Cyclic Relative Difference Sets and their p-Ranks

By modifying the constructions in Helleseth et al. [10] and No [15], we construct a family of cyclic ((q ^3k –1)/(q–1), q–1, q ^3k–1, q ^3k–2) relative difference sets, where q=3 ^e . These relative difference sets are liftings of the difference sets constructed in Helleseth et al. [10] and No [15]. In order to demonstrate that these relative difference sets are in general new, we compute p-ranks of the classical relative difference sets and 3-ranks of the newly constructed relative difference sets when q=3. By rank comparison, we show that the newly constructed relative difference sets are never equivalent to the classical relative difference sets, and are in general inequivalent to the affine GMW difference sets.     

Differential cross sections for collisions of hexapole state-selected NO with He

The first measurements of differential inelastic collision cross sections of fully state-selected NO (j=12, Omega=12, epsilon= -1) with He are presented. Full state selection is achieved by a 2 m long hexapole, which allows for a systematic study of the effect of parity conservation and breaking on the differential cross section. The collisionally excited NO molecules are detected using a resonant (1+1') REMPI ionization scheme in combination with the velocity-mapped, ion-imaging technique. The current experimental configuration minimizes the contribution of noncolliding NO molecules in other rotational states j, Omega, epsilon--that contaminates images--and allows for study of the collision process at an unprecedented level of detail. A simple method to correct ion images for collision-induced alignment is presented as well and its performance is demonstrated. The present results show a significant difference between differential cross sections for scattering into the upper and lower component of the Lambda-doublet of NO. This result cannot be due to the energy splitting between these components.     

How many more polymorphs of ROY remain undiscovered

With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a. ROY) holds the current record for the largest number of fully characterized organic crystal polymorphs. Four of these polymorph structures have been reported since 2019, raising the question of how many more ROY polymorphs await future discovery. Employing crystal structure prediction and accurate energy rankings derived from conformational energy-corrected density functional theory, this study presents the first crystal energy landscape for ROY that agrees well with experiment. The lattice energies suggest that the seven most stable ROY polymorphs (and nine of the twelve lowest-energy forms) on the Z′ = 1 landscape have already been discovered experimentally. Discovering any new polymorphs at ambient pressure will likely require specialized crystallization techniques capable of trapping metastable forms. At pressures above 10 GPa, however, a new crystal form is predicted to become enthalpically more stable than all known polymorphs, suggesting that further high-pressure experiments on ROY may be warranted. This work highlights the value of high-accuracy crystal structure prediction for solid-form screening and demonstrates how pragmatic conformational energy corrections can overcome the limitations of conventional density functionals for conformational polymorphs.

Crystal structure prediction suggests that the low-energy polymorphs of ROY have already been found, but a new high-pressure form is predicted.     

A host-guest optical sensor for aliphatic amines based on lipophilic cyclodextrin

A host-guest optical sensor for the determination of aliphatic amines as exemplified by octylamine is proposed. It is based on the reversible fluorescence enhancement of heptakis(2,6-di-O-isobutyl)-β-cyclodextrin(DOB-β-CD) hosting tetraphenylporphyrin (TPP) immobilized in poly(vinyl chloride) (PVC) membrane by aliphatic amine extracted from aqueous phase into membrane phase. The optimum membrane contained 1.15 wt % TPP, 6.15 wt % DOB-β-CD as sensing reagent and other membrane materials. The fluorescence enhancement of the membrane resulted from the formation of a stable three-component complex among DOB-β-CD, TPP, and aliphatic amines. With the optimum conditions described, the fluorescence response of the sensor to octylamine shows a good correlation with the theoretically derived equation in the range 1.0 × 10^–6 to 8.0 × 10^–4 mol/L. The response characteristics including reversibility, response time, reproducibility and lifetime and selectivity of this optical device are also discussed in detail. This sensor has also been applied for the determination of octylamine in water samples containing interferents with satisfactory recovery.     

General N-Body Theory of Nonrelativistic Quantum Scattering

 The two-Hilbert-space theory of scattering is reviewed with particular reference to its application to nonrelativistic multichannel quantum- mechanical scattering theory. In Part I the abstract assumptions of the theory are collected, transition operators (both on- and off-energy-shell) are defined, the dynamical equations that determine the off-shell transition operators are presented and their real-energy limits examined, and the convergence of sequences of approximate transition operators is established. A section on how to incorporate group symmetries into the formalism reports new work. The material of Part I is relevant to a variety of both classical and quantum scattering systems. In Part II attention is directed specifically to N-body nonrelativistic quantum scattering systems in which the particles interact via short-range pair potentials. A method of constructing approximate transition operators is presented and shown to satisfy all the abstract assumptions of Part I. The dynamical equations that determine the half-on-shell approximate transition operators are shown to be coupled one-dimensional integral equations that have compact kernels and unique solutions when considered as operators on a Hilbert space of H?lder continuous functions. Moreover, the on-shell parts of those approximate transition amplitudes are shown to converge to the exact on-shell amplitudes as the order of the approximation increases. Detailed formulas for the kernels of the integral equations are written down for systems of particles that are distinguishable and for systems containing identical particles. Finally, some important open problems are described. Received July 2, 1999; accepted in final form October 27, 1999     

Investigation of the quantitative properties of the quadrupole orthogonal acceleration time-of-flight mass spectrometer with electrospray ionisation using 3,4-methylenedioxymethamphetamine

This paper describes the investigation of the potential of a quadrupole orthogonal acceleration time-of-flight mass spectrometer (Q-TOF) equipped with an atmospheric pressure ionisation interface for quantitative measurements of small molecules separated by reversed phase liquid chromatography. To this end, the detection limits and linear dynamic range in particular were studied in an LC/MS/MS experiment using 3,4-methylenedioxymethamphetamine standards and 3,4-methylenedioxyethylamphetamine for internal standardisation. In a second phase, the experiment was repeated with real biological extracts (whole blood, serum, and vitreous humour). A calibration for 3,4-methylenedioxymethamphetamine and its metabolite 3,4-methylenedioxyamphetamine was prepared in each of these matrices again using 3,4-methylenedioxyethylamphetamine as internal standard. The resulting quantitative data were compared with those obtained by liquid chromatography with fluorescence detection for the same extracts. The Q-TOF results revealed excellent sensitivity and a linear dynamic range of nearly four decades (2-10 000 pg on-column, r(2) = 0.9998, 1/x weighting). Furthermore, all the calibration curves prepared in biological material were superimposable, LC/MS/MS and LC-fluorescence, and the quantitative results for actual samples compared very favourably. It was concluded that the Q-TOF achieves a linear dynamic range for quantitative LC/MS/MS work exceeding that of fluorescence detection and at much better absolute sensitivity. Copyright 1999 John Wiley & Sons, Ltd.     

Investigation of prolate-oblate shape-coexistence in 74Kr

The atomic nucleus ⁷⁴Kr has been investigated using combined conversion-electron (CE) and γ-ray spectroscopy. In order to confirm the existence of the expected low-lying isomeric 0⁺ ₂ state, the possibility of an electric-monopole (E0) decay to the ground state was examined. The observation of an E0 transition at 508 keV allowed the determination of the mixing between coexisting prolate and oblate shapes. Received: 16 November 1998     

Lens epithelial cell response to polymer stiffness and polymer chemistry

Posterior capsule opacification (PCO) is the most common complication of cataract surgery, and intraocular lens (IOL) implantation is the standard of care for cataract patients. Induction of postoperative epithelial-mesenchymal transition (EMT) in residual lens epithelial cells (LEC) is the main mechanism by which PCO forms. Previous studies have shown that IOLs made with different materials have varying incidence of PCO. The aim of this paper was to study the interactions between human (h)LEC and polymer substrates. Polymers and copolymers of 2-hydroxyethyl methacrylate (HEMA) and 3-methacryloxypropyl tris(trimethylsiloxy)silane (TRIS) were synthesized and evaluated due to the clinical use of these materials as ocular biomaterials and implants. The chemical properties of the polymer surfaces were evaluated by contact angle, and polymer stiffness and roughness were measured using atomic force microscopy. In vitro studies showed the effect of polymer mechanical properties on the behavior of hLECs. Stiffer polymers increased α-smooth muscle actin expression and induced cell elongation. Hydrophobic and rough polymer surfaces increased cell attachment. These results demonstrate that attachment of hLECs on different surfaces is affected by surface properties in vitro, and evaluating these properties may be useful for investigating prevention of PCO.     

Trench formation and lateral damage induced by gallium milling of silicon

Molecular dynamics simulations are performed to model the nanomachining of materials via focused ion beams (FIBs). The goal of this research is to investigate the fundamental dynamics which govern the interaction of FIB with materials which are vital to the semiconductor industry, namely silicon. Specifically, we focus on the formation of trenches/holes within the sample and the dynamics responsible for their characteristic v-shape, as well as the extent of lateral damage due to a gallium beam. These phenomena have been successfully modelled, with evidence that the lateral and subsurface damage created is much larger than the beam itself. The results presented here begin to elucidate the dynamics governing the spatial resolution of these experiments, and provide an idea of some of the technical issues associated with these beams.