Rietveld Refinement and X-ray Absorption Study on the Bonding States of Lanthanum-Based Perovskite-Type Oxides La1-xCexCoO3

Metal-oxygen bonding of the Ce-doped LaCoO3 system remains largely unexplored despite extensive studies on its magnetic properties. Here, we investigate the structure and local structure of nanoscale La1-xCexCoO3, with x = 0, 0.2, and 0.4, using the Rietveld refinement and synchrotron X-ray absorption techniques, complemented by topological analysis of experimental electron density and electron energy distribution. The Rietveld refinement results show that LaCoO3 subject to Ce addition is best interpretable by a model of cubic symmetry in contrast to the pristine LaCoO3, conventionally described by either a monoclinic model or a rhombohedral model. Ce4+/Co2+ are more evidently compatible dopants than Ce3+ for insertion into the main lattice. X-ray absorption data evidence the partially filled La 5d-band of the pristine LaCoO3 in accordance with the presence of La–O bonds with the shared-type atomic interaction. With increasing x, the increased Ce spectroscopic valence and enhanced La–O ionic bonding are noticeable. Characterization of the local structures around Co species also provides evidence to support the findings of the Rietveld refinement analysis.

An Investigation of Atomic Interaction between Ag and Ti2AlC under the Processing Temperature of 1080 °C

Ti2AlC is a typical MAX (M: early transition metal, A: main group element, and X: carbon and/or nitrogen) phase with ceramic and metallic properties due to its unique nano-layered structure. In order to investigate the interaction behavior between Ag and Ti2AlC, a sessile drop experiment was conducted at 1080 °C for 5 min. The atomic rearrangement occurred at the Ag–Ti2AlC interface was revealed using high-angle annular dark-field scanning transmission electron microscopy coupled with high-resolution transmission electron microscopy analysis. The results show that Ag nanoclusters generally appeared in most of the Ag–Ti2AlC interaction regions thermally processed at 1080 °C. In addition, Ag can also substitute for Al and Ti atoms in the Ti2AlC, promoting local structural decomposition of the Ti2AlC and producing 4H–Ag with a hexagonal close-packed (hcp) structure. Additionally, Al atoms released from the Ti2AlC lattices can dissolve locally into the liquid Ag, particularly at the grain boundaries. When the loss concentration of Al exceeded the critical level, the Ti2AlC started to decompose and the residual Ti6C octahedrons and Al atoms recombined, giving rise to the production of anti-perovskite Ti3AlC with a cubic structure. Lastly, the discrepancy in substitution behavior of Ag in the Ti2AlC was compared when thermally processed at different temperatures (1030 °C and 1080 °C). This work contributes to the understanding of the intrinsic stability of Ti2AlC MAX ceramics under high-temperature treatment.

A comprehensive in silico investigation into the nsSNPs of Drd2 gene predicts significant functional consequences in dopamine signaling and pharmacotherapy

DRD2 is a neuronal cell surface protein involved in brain development and function. Variations in the Drd2 gene have clinical significance since DRD2 is a pharmacotherapeutic target for treating psychiatric disorders like ADHD and schizophrenia. Despite numerous studies on the disease association of single nucleotide polymorphisms (SNPs) in the intronic regions, investigation into the coding regions is surprisingly limited. In this study, we aimed at identifying potential functionally and pharmaco-therapeutically deleterious non-synonymous SNPs of Drd2. A wide array of bioinformatics tools was used to evaluate the impact of nsSNPs on protein structure and functionality. Out of 260 nsSNPs retrieved from the dbSNP database, initially 9 were predicted as deleterious by 15 tools. Upon further assessment of their domain association, conservation profile, homology models and inter-atomic interaction, the mutant F389V was considered as the most impactful. In-depth analysis of F389V through Molecular Docking and Dynamics Simulation revealed a decline in affinity for its native agonist dopamine and an increase in affinity for the antipsychotic drug risperidone. Remarkable alterations in binding interactions and stability of the protein–ligand complex in simulated physiological conditions were also noted. These findings will improve our understanding of the consequence of nsSNPs in disease-susceptibility and therapeutic efficacy.

A comprehensive in silico investigation into the nsSNPs of Drd2 gene predicts significant functional consequences in dopamine signaling and pharmacotherapy

DRD2 is a neuronal cell surface protein involved in brain development and function. Variations in the Drd2 gene have clinical significance since DRD2 is a pharmacotherapeutic target for treating psychiatric disorders like ADHD and schizophrenia. Despite numerous studies on the disease association of single nucleotide polymorphisms (SNPs) in the intronic regions, investigation into the coding regions is surprisingly limited. In this study, we aimed at identifying potential functionally and pharmaco-therapeutically deleterious non-synonymous SNPs of Drd2. A wide array of bioinformatics tools was used to evaluate the impact of nsSNPs on protein structure and functionality. Out of 260 nsSNPs retrieved from the dbSNP database, initially 9 were predicted as deleterious by 15 tools. Upon further assessment of their domain association, conservation profile, homology models and inter-atomic interaction, the mutant F389V was considered as the most impactful. In-depth analysis of F389V through Molecular Docking and Dynamics Simulation revealed a decline in affinity for its native agonist dopamine and an increase in affinity for the antipsychotic drug risperidone. Remarkable alterations in binding interactions and stability of the protein-ligand complex in simulated physiological conditions were also noted. These findings will improve our understanding of the consequence of nsSNPs in disease-susceptibility and therapeutic efficacy.

Emergence of Rigid Polycrystals from Atomistic Systems with Heitmann–Radin Sticky Disk Energy

We investigate the emergence of rigid polycrystalline structures from atomistic particle systems. The atomic interaction is governed by a suitably normalized pair interaction energy, where the ‘sticky disk’ interaction potential models the atoms as hard spheres that interact when they are tangential. The discrete energy is frame invariant and no underlying reference lattice on the atomistic configurations is assumed. By means of $$\Gamma $$ Γ -convergence, we characterize the asymptotic behavior of configurations with finite surface energy scaling in the infinite particle limit. The effective continuum theory is described in terms of a piecewise constant field delineating the local orientation and micro-translation of the configuration. The limiting energy is local and concentrated on the grain boundaries, that is, on the boundaries of the zones where the underlying microscopic configuration has constant parameters. The corresponding surface energy density depends on the relative orientation of the two grains, their microscopic translation misfit, and the normal to the interface. We further provide a fine analysis of the surface energies at grain boundaries both for vacuum–solid and solid–solid phase transitions. The latter relies fundamentally on a structure result for grain boundaries showing that, due to the extremely brittle setup, interpolating boundary layers near cracks are energetically not favorable.