A concise methodology for the estimation of elemental concentration effects on mesoscale cohesion of non-ferrous covalent glasses: The case of Se(80−x)Ge(20−x)Inx=0,5,10,15

The link between the electronic state and the mesoscale of covalent glasses is not settled. A functional means of addressing the mesoscale is via generalizing glass properties (e.g. such as cohesion) on the basis of atomic clusters. Derivation of the most representative such cluster formations is not streamlined, however. Here, numerical pair correlation and ab initio energetic datasets are presented for the case of amorphous Selenium-rich covalent glasses, which were obtained via a new, concise methodology, relating mesoscopic cohesion to local atomic order and to the system׳s electronic structure. The methodology consisted of selecting clusters on the basis of the variation of atomic environment statistics of total coordination, partial coordination by the matrix element and cluster number density along the radial direction of a Reverse Monte Carlo supercell, the latter attained by fitting total scattering data

Atomic coordination reflects peptide immunogenicity

We demonstrated that the immunological identity of variant peptides may be accurately predicted on the basis of atomic coordination of both unprotonated and protonated tertiary structures, provided that the structure of the native peptide (index) is known. The metric which was discovered to account for this discrimination is the coordination difference between the variant and the index; we also showed that increasing coordination difference in respect to the index was correlated to a correspondingly weakening immunological outcome of the variant. Additionally, we established that this metric quickly seizes to operate beyond the peptide scale, e.g. over a coordination shell inclusive of atoms up to a distance of 7 Å away from the peptide or over the entire pMHC-TCR complex. Analysis of molecular orbital interactions over a range of formal charges further revealed that the N-terminus of the agonists was always able to sustain a stable ammonium (NH3+) group which was consistently absent in antagonists. We deem that the presence of NH3+ constitutes a secondary observable with a biological consequence, signifying a change in T cell activation. While our analysis of protonated structures relied on the quantum chemical relaxation of the H species, the results were consistent over a wide range of peptide charge and spin polarization conditions

Data from: Pragmatic analysis of the electric submerged arc furnace continuum

A transient mathematical model was developed for the description of fluid flow, heat transfer and electromagnetic phenomena involved in the production of ferronickel in electric arc furnaces. The key operating variables considered were the thermal and electrical conductivity of the slag and the shape, immersion depth and applied electric potential of the electrodes. It was established that the principal stimuli of the velocities in the slag bath were the electric potential and immersion depth of the electrodes and the thermal and electrical conductivities of the slag. Additionally, it was determined that, under the set of operating conditions examined, the maximum slag temperature ranged between 1756 and 1825 K, which is in accordance with industrial measurements. Moreover, it was affirmed that contributions to slag stirring due to Lorentz forces and momentum forces due to the release of carbon monoxide bubbles from the electrode surface were negligibl