employing first-principles density functional calculations, its intrinsic structural, electrical, thermal, and mechanical properties are investigated in this work. It is found that this MXene is nonmagnetic with a small molar volume. The electrical conductivity is predicted in the order of 106 Ω–1m–1, and its value is significantly influenced by doping. For thermal conductivity, both of the electron and phonon contributions are studied. At room temperature, the Mo2C’s thermal conductivity is determined to be 48.4 Wm–1 K–1, which can be further enhanced by increasing temperature and introducing n-type dopants. The specific heat and thermal expansion coefficient are also assessed, and their values at room temperature are calculated as 290 Jkg–1 K–1 and 2.26 × 10–6 K–1, respectively. Moreover, the thermal contraction of the MXene is found at low temperatures. Unde...

Metallic glassy Zr70Ni20Pd10 powders for improving the hydrogenation/dehydrogenation behavior of MgH2.

Because of its low density, storage of hydrogen in the gaseous and liquids states possess technical and economic challenges. One practical solution for utilizing hydrogen in vehicles with proton-exchange fuel cells membranes is storing hydrogen in metal hydrides. Magnesium hydride (MgH2) remains the best hydrogen storage material due to its high hydrogen capacity and low cost of production. Due to its high activation energy and poor hydrogen sorption/desorption kinetics at moderate temperatures, the pure form of MgH2 is usually mechanically treated by high-energy ball mills and catalyzed with different types of catalysts. These steps are necessary for destabilizing MgH2 to enhance its kinetics behaviors. In the present work, we used a small mole fractions (5 wt.%) of metallic glassy of Zr70Ni20Pd10 powders as a new enhancement agent to improve its hydrogenation/dehydrogenation behaviors of MgH2. This short-range ordered material led to lower the decomposition temperature of MgH2 and its activation energy by about 121 °C and 51 kJ/mol, respectively. Complete hydrogenation/dehydrogenation processes were successfully achieved to charge/discharge about 6 wt.%H2 at 100 °C/200 °C within 1.18 min/3.8 min, respectively. In addition, this new nanocomposite system shows high performance of achieving continuous 100 hydrogen charging/discharging cycles without degradation.