Hydrogen evolution reaction and electronic structure calculation of two dimensional bismuth and its alloys

We present a systematic ab initio study of atomic hydrogen and oxygen adsorption on bismuthene monolayer and its alloys with arsenic and antimony through electronic structure calculations based on density functional theory within generalized gradient approximation. We systematically investigated the preferable adsorption site for hydrogen and oxygen atom on 2D Bi, BiAs and BiSb. It was found that the hydrogen atom prefers top site of bismuth atom and oxygen atom prefers to reside in the hexagonal ring of these 2D bismuth alloys. The free energy calculated from the individual adsorption energy for each monolayer subsequently guides us to predict the best suitable catalyst among the considered 2D monolayers. The 2D BiSb serves better for hydrogen evolution reaction (HER) with hydrogen adsorption energy as ?1.384 eV while 2D BiAs is suitable for oxygen evolution reaction (OER) with oxygen adsorption energy as ?1.092 eV. We further investigated the effects of the adsorbate atom on the electronic properties of 2D Bi, BiAs and BiSb. The adsorption of oxygen on 2D BiAs and BiSb was shown to reduce the bulk band gap by 40.56 and 67.79% respectively which will be advantageous for the observation of Quantum Spin Hall effect at ambient conditions.     

Quantification of design associated engineering properties of sesame (Sesamum indicum L.) seed varieties as a function of moisture content

The investigation was intended to examine the influence of selected moisture levels (4.26, 12.66, 25.31, 37.89, 50.21% wet basis) on engineering properties namely, dimensional, gravimetric, frictional, aerodynamic as well as mechanical properties of five selected varieties of sesame seed namely GT-3, GT-4, GJT-5, GT-6, and TKG 22. The investigation finds out that fluctuations in moisture level significantly (p ≤ 0.05) influenced the engineering properties assessed. Increase in moisture content influenced a rise in length, width, thickness, geometric mean diameter, arithmetic mean diameter, sphericity, volume, volumetric expansion coefficient, elongation ratio, flakiness ratio, surface area, projected area, thousand seeds weight, compressibility index, Hausner ratio, angle of repose, coefficient of friction, terminal velocity and Reynolds number of selected sesame verities. Whereas, a reverse trend was observed in aspect ratio, true density, bulk density, tapped densities, drag coefficient, and hardness with moisture content variation. The frictional characteristic of the seed showed improved stability with less flow ability at higher moisture levels. These outcomes disclosed that variation of seed moisture content is authoritative during designing and construction of machinery and process equipment related to sesame. It may be also beneficial in computation of design for hoppers, silos, conveyors, drying, and heat transfer equipment as well as other sesame seed-related process and handling equipment.     

The COI mitochondrial gene encodes a minor histocompatibility antigen presented by H2-M3

We found that (LP x C57BL/6)F1 mice could raise a CTL response against parental C57BL/6 cells. These CTLs recognized a maternally transmitted, H2-M3wt-restricted, minor histocompatibility Ag (MiHA) that is widely distributed among many strains of mice and encoded by the COI mitochondrial gene. The wild-type MiHA is the COI N-terminal hexapeptide. Sequencing the 5' end of the COI gene in LP and C57BL/6 mice showed that the LP allele arose by a T-->C transition in the third codon, which caused substitution of threonine for isoleucine. Molecular characterization of this MiHA and the demonstration that it is presented exclusively by H2-M3: 1) support the concept that differential expression of MiHA in MHC-identical animals is caused by polymorphism of the MiHA gene proper; 2) expand our knowledge of the repertoire of self-peptides naturally presented by H2-M3 and show that this MHC class I molecule can present short endogenous peptide ligands; and 3) suggest that mitochondrial DNA mutations that modify the repertoire of H2-M3-associated mitochondrial peptides are representative of mitochondrial DNA mutations in general.     

Density functional study of adsorption and desorption dynamics of hydrogen in zirconium doped aluminium clusters

To reduce the greenhouse effect and as a fuel alternatives hydrogen is used as a secure and clean energy. But there are some challenges in the storage of hydrogen energy, the present accurate dynamics of adsorption and release of hydrogen. We report the adsorption and desorption of hydrogen atoms (up to eight) on the ZrAl_m (m = 3 to 7) clusters using density functional theory within B3PW91/LANL2DZ basis sets in the GAUSSIAN 09 package. Adsorption energy for per hydrogen atom in all clusters is found in the range of ?2.5 eV to ?3.3 eV, which shows the chemisorption of hydrogen on the ZrAl_m clusters. Change in the DOS with number of hydrogen is attributed to the charge transfer between the ZrAl_m clusters and hydrogen atoms. Highest HOMO-LUMO gap of 3.055 eV is found for the ZrAl₃H₇ cluster which indicates that the ZrAl₃H₇ cluster is chemically more stable. Work function values for hydrogen doped clusters are in the range of 3.5 eV–4.4 eV which suggests the low optical absorption in considered clusters. The calculated enthalpy difference further confirms the chemisorption of hydrogen on ZrAl_m clusters ZrAl₃H_n and ZrAl₇H_n(for n = 1 to 5 and 7) are more exothermic than other considered clusters. Desorption energies per hydrogen for these clusters are found lower than the some of the best catalytic clusters Pd₁₃ and Pt₁₃ indicating more catalytic active nature.     

The alloreactive T cell response against the class Ib molecule H2-M3 is specific for high affinity peptides

MHC class Ib molecule H2-M3 presents N-formylated peptides to CD8+ CTLs. Endogenous formylated peptides can come from the N-terminus of each of the 13 proteins encoded by the mitochondrial genome. In peptide competition assays, two of these peptides bind with high affinity, six bind with intermediate affinity, three bind with low affinity, and two do not bind measurably. Alloreactive CTLs from M3-specific, mixed lymphocyte cultures responded strongly against the two peptides with high affinity for M3, occasionally to peptides with intermediate affinity, and not at all to the rest. Long term lines and CTL clones reacted with only the high affinity peptides, demonstrating that alloreactive CTLs depend on specific peptides and that peptide affinity for class I correlates with alloantigenicity.     

Investigation of emulsion and effect on emission in CI engine by using diesel and bio-diesel fuel: A review

The exhaust of diesel engine is a main significant air pollution source which affects the environment and human life. A number of researchers have contributed their valuable efforts from each and every perspective to reduce air pollution. In the present work in-depth analysis is done on the recent investigation which is carried out in the field of alternative Fuels. The study examines the result of several aspects of emulsion stability and also investigated variables such as type of surfactant, mixing speed, mixing time and various additives and its effect on emission. Higher mixing speed with less water percentage increases emulsion stability. The objective of this paper is to highlight the analysis on W/D emulsion fuel, emulsion fuel stability and effect of W/D fuel on combustion, performance and emission characteristic. The results disclose an enhancement in engine performance and reduction of harmful emission for various additives compared to diesel.