The Structure of Amorphous and Deeply Supercooled Liquid Alumina

Liquid Al2O3 has been supercooled more than 500 K below its melting point (Tm = 2,327 K) using aerodynamic levitation and laser heating techniques. High energy synchrotron x-ray measurements were performed over a temperature range of 1,817 ≤ T (K) ≤ 2,700 and stroboscopic neutron diffraction at 1,984 and 2,587 K. The diffraction patterns have been fitted with Empirical Potential Structure Refinement (EPSR) models and compared to classical Molecular Dynamics (MD) simulation results. Both sets of models show similar trends, indicating the presence of high populations of AlO4 and AlO5 polyhedral units predominantly linked by triply shared oxygen atoms. EPSR reveals that the mean Al–O coordination number changes linearly with temperature with nAlO = 4.41 – [1.25 × 10−4] (T – Tm), with a 2.5 Å cutoff. Both EPSR and MD simulations reveal a direction of the temperature dependence of the aluminate network structure which moves further away from the glass forming ideal (nAlO = 3) during supercooling. Furthermore, we provide new experimental data and models for amorphous alumina grown by sequential infiltration synthesis of a polymer template. The amorphous solid form likely has a larger Al-O coordination number than the liquid, consistent with expectations for the hypothetical glass

Reveling the orientation preference along with localized Lüders-type deformation in polycrystalline NiTi SMA by in-situ synchrotron-based high energy X-ray diffraction

The stress-induced martensite transformations (SIMTs) in near-equiatomic NiTi shape memory alloys (SMAs) predominantly occur through localized, inhomogeneous, and intense Lüders-type mechanisms, which significantly influence the recoverable strain and mechanical response of the material. An in-depth understanding of the propagation manner and orientation preference of SIMTs is therefore crucial. In this study, we present a unique asymmetric anisotropy of SIMTs and lattice strains induced by Lüders-type deformation in polycrystalline NiTi, achieved through a combination of in-situ synchrotron X-ray diffraction and uniaxial tensile loading experiments. Our experimental findings reveal that in polycrystalline NiTi under uniaxial tensile loading, the austenite with the favored orientation of ⟨110⟩A//loading direction (LD) is consumed faster compared to other orientations, resulting in residual austenite with an orientation of ⟨431⟩//LD within the Lüders banding area. In contrast, the high-strain residual austenite with few favored orientations transforms fairly slowly and remains well beyond the transformational plateau. Our work provides valuable new insights into the microstructural nature of the Lüders-type deformation mechanism of polycrystalline NiTi, and the enhanced understanding of these complex interactions holds promise for optimizing the performance and design of SMAs in practical applications

Understanding the asymmetric orientations and stress states in polycrystalline NiTi SMA by in-situ synchrotron-based high-energy X-ray diffraction

The stress-induced martensite transformations (SIMTs) dramatically affect the recoverable strain and mechanical response of polycrystalline NiTi. An in-depth understanding of the propagation manner and orientation preference of SIMTs is therefore crucial. In this work, we present a unique asymmetric anisotropy of SIMTs and lattice strains induced by Lüders-type deformation in polycrystalline NiTi, achieved through a combination of in-situ synchrotron X-ray diffraction and uniaxial tensile loading and unloading experiments. Our experimental findings reveal that in polycrystalline NiTi under uniaxial deformation, the asymmetry of SIMTs is attributed to the inhomogeneous strain field caused by the Lüders-type mechanism. The asymmetrical SIMT starts with the forward Lüder band and disappears along with the backward Lüder band. The austenite with the favored orientation of ⟨110⟩A//loading direction (LD) transformed and recovered back at a higher rate compared to other orientations during both loading and unloading.</p

Partial activation of alpha 7 nicotinic acetylcholine receptors: insights from molecular dynamics simulations

Nicotinic acetylcholine receptors (nAChRs) are drug targets for neuronal disorders and diseases. Partial agonists for nAChRs are currently being developed as drugs for the treatment of neurological diseases for their relative safety originated from reduced excessive stimulation. In the current study, molecular docking, molecular dynamics simulations and binding energy calculations were performed to theoretically investigate the interactions between the partial agonists, 4-OH-DMXBA and tropisetron with α7-nAChR. The results suggest that the partial agonists 4-OH-DMXBA and tropisetron bind with α7-nAChR in a binding mode similar to that with AChBP. The non-conserved residues in the binding sites contribute to the orientation deviation of these partial agonists from their orientation in AChBP. Energy calculation and decomposition using MM-GB/SA suggests that the van der Waals term (ΔE) is the main driving force for the binding of the partial agonists to α7-nAChR. The molecular dynamics simulations showed that the opening of the C-loop binding with the partial agonists is in-between the openings for the binding with the full agonist and in the apo state. This conformation difference for the C-loop sheds light on the partial agonism of nAChR