On the global dynamics of chatter in the orthogonal cuttingmodel

The large-amplitude motions of a one degree-of-freedom model of orthogonal cutting are analysed. The model takes the form of a delay differential equation which is non-smooth at the instant at which the tool loses contact with the workpiece, and which is coupled to an algebraic equation that stores the profile of the cut surface whilst the tool is not in contact. This system is approximated by a smooth delay differential equation without algebraic effects which is analysed with numerical continuation software. The grazing bifurcation that defines the onset of chattering motion is thus analysed as are secondary (period-doubling, etc.) bifurcations of chattering orbits, and convergence of the bifurcation diagrams is established in the vanishing limit of the smoothing parameters. The bifurcation diagrams of the smoothed system are then compared with initial value simulations of the full non-smooth delay differential algebraic equation. These simulations mostly validate the smoothing technique and show in detail how chaotic chattering dynamics emerge from the non-smooth bifurcations of periodic orbits.     

Regiospecific Synthesis of Dioxabicyclooctanes Containing a Terminal Prenyl Sidechain

A Wittig reaction employing the ylide generated from isopropyl triphenylphosphonium bromide with THP-protected aldol intermediate 8 constitutes the key step in a regiospecific synthesis of olefin 1 in the total synthesis of zoapatanol analogue 2a.     

Novel Synthesis of Ethynyl Vinyl Carbinols and 2,5-Disubstituted Furans from Aldehydes

Gem-substituted aryl, aralkenyl and 2-furyl ethynyl vinyi carbinols as well as 2,5-disubstituted furans can be obtained by a novel addition and rearrangement reaction of acetylene with the appropriate aldehydes.     

Expression of Growth Hormone-Releasing Hormone and Its Receptor Splice Variants in Primary Human Endometrial Carcinomas: Novel Therapeutic Approaches

Antagonists of growth hormone-releasing hormone (GHRH) inhibit the growth of various tumors, including endometrial carcinomas (EC). However, tumoral receptors that mediate the antiproliferative effects of GHRH antagonists in human ECs have not been fully characterized. In this study, we investigated the expression of mRNA for GHRH and splice variants (SVs) of GHRH receptors (GHRH-R) in 39 human ECs and in 7 normal endometrial tissue samples using RT-PCR. Primers designed for the PCR amplification of mRNA for the full length GHRH-R and SVs were utilized. The PCR products were sequenced, and their specificity was confirmed. Nine ECs cancers (23%) expressed mRNA for SV1, three (7.7%) showed SV2 and eight (20.5%) revealed mRNA for SV4. The presence of SVs for GHRH-Rs could not be detected in any of the normal endometrial tissue specimens. The presence of specific, high affinity GHRH-Rs was also demonstrated in EC specimens using radioligand binding studies. Twenty-four of the investigated thirty-nine tumor samples (61.5%) and three of the seven corresponding normal endometrial tissues (42.9%) expressed mRNA for GHRH ligand. Our findings suggest the possible existence of an autocrine loop in EC based on GHRH and its tumoral SV receptors. The antiproliferative effects of GHRH antagonists on EC are likely to be exerted in part by the local SVs and GHRH system.     

Tree-Code Based Improvement of Computational Performance of the X-ray-Matter-Interaction Simulation Tool XMDYN

In this work, we report on incorporating for the first time tree-algorithm based solvers into the molecular dynamics code, XMDYN. XMDYN was developed to describe the interaction of ultrafast X-ray pulses with atomic assemblies. It is also a part of the simulation platform, SIMEX, developed for computational single-particle imaging studies at the SPB/SFX instrument of the European XFEL facility. In order to improve the XMDYN performance, we incorporated the existing tree-algorithm based Coulomb solver, PEPC, into the code, and developed a dedicated tree-algorithm based secondary ionization solver, now also included in the XMDYN code. These extensions enable computationally efficient simulations of X-ray irradiated large atomic assemblies, e.g., large protein systems or viruses that are of strong interest for ultrafast X-ray science. The XMDYN-based preparatory simulations can now guide future single-particle-imaging experiments at the free-electron-laser facility, EuXFEL.     

ChemInform Abstract: B2N2O4: Prediction of a Magnetic Ground State for a Light Main‐Group Molecule.

DFT and coupled‐cluster calculations show that the B₂N₂O₄ molecule has a triplet ground state and therefore is paramagnetic.     

ChemInform Abstract: Gas‐Phase Structures of Iron Trihalides: A Computational Study of all Iron Trihalides and an Electron Diffraction Study of Iron Trichloride.

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