Melting Temperature Values Research Articles

Discovery, characterization, and synthetic potential of two novel bacterial aryl-alcohol oxidases

The search for novel synthetic tools to prepare industrial chemicals in a safer and greener manner is a continuing challenge in synthetic chemistry. In this manuscript, we report the discovery, characterization, and synthetic potential of two novel aryl-alcohol oxidases from bacteria which are able to oxidize a variety of aliphatic and aromatic alcohols with efficiencies up to 4970 min−1 mM−1. Both enzymes have shown a reasonable thermostability (thermal melting temperature values of 50.9 and 48.6 °C for ShAAO and SdAAO, respectively). Crystal structures revealed an unusual wide-open entrance to the active-site pockets compared to that previously described for traditional fungal aryl-alcohol oxidases, which could be associated with differences observed in substrate scope, catalytic efficiency, and other functional properties. Preparative-scale reactions and the ability to operate at high substrate loadings also demonstrate the potential of these enzymes in synthetic chemistry with total turnover numbers > 38000. Moreover, their availability as soluble and active recombinant proteins enabled their use as cell-free extracts which further highlights their potential for the large-scale production of carbonyl compounds.Key points• Identification and characterization of two novel bacterial aryl-alcohol oxidases• Crystal structures reveal wide-open active-site pockets, impacting substrate scope• Total turnover numbers and cell-free extracts demonstrate the synthetic potentialGraphical

First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3

This work examines the predicted stable halide perovskites' elastic, acoustical, and thermal characteristics. The work uses the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) technique through PBE-GGA to compute compounds in the WIEN2K algorithm. The ELATE program for the evaluation of elastic tensors to plot 2D and 3D graphs was also used. The bulk modulus, Young's modulus, shear modulus, anisotropy factors, Cauchy pressure, Pugh's ratio, Poisson's ratio, Kleinman's parameter, Lame's coefficient, Vicker's hardness, sound velocities, Gruneisen parameter and even melting and Debye temperature were computed. The mechanical and elastic properties are reported for the first time for most of the compounds, demonstrating that the investigated HPs—aside from TlBeF3, BaAgBr3, and CsTcl3—are mechanically stable and exhibit weaker resistance against shear distortion than they do to unidirectional compression. The results of Poisson's, Pugh's, and Frantsevich's ratios data prove that all materials are ductile except SrLiF3. The estimated Poisson's ratio data indicates the metallic bonding nature of HPs, whereas only SrLiF3 exhibits covalent behavior with ν = 0.23. Debye temperature for SrLiF3, ZnLiF3, ZnScF3, CsRhCl3, CsRuCl3, and CsBeCl3 is greater than 200 K which signifies their hardness, thermal conductivity, and high sound velocities. The large melting temperature values, make them suitable for high-temperature industrial applications. The anharmonicity effect is highest for CaCuBr3 (3.265) and lowest for SrLiF3 (1.402). The current approach calculates elastic and mechanical properties, providing a practical understanding of various physical processes and enabling technology developers to utilize compounds in diverse applications.

PCR-Based Detection for the Quarantine Fungus Colletotrichum kahawae, a Biosecurity Threat to the Coffee (Coffea arabica) Industry Worldwide.

Coffee berry disease is caused by Colletotrichum kahawae, a quarantine fungus still absent from most coffee-producing countries. Given the potential adverse effects on coffee berry production, it is a severe worldwide threat to farmers and industry. Current biosecurity management focuses on exclusion by applying quarantine measures, including the certification of coffee plants and their products. However, methods for detecting C. kahawae by National Plant Protection Organization (NPPO) laboratories still need approval. This research aims to functionally demonstrate, standardize, and validate a method for detecting and discriminating C. kahawae from other Colletotrichum species that may be present in coffee plant samples. The method proposes to use an end-point PCR marker for the mating type gene (MAT1-2-1) and a confirmatory test with a real-time quantitative PCR (qPCR) marker developed on the glutamine synthetase gene. The C. kahawae amplicons for the Cen-CkM10 qPCR marker exhibited specific melting temperature values and high-resolution melt profiles that could be readily differentiated from other tested species, including their relatives. Given the fungus's quarantine status, specificity was tested using artificial mixtures of DNA of C. kahawae with other Colletotrichum species and coffee plant DNA. The described method will enable NPPOs in coffee-producing and exporting countries, especially Colombia, to prevent this pathogen's entry, establishment, and spread.[Formula: see text] Copyright © 2024 The Author(s). This is an open access article distributed under the CC BY-NC-ND 4.0 International license.

Improvement of thermostability by increasing rigidity in the finger regions and flexibility in the catalytic pocket area of Pseudoalteromonas porphyrae κ-carrageenase.

Poor thermostability reduces the industrial application value of κ-carrageenase. In this study, the PoPMuSiC algorithm combined with site-directed mutagenesis was applied to improve the thermostability of the alkaline κ-carrageenase from Pseudoalteromonas porphyrae. The mutant E154A with improved thermal stability was successfully obtained using this strategy after screening seven rationally designed mutants. Compared with the wild-type κ-carrageenase (WT), E154A improved the activity by 29.4% and the residual activity by 51.6% after treatment at 50°C for 30min. The melting temperature (Tm) values determined by circular dichroism were 66.4°C and 64.6°C for E154A and WT, respectively. Molecular dynamics simulation analysis of κ-carrageenase showed that the flexibility decreased within the finger regions (including F1, F2, F3, F5 and F6) and the flexibility improved in the catalytic pocket area of the mutant E154A. The catalytic tunnel dynamic simulation analysis revealed that E154A led to enlarged catalytic tunnel volume and increased rigidity of the enzyme-substrate complex. The increasing rigidity within the finger regions and more flexible catalytic pocket of P. porphyrae κ-carrageenase might be a significant factor for improvement of the thermostability of the mutant κ-carrageenase E154A. The proposed rational design strategy could be applied to improve the enzyme kinetic stability of other industrial enzymes. Moreover, the hydrolysates of κ-carrageenan digested by the mutant E154A demonstrated increased scavenging activities against hydroxyl (OH) radicals and 2,2'-azinobis(3-ethylbenzothiazoline)-6-sulfonic acid (ABTS) radicals compared with the undigested κ-carrageenan.

Structural, morphological, and dielectric properties of poly(vinylidene fluoride)/(Bi0.5Ba0.25Sr0.25) (La0.5Ti0.5) O3 composites

AbstractFerroelectric flexible polymer composite films of poly(vinylidene fluoride) (PVDF) with different weight percentages (10.0%, 20.0%, 30.0%, 40.0%, and 50.0%) of (Bi0.5Ba0.25Sr0.25) (La0.5Ti0.5) O3 were synthesized by solvent casting method. Analysis using the x‐ray diffractometer and Fourier transform infrared spectroscopy tools revealed the presence of the different phases (α, β) of PVDF. Scanning electron microscope morphology illustrates the homogenous dispersion of ceramics particles in the matrix. The differential scanning calorimetry curve (under 25–400°C) gives the value of melting temperature (Tm=169.98°C) and percentage crystallinity is about 29.45% for 50 wt.% composite. The findings demonstrated that the composite has good thermal stability up to 169.98°C. Dielectric analysis shows ferroelectric and dielectric behavior and also distinguishes α and β phases of PVDF. It was found that the composite film containing 50 wt.% (Bi0.5Ba0.25Sr0.25) (La0.5Ti0.5) O3 had a dielectric constant (εr) of 38 (at 100 Hz) and dielectric loss of 0.059, which are the maximum among the samples. The relative permittivity rises with an increase in filler content due to electrostatics and interfacial polarization between PVDF (CH2CF2 dipole) and ceramic. The real and imaginary part of impedance spectroscopy with frequency (Cole–Cole plots) for composite (10.0–50.0 wt.%) at 25°C are also investigated. The current study provides a fresh perspective on the fact that PVDF‐(Bi0.5Ba0.25Sr0.25) (La0.5Ti0.5) O3 composite system has improved thermal stability and dielectric characteristics.

Performance analysis of a battery thermal management system based on phase change materials with micro heat pipe arrays

Lithium-ion battery packs generate high-level heat under harsh and rigorous conditions. The inadequate heat dissipation results in high pack temperature above the safe operating range. This study investigates an efficient and cost-effective battery thermal management system based on phase change materials and a micro heat pipe array. The battery is treated as a single domain. A battery pack with six series stacked batteries is analyzed using the Newman-Tiedemann-Gu-Kim model. The thermal performance of a battery thermal management system is analyzed using phase change materials with various melting temperature values, ambient temperature, and convective heat transfer coefficients of micro heat pipe arrays. Results show that the maximum temperature of the cooling system with micro heat pipe arrays and phase change materials is 33.8 °C, which is reduced by 22.3 % and 7.8 % compared to the air-cooled and cooling system with micro heat pipe arrays. At forced convection of 50 W·m−2·K−1, the maximum battery temperature values for the phase change material RT31, RT35, and RT42 are reduced by 11.8 %, 8.9 %, and 5.4 % compared to those at forced convection of 5 W·m−2·K−1. Under short-circuit conditions, the cooling system with micro heat pipe arrays and cooling system with micro heat pipe arrays − phase change materials reduce the maximum battery temperature by 12.4 % and 29.9 % compared to the air-cooled system. Results show that the developed model for the battery thermal management system provides a reference for designing phase change materials with micro heat pipe arrays.

Opto-electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications.

Lead-free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first-principle computations, this study thoroughly investigates the structural, thermoelectric, and optical attributes of A2TlAgF6 (A = Rb, Cs). Tolerance factor and formation energy estimates are used to verify that these materials exist in the cubic phase. Elastic constants with high melting temperature values are ductile when evaluated for mechanical stability using the Born stability criterion. The optical absorption band is adjusted from 2 to 4 eV via band gaps of 1.88 and 1.99 eV, as indicated by band structures. Analysis of optical properties reveals perfect absorption in the visible spectrum, whole polarization, and low optical loss. Furthermore, thermoelectric properties are assessed at 300, 500, and 700 K in the range of -0.5 to 3 eV for chemical potential (μ). The materials exhibit significant improvements in the Figure of Merit scale due to their elevated electrical conductivity, Seebeck coefficient, and extremely low thermal conductivity values.

Expanding the shelf life of chicken fillets by the use of polylactic acid (PLA) active films: An investigation of orange oil antibacterial potential

AbstractIn this study, orange oil was incorporated into biodegradable polylactic acid (PLA) at various concentrations (1.25%, 1.875%, 2.5%, and 3.75% w/v) to develop potential antimicrobial food packages. Increasing orange oil concentration caused a gradual increase in the films' opacity values, making them more appropriate for packaging of foods having a potential to be affected from UV‐light. Independent of orange oil concentration, the water vapor permeability of the films decreased. While orange oil incorporation did not alter thermal stability of the active films, a slight reduction in glass transition and melting temperature values was observed. The antimicrobial activity of the films was examined on the most common food‐borne pathogens (E. coli, S. aureus), and it is only the film containing 3.75% w/v (PLA_3) that showed an inhibitory activity on both microorganisms. Finally, the shelf life of the chicken fillets packed with neat PLA (PLA_0) and PLA_3 films was compared, and PLA_3 increased the shelf life up to day‐9.Highlights Various concentrations of orange oil were used to develop active polylactic acid (PLA) films. Opacity of the films increased with increasing oil concentration. Incorporation of orange oil resulted in decreasing water vapor permeability. Orange oil worsened both tensile strength and elongation at break of films. PLA_3 inhibited the growth of microorganisms and extended the shelf life of chicken fillet.

High-resolution melting real-time polymerase chain reaction assays for subtyping of five diarrheagenic Escherichia coli by a single well in milk

Diarrheagenic Escherichia coli (DEC) is a kind of foodborne pathogen that poses a significant threat to both food safety and human health. To address the current challenges of high prevalence and difficult subtyping of DEC, this study developed a method that combined multiplex polymerase chain reaction (PCR) with high resolution melting (HRM) analysis for subtyping 5 kinds of DEC. The target genes are amplified by multiplex PCR in a single well, and HRM curve analysis was applied for distinct amplicons based on different melting temperature (Tm) values. The method enables discrimination of different DEC types based on characteristic peaks and distinct Tm values in the thermal melting curve. The assay exhibited 100% sensitivity and 100% specificity with a detection limit of 0.5-1 ng/μL. The results showed that different DNA concentrations did not influence the subtyping results, demonstrating this method owed high reliability and stability. In addition, the method was also used for the detection and subtyping of DEC in milk. This method streamlines operational procedures, shorts the detection time, and offers a novel tool for subtyping DEC.

Application of Nested-qPCR-High Resolution Melting (HRM) Technology on Strongyloides stercoralis Isolates from Iran.

Strongyloides stercoralis is a parasite with special characteristics presenting it as a unique nematode. Iran is an endemic area for S. stercoralis. In this study, nested-qPCR-high resolution melting (HRM) technology was applied on some human isolates of S. stercoralis from this country by focusing on evolutionary genetics analysis. Twelve human isolates of S. stercoralis were collected from four endemic provinces of Iran. Genomic DNA was extracted from a single filariform larva for every isolate. Using specific primers targeting partial regions in cox1 gene, nested-qPCR-HRM was performed and melting-curve profiles were analyzed alongside the evaluation of genetic proximity and phylogenetic analysis using MEGA7 and DnaSP5 software. The melting temperature (Tm) values of the isolates were 77.9°C-78.3°C. All isolates from Guilan, Mazandaran, and Khouzestan Provinces shared Tm values of 78.2°C to 78.3°C, while the isolates from Hormozgan Province showed Tm values of 77.9°C, 78.0°C, and 78.1°C. The phylogenetic tree illustrated that thesequences of the current study included nine haplotypes. Tajima's D index analyses showed that cox1 gene in S. stercoralis isolates was negative (Tajima's D = - 0.27). The isolates were divided into five temperature groups. Although HRM assay compared to PCR sequencing identified more limited genetic changes, it revealed that the mean of Tm of the isolates from Hormozgan Province was lower than those of other provinces and represented specific haplotypes for this geographical region on the phylogenetic tree.

First-principles calculations to investigate Structural, mechanical, electronic, magnetic and thermoelectric properties of MRh2O4 (M = Mg, Mn, Cd) spinel oxides

Structural, mechanical, magnetic, electronic and thermoelectric properties of MRh2O4 (M = Mg, Mn, Cd) spinel oxides are studied through first-principles calculations. Calculations of structural and elastic stiffness constants (Cij’s) show that the MRh2O4 oxides are stable structurally and mechanically. Elastomechanical results show that the CdRh2O4 is ductile, MnRh2O4 is brittle, while MgRh2O4 lies on the borderline differentiating the ductile and brittle character. MnRh2O4 has high bulk modulus and high Young’s modulus which indicate its ability to resist plastic deformation. MnRh2O4 spinel oxide bears the highest values of Debye temperature (TD = 634.4 K) and melting temperature (Tm = 3530.4 K) among the MRh2O4 (M = Mg, Mn, Cd) oxides. Band structure calculations and density of states spectra indicate the p-type semiconducting nature of MRh2O4 (M = Mg, Mn, Cd) oxides. Spin-polarized electronic structure of CdRh2O4 show 100 % spin-polarized behavior, while MgRh2O4 and MnRh2O4 oxides show 0.12 % and 0.29 % spin-polarization, respectively. MnRh2O4 exhibits saturation magnetization Ms = 172 emu/g and total magnetic moment mtot = 9.99 µB/f.u. Temperature dependent thermoelectric properties (thermal conductivity, electrical conductivity, Seebeck coefficient, Hall coefficient, power factor and figure of merit) are also studied for MRh2O4 oxides. Calculated thermoelectric properties of MRh2O4 (M = Mg, Mn, Cd) oxides show that these oxides are promising for applications as novel thermoelectric materials.

Mechanical, Thermal Properties of Virgin, Recycled and Mixed High-Density Polyethylene Matrices and Wood Plastic Composites with Plywood Sanding Dust

Virgin high-density polyethylene (vHDPE), recycled (rHDPE), and mixed vHDPE/rHDPE matrices and wood plastic composites based on these mixtures + 50 wt.% of plywood sanding dust (PSD) and 3 wt.% coupling agent maleated polyethylene (MAPE) physical-mechanical properties (tensile, flexural strength and modulus, impact strength, and microhardness) were investigated. It was observed that all defined properties depend on the content of rHDPE in the pure polymer matrix and corresponding WPCs. Tensile strength and modulus decreased a bit, but flexural modulus actually had no changes. At the same time, a decrease in impact strength and a significant increase (up to 2 times) in microhardness are observed. From all the investigated matrices, the most perspective seems to be the matrix with a vHDPE/rHDPE ratio of 75/25, whose mechanical properties are acceptable for the preparation of the WPCs based on plywood sanding dust. The compatibilization possibilities tests of different mixed matrices done by the DSC method in the air showed that the mixed vHDPE/rHDPE compositions compatibility is sufficiently good at different proportions. For all mixed matrices, only one relatively symmetric band with one peak of melting was observed. Differential scanning calorimetry (DSC) tests in an inert environment showed that during the first heating cycle, HDPE components are only partially compatible (two peaks of melting temperatures are possible to fix). On the contrary, after the cooling and crystallization processes, during the second heating of the same sample, these two bands completely merge, and like in the air, only one maximum melting temperature peak was observed. The values of thermal oxidation temperature and melting temperature are the highest for virgin vHDPE but the lowest for rHDPE. The values of all corresponding parameters of mixed matrices reduce proportionally with an increase in rHDPE content in the mixtures.

Single-tube multiplex real-time PCR with EvaGreen and high-resolution melting analysis for diagnosis of α0-thalassemia--SEA,--THAI, and--CR type deletions.

Regions with a high prevalence of α-thalassemia (α-thal) require simple, rapid, and accurate tests for carrier screening and prenatal diagnosis. Diagnosis of multiple deletions in a single tube is necessary to clearly identify individuals with α0-thalassemia in the routine setting, especially in at-risk couples. Therefore, we aimed to develop a single-tube multiplex real-time PCR with EvaGreen and high-resolution melting (HRM) analysis for the identification of α0-thalassemia Southeast Asian (SEA), Thai and Chiang Rai (CR) type deletions. The results of the HRM analysis indicated that the amplified fragments from α0-thal--CR,--THAI,--SEA, and the wild-type α-globin gene had specific peak heights at mean melting temperature (Tm) values of 85.40°C, 86.50°C, 87.65°C, and 91.04°C, respectively. The frequencies of α0-thal--SEA,--THAI,--CR obtained from routine testing in 2,135 samples were 17.89%, 0.19% and 0.19%, respectively. This method would be useful for preventing Hb Bart's hydrops fetalis. Detection of multiple deletions in a single run is cost-effective, highly accurate and timesaving. This technique could enable wider α-thalassemia diagnosis in high prevalence areas and served as an example for thalassemia routine setting.

Enhancement of the Structure, Thermal, Linear/Nonlinear Optical Properties, and Antibacterial Activity of Poly (vinyl alcohol)/Chitosan/ZnO Nanocomposites for Eco-Friendly Applications.

The preparation of poly (vinyl alcohol)/chitosan/ZnO (PVA/Cs/ZnO) nanocomposite films as bioactive nanocomposites was implemented through an environmentally friendly approach that included mixing, solution pouring, and solvent evaporation. The nanocomposite films were characterized using various techniques such as X-ray diffraction (XRD), Fourier-transform infrared (FT-IR) spectroscopy, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and UV-Vis spectroscopy. The XRD study revealed the encapsulation of nanoparticles by the PVA/Cs blend matrix. The DSC results showed that the addition of ZnO NPs increased glass transition and melting temperature values of the PVA/Cs blend. ATR-FTIR spectra detected an irregular shift (either red or blue) in some of the characteristic bands of the PVA/Cs nanocomposite, indicating the existence of intra/intermolecular hydrogen bonding creating an interaction between the OH groups of PVA/Cs and ZnO nanoparticles. A thermogravimetric (TGA) analysis demonstrated that the nanocomposites achieved better thermal resistance than a pure PVA/Cs blend and its thermal stability was enhanced with increasing concentration of ZnO nanoparticles. UV analysis showed that with an increase in the content of ZnO NPs, the optical bandgap of PVA/Cs was decreased from 4.43 eV to 3.55 eV and linear and nonlinear parameters were enhanced. Our optical results suggest the use of PVA/Cs/ZnO nanocomposite films for various optoelectronics applications. PVA/Cs/ZnO nanocomposites exhibited significant antibacterial activity against Gram-positive and Gram-negative bacteria. It was found that nanocomposite samples were more effective against Gram-positive compared to Gram-negative bacteria.

Flavonoids in the Spotlight: Bridging the Gap between Physicochemical Properties and Formulation Strategies.

Flavonoids are hydroxylated polyphenols that are widely distributed in plants with diverse health benefits. Despite their popularity, the bioavailability of flavonoids is often overlooked, impacting their efficacy and the comparison of products. The study discusses the bioavailability-related physicochemical properties of flavonoids, with a focus on the poorly soluble compounds commonly found in dietary supplements and herbal products. This review sums up the values of pKa, log P, solubility, permeability, and melting temperature of flavonoids. Experimental and calculated data were compiled for various flavonoid subclasses, revealing variations in their physicochemical properties. The investigation highlights the challenges posed by poorly soluble flavonoids and underscores the need for enabling formulation approaches to enhance their bioavailability and therapeutic potential. Compared to aglycones, flavonoid glycosides (with sugar moieties) tend to be more hydrophilic. Most of the reviewed aglycones and glycosides exhibit relatively low log P and high melting points, making them "brick dust" candidates. To improve solubility and absorption, strategies like size reduction, the potential use of solid dispersions and carriers, as well as lipid-based formulations have been discussed.

Определение теплофизических свойств и функции радиального распределения наночастицы серебра с применением численных методов

The performance of microelectronic devices based on silver nanostructures depends on their thermophysical properties. Therefore, it is important to study the thermophysical properties of silver nanostructures depending on their size and structure. In this work, the thermal stability of spherical silver nanoparticles was studied using computer simulation by the molecular dynamics method. In the course of this work, the temperature dependences of the potential part of the specific internal energy of silver nanoparticles were obtained with a change in the size of the nanoparticle for various potentials corresponding to the embedded atom” method. Using numerical data processing methods, the temperatures of the beginning and end of melting were determined. Also, size dependences of the melting temperature and specific heat of fusion of silver nanoparticles were plotted and analyzed for different potentials of the “embedded atom”. Potentials that provide the best agreement with the tabular values of the macroscopic melting temperature and specific heat of fusion were determined. In addition, the radial distribution function for a silver nanoparticle was constructed and analyzed at different temperatures and for different sizes of the nanoparticle.

A high-resolution melting approach for the simultaneous differentiation of five human babesiosis–causing Babesia species

BackgroundSix species of apicomplexan parasites of the genus Babesia, namely B. microti, B. divergens, B. duncani, B. motasi, B. crassa–like and B. venatorum, are considered to be the primary causal agents of human babesiosis in endemic areas. These six species possess variable degrees of virulence for their primary hosts. Therefore, the accurate identification of these species is critical for the adoption of appropriate therapeutic strategies.MethodsWe developed a real-time PCR–high-resolution melting (qPCR-HRM) approach targeting 18S ribosomal RNA gene of five Babesia spp. based on melting temperature (Tm) and genotype confidence percentage values. This approach was then evaluated using 429 blood samples collected from patients with a history of tick bites, 120 DNA samples mixed with plasmids and 80 laboratory-infected animal samples.ResultsThe sensitivity and specificity of the proposed qPCR-HRM method were 95% and 100%, respectively, and the detection limit was 1–100 copies of the plasmid with the cloned target gene. The detection level depended on the species of Babesia analyzed. The primers designed in this study ensured not only the high interspecific specificity of our proposed method but also a high versatility for different isolates from the same species worldwide. Additionally, the Tm obtained from the prepared plasmid standard is theoretically suitable for identifying isolates of all known sequences of the five Babesia species.ConclusionsThe developed detection method provides a useful tool for the epidemiological investigation of human babesiosis and pre-transfusion screening.Graphical

A comprehensive DFT study on the physical properties of XCrAl (X= Fe, Co, Ni, Cu) half-Heusler alloys for applications in high-temperature technology

In the present work, structural, electronic, magnetic, elastic, mechanical, thermal and optical properties of XCrAl (X = Fe, Co, Ni, Cu) Half-Heusler (H–H) alloys were explored. First-principles study based on the non-polarized and spin-polarized density functional theory (DFT) were employed to get the geometrically relaxed unit cell structures of H–H alloys of investigation. The larger lattice constant values were found due to the spin polarization and the magnetic moments were calculated from the spin density of states (DOS). The higher values of magnetic moments make XCrAl alloys suitable for magnetic device applications. The computational electronic structure analyses at zero applied pressure confirm the zero energy band gap of XCrAl alloys which displayed metallic nature for all the compounds. From the elastic constants calculations, all the studied alloys were found mechanically and thermally stable. The values of melting temperatures were obtained in the range from 2072 to 1883 K and the calculated Debye temperatures followed the same manner of variation. Among the studied compounds, FeCrAl exhibits highest melting temperature and lattice thermal conductivity with the value of 12.94 Wm−1K−1 at 300 K which is in good agreement with the other reported results. These investigations suggest that, FeCrAl is relatively more suitable in accident-tolerant fuel (ATF) cladding material applications over the common Zr-based cladding rods. The frequency dependent optical properties of the studied H–H alloys were also explored comprehensively and the examinations indicate that, XCrAl (X = Fe, Co, Ni, Cu) alloys can also be the good choice for ultraviolet (UV) based optical device applications as they have high absorption coefficient of >200 × 104 cm−1 and maximum reflectivity of >94% in the UV region.

Equation of state for solid-liquid-vapor coexistence for heavy n-alkane

The equation of state to predict solid-liquid-vapor coexistence of heavy n-alkane is developed. In the equation of state, their parameters are functions of the n-alkane molecular weight and were correlated with their corresponding values from methane (16.04g/mol) to eicosane (280.53g/mol) published in reference Chem. Eng. Commun., 209:2, 171, (2022); and the experimental melting temperature value of some heavy n-alkanes (from 100g/mol until 600g/mol).

Heat transfer enhancement of modular thermal energy storage unit for reversible heat pump cooperation

The following article presents experimental comparison research on a hexagonal shelland-tube latent thermal energy storage (TES). Such shape of a shell was deliberately chosen instead of a cylindrical one due to its high modularity and with intent for future applications in automobiles (EV and PHEV) air conditioning systems (HVAC). Two geometries of helical coils, acting as tubes, were studied in this article. One was a simple helical coil with a small pitch. The other one was a helical coil with a larger pitch but enhanced with six longitudinal fins for each corner of the hexagon. Fins were added to study the effects of higher heat transfer area as well as effects of better thermal penetration of the Phase Change Material (PCM). Geometries of coils were matched with intent to occupy the same volume in the storage tank for a better comparison of the results. Results were also compared with previous studies carried out by authors for a copper pipe placed in a cylindrical shell. PCM chosen for this study was RT18HC due to its high value of latent heat and the melting temperature close to 18°C. Melting temperature value is crucial for applications in vehicle thermal control systems.