Crystal structure of 1-hydroxy-1,2,3-benzotriazolium diphenyl phosphate reveals strong NHO and OHO hydrogen bonds

The structure of 1-hydroxy-1,2,3-benzotriazolium diphenyl phosphate (HOBt/DPP) has been investigated by X-ray analysis. The compound crystallizes in the monoclinic space group P2₁/n with Z = 4 and the following lattice parameters: a = 11.711(2), b = 12.727(2) and c = 12.794(3) Å, β = 105.12(2)°, V = 1840.9(6) ų. The structure was solved by direct methods and refined on F² to R values of wR2 = 0.084 and R1 = 0.034 for 1985 observed reflections. HOBt/DPP has an ionic structure with very short OHO and NHO hydrogen bonds linking the different ions. Owing to these hydrogen bonds, infinite screw-shaped chains which are twisted parallel to the y-axis are formed.     

Solventless synthesis of monodisperse Cu2S nanorods, nanodisks, and nanoplatelets

Cu(2)S nanocrystals with disklike morphologies were synthesized by the solventless thermolysis of a copper alkylthiolate molecular precursor. The nanodisks ranged from circular to hexagonal prisms from 3 to 150 nm in diameter and 3 to 12 nm in thickness depending on the growth conditions. High resolution transmission electron microscopy (HRTEM) revealed the high chalcocite (hexagonal) crystal structure oriented with the c-axis ([001] direction) orthogonal to the favored growth direction. This disk morphology is thermodynamically favored as it allows the extension of the higher energy [100] and [110] surfaces with respect to the [001] planes. The hexagonal prism morphology also appears to relate to increased C-S bond cleavage of adsorbed dodecanethiol along the more energetic [100] facets relative to [001] facets. Monodisperse Cu(2)S nanodisks self-assemble into ribbons of stacked platelets. This solventless approach provides a new technique to synthesize anisotropic metal chalcogenide nanostructures with shapes that depend on both the face-sensitive thermodynamic surface energy and the surface reactivity.     

Reduced local energy as a criterion for the accuracy of approximate H2 wave-functions

The goodness of the local fit of an approximate wave-function, \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \psi $\end{document}, to the exact function, ψ₀, is \documentclass{article}\pagestyle{empty}\begin{document}$ |\tilde \psi - \psi _0 | $\end{document}. From this quantity the global accuracy of \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \psi $\end{document} is defined and a “working supposition” is presented, which quantitatively relates the global accuracy to the accuracy of expectation values. Two criteria based on the accuracy of the reduced local energy and the density respectively, are presented as alternatives to \documentclass{article}\pagestyle{empty}\begin{document}$ |\tilde \psi - \psi _0 | $\end{document}. The relative global accuracies of eight wave-functions for H₂ are determined using the two criteria. The ‘working supposition’ is applied and predictions are made concerning the relative accuracies of the expectation values of the following operators: z², r², x² + y², 3z² ?; r², ξ, r, r, and E_L (the reduced local energy). The success rate is high (>90%) except for those operators which are sensitive to interelectron coordinates or derivatives of the wave-function.     

Ergodic theorems for coupled random walks and other systems with locally interacting components

Summary In [5] the second author introduced a variety of new infinite systems with locally interacting components. On the basis of computations for the finite analogues of these systems, he made conjectures ragarding their limiting behavior as t. This paper is devoted to the construction of these processes and to the proofs of these conjectures. We restrict ourselves primarily to spatially homogeneous situations; interesting problems remain unsolved in inhomogeneous cases. Two features distinguish these processes from most other infinite particle systems which have been studied. One is that the state spaces of these systems are noncompact; the other that even though the invariant measures are not generally of product form, one can nevertheless compute explicitly the first and second moments of the number of particles per site in equilibrium. The second moment computations are of inherent interest of course, and they play an important role in the proofs of the ergodic theorems as well.Research supported in part by NSF Grant MCS 77-02121Research supported in part by NSF Grant MCS 77-03543.     

Role of the gut–brain axis in energy and glucose metabolism

The gastrointestinal tract plays a role in the development and treatment of metabolic diseases. During a meal, the gut provides crucial information to the brain regarding incoming nutrients to allow proper maintenance of energy and glucose homeostasis. This gut–brain communication is regulated by various peptides or hormones that are secreted from the gut in response to nutrients; these signaling molecules can enter the circulation and act directly on the brain, or they can act indirectly via paracrine action on local vagal and spinal afferent neurons that innervate the gut. In addition, the enteric nervous system can act as a relay from the gut to the brain. The current review will outline the different gut–brain signaling mechanisms that contribute to metabolic homeostasis, highlighting the recent advances in understanding these complex hormonal and neural pathways. Furthermore, the impact of the gut microbiota on various components of the gut–brain axis that regulates energy and glucose homeostasis will be discussed. A better understanding of the gut–brain axis and its complex relationship with the gut microbiome is crucial for the development of successful pharmacological therapies to combat obesity and diabetes.Subject terms: Obesity, Type 2 diabetes, Obesity     

Al-Mn-Ce quasicrystalline composites: Phase formation and mechanical properties

Aluminium-based composites with quasicrystalline particles as reinforcements were synthesized via the powder metallurgy processing route. In order to obtain bulk samples with a nanoscale microstructure most equivalent to that resulting from rapid solidification, powders of Al-Mn-Ce alloys were prepared by pulverization of melt-spun ribbons using a planetary ball mill. Significant differences in the phase formation upon quenching, composite microstructure and thermal stability of the microstructure were found for different alloy compositions. Severe grain growth during the subsequent consolidation by hot extrusion caused the formation of a micrometre-scale composite instead of the nanoscale phase mixture initially existing after rapid solidification. After hot extrusion, the specimens were deformed by compression at a constant compression rate at room temperature. With an ultimate strength of up to 975 MPa and a ductility of more than 4% the material yields excellent properties compared with conventionally produced aluminium-based alloys.     

Electron energy-loss spectroscopy at incommensurately modulated crystalline and glassy Ba2TiGe2O8

Based on cluster molecular orbital calculations, high-energy resolution (ΔE?～ 0.4?eV) Ti–L_2,3 electron energy loss near-edge structures of single-crystalline and glassy Ba₂TiGe₂O₈ are interpreted. The finding that the Ti–L_2,3 near-edge structure of the Ba₂TiGe₂O₈ single crystal possesses less pronounced peaks than the glass under identical experimental conditions can be attributed to distinct distortions of the titanium environment caused by the very strong one-dimensional structural modulation hosted by the Ba₂TiGe₂O₈ crystal lattice. As lattice periodicity is absent in the glass, the titanium environment is more regular in the vitreous surroundings. Moreover, the modulation in crystalline Ba₂TiGe₂O₈ is responsible for the virtually indiscernible O–K near-edge structures of the glassy and crystalline samples.