Combining the lattice-sum and reaction-field approaches for evaluating long-range electrostatic interactions in molecular simulations

A new scheme, the lattice-sum-emulated reaction-field (LSERF) method, is presented that combines the lattice-sum (LS) and reaction-field (RF) approaches for evaluating electrostatic interactions in molecular simulations. More precisely, the LSERF scheme emulates a RF calculation (based on an atomic cutoff) via the LS machinery. This is achieved by changing the form of the electrostatic interactions in a standard LS calculation (Coulombic) to the form corresponding to RF electrostatics (Coulombic plus quadratic reaction-field correction term, truncated at the cutoff distance). It is shown (both analytically and numerically) that in the limit of infinite reciprocal-space accuracy, (i) the LSERF scheme with a finite reaction-field cutoff and a given reaction-field permittivity is identical to the RF scheme with the same parameters (and an atomic cutoff), and (ii) the LSERF scheme is identical to the LS scheme in the limit of an infinite reaction-field cutoff, irrespective of the reaction-field permittivity. This new scheme offers two key advantages: (i) from a conceptual point of view, it shows that there is a continuity between the RF and LS schemes and unifies them into a common framework; (ii) from a practical point of view, it allows us to perform RF calculations with arbitrarily large reaction-field cutoff distances for the same computational costs as a corresponding LS calculation. The optimal choice for the cutoff will be the one that achieves the best compromise between artifacts arising from the dielectric heterogeneity of the system (short cutoff) and its artificial periodicity (long cutoff). The implementation of the LSERF method is extremely easy, requiring only very limited modifications of any standard LS code. For practical applications to biomolecular systems, the use of the LSERF scheme with large reaction-field cutoff distances is expected to represent a significant improvement over the current RF simulations involving comparatively much shorter cutoffs.     

Synthesis of Carbohydrate Derived α-Methylene-γ-lactones by Diasterecseldctive,Low Temperature Reformatsky-Type Reactions

Hexopyranoside- and hexofuranose uloses with either ethyl 2-(branamethyl)acrylate in the presence of laminar Zn/Ag-graphite or ethyl 2-(trimethylsilylinethyl)acrylate/tetra-n-butylanrnonium fluoride undergo stereoselective branching, mainly with formation of spiro α-methylene-γ-lactones.     

Positron spectra from internal pair conversion observed in 238U + 181Ta collisions

We present new results from measurements and simulations of positron spectra, originating from ²³⁸U + ¹⁸¹Ta collisions at beam energies close to the Coulomb barrier. The measurements were performed using an improved experimental setup at the double-Orange spectrometer of GSI. Particular emphasis is put on the signature of positrons from Internal-Pair-Conversion (IPC) processes in the measured e⁺-energy spectra, following the de-excitation of electromagnetic transitions in the moving Ta-like nucleus. It is shown by Monte Carlo simulations that, for the chosen current sweeping procedure used in the present experiments, positron emission from discrete IPC transitions can lead to rather narrow line structures in the measured energy spectra. The measured positron spectra do not show evidence for line structures within the statistical accuracy achieved, although expected from the intensities of the observed γ-transitions ( E _γ∼ 1250-1600 keV) and theoretical conversion coefficients. This is due to the reduced detection efficiency for IPC positrons, caused by the limited spatial and momentum acceptance of the spectrometer. A comparison with previous results, in which lines have been observed, is presented and the implications are discussed. Received: 27 April 2000 / Accepted: 14 September 2000     

Observation of electronic Raman scattering in metallic carbon nanotubes

We present experimental measurements of the electronic contribution to the Raman spectra of individual metallic single-walled carbon nanotubes (MSWNTs). Photoexcited carriers are inelastically scattered by a continuum of low-energy electron-hole pairs created across the graphenelike linear electronic subbands of the MSWNTs. The optical resonances in MSWNTs give rise to well-defined electronic Raman peaks. This resonant electronic Raman scattering is a unique feature of the electronic structure of these one-dimensional quasimetals.     

Generation of subpicosecond electrical pulses by optical rectification

We describe the generation of subpicosecond electrical pulses by optical rectification of ultrashort optical pulses. The electrical pulses are generated by the second-order nonlinear response of a LiTaO(3) crystal bonded to a coplanar transmission line. A bipolar temporal waveform with a width of 875 fs was measured after a propagation distance of 175mum . This pulse width was limited by the response time of the photoconductive sampler. We observed both broadening and amplitude reduction in the temporal waveform owing to propagation.     

Stochastic gain in population dynamics

We introduce an extension of the usual replicator dynamics to adaptive learning rates. We show that a population with a dynamic learning rate can gain an increased average payoff in transient phases and can also exploit external noise, leading the system away from the Nash equilibrium, in a resonancelike fashion. The payoff versus noise curve resembles the signal to noise ratio curve in stochastic resonance. Seen in this broad context, we introduce another mechanism that exploits fluctuations in order to improve properties of the system. Such a mechanism could be of particular interest in economic systems.     

From the BRST invariant Hamiltonian to the field-antifield formalism

We study the relation between the Lagrangian field-antifield formalism and the BRST invariant phase-space formulation of gauge theories. Starting from the Batalin-Fradkin-Vilkovisky unitarized action, we demonstrate in a deductive way the equivalence of the phase-space, and the Lagrangian field-antifield partition functions for the case of irreducible first rank theories.     

Der einfluss des stanzens auf die magnetischen eigenschaften von elektroblech mit 1% silizium

The influence of punching on the magnetic properties of fully annealed electrical steel sheet with 1 % Silicon has been investigated. By comparing to an Epstein sample, which had its deformed edges carefully removed, it was found that the total power loss increases and the permeability decreases with increasing the specific cut edge. At a length of 100 m/kg the increase P 1.0 is about 30% when samples were cut with a sharp tool and even 40% for a blunt tool. The greatest change of the induction occurs in the range of maximum permeability. At 100 m/kg cut edge the decrease is about 70%: an influence of the clearance on the magnetic properties could not be shown clearly; the area of edge hardening was 0.35 mm in width; there was no influence of tool wear.Original magnetic properties have been obtained after box annealing at 700°C/1 h in dry nitrogen.