The numerical solution of a periodic parabolic problem subject to a nonlinear boundary condition

The numerical solution by finite differences of a periodic parabolic problem subject to a nonlinear boundary condition is considered. It is shown that Newton's method can be used to solve the nonlinear equations provided a suitable initial approximation is known, and a method for constructing this first approximation is given.     

Nonlinear Fourier analysis of localized wave fields

Summary The Fourier transform (FT) has long served as an indispensable means for analysing wave motion described by linear evlution equations. The methods are well known and include not only mathematical analysis but also the analysis of data as well. In recent years new spectral methods have been developed for analysing nonlinear evolution equations. Such methods are generalizations of the FT to specific nonlinear wave systems and are referred to as the spectral or scattering transform (ST). Herein we use numerical procedures for applying the ST directly to the analysis of localized data described by the Kortewegde Vries (KdV) equation on the infinite interval,i.e. the Cauchy problem in shallow water. In this context we emphasize the importance of the direct spectral transform (DST) as a wave number domain representation of nonlinear data. The numerical methods discussed for the KdV equation should be extendible to the large class of systems considered by Ablowitzet al., Calogero and Degasperis. We give examples of the spectral analysis of nonlinear, computer-generated data.

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Riassunto La ben nota trasformata di Fourier (FT) è di uso commune per analizzare moti ondosi descritti da equazioni di evoluzione lineari. Negli ultimi anni sono stati sviluppati nouvi metodi (detti trasformate spettrali o di scattering, ST) per l'analisi di equazioni di evoluzione non lineari basati sulla generalizzazione della FT agli specifici sistemi ondosi non lineari. Qui usiamo procedimenti numerici per applicare la ST direttamente all'analisi di dati localizzati descritti dall'equazione di Korteweg-deVries nell'intervallo infinito, cioè al problema di Cauchy in acqua bassa. In questo contesto sottolineiamo l'importanza della trasformata specttrale diretta come rappresentazione nel campo dei numeri d'onda di dati non lineari. I metodi numerici discussi, che a titolo di esempio sono qui applicati all'analisi spettrale di dati non lineari generati dal calcolatore, hanno l'interessante possibilità di essere estendibili ai problemi piú generali di propagazione ondosa.

     

On the Consistency of Prony's Method and Related Algorithms

Abstract

Modifications of Prony's classical technique for estimating rate constants in exponential fitting problems have many contemporary applications. In this article the consistency of Prony's method and of related algorithms based on maximum likelihood is discussed as the number of observations n → ∞ by considering the simplest possible models for fitting sums of exponentials to observed data. Two sampling regimes are relevant, corresponding to transient problems and problems of frequency estimation, each of which is associated with rather different kinds of behavior. The general pattern is that the stronger results are obtained for the frequency estimation problem. However, the algorithms considered are all scaling dependent and consistency is not automatic. A new feature that emerges is the importance of an appropriate choice of scale in order to ensure consistency of the estimates in certain cases. The tentative conclusion is that algorithms referred to as Objective function Reweighting Algorithms (ORA's) are superior to their exact maximum likelihood counterparts, referred to as Gradient condition Reweighting Algorithms (GRA's), especially in the frequency estimation problem. This conclusion does not extend to fitting other families of functions such as rational functions.     

Measurement of temperature, density, and particle transport with localized dopants in wire-array Z pinches

Axially localized NaF dopants are coated onto Al cylindrical wire arrays in order to act as spectroscopic tracers in the stagnated z-pinch plasma. Non-local-thermodynamic-equilibrium kinetic models fit to Na K-shell lines provide an independent measurement of the density and temperature that is consistent with spectroscopic analysis of K-shell emissions from Al and an alloyed Mg dopant. Axial transport of the Na dopant is observed, enabling quantitative study of instabilities in dense z-pinch plasmas.     

Approximate locality for quantum systems on graphs

In this Letter we make progress on a long-standing open problem of Aaronson and Ambainis [Theory Comput. 1, 47 (2005)]: we show that if U is a sparse unitary operator with a gap Delta in its spectrum, then there exists an approximate logarithm H of U which is also sparse. The sparsity pattern of H gets more dense as 1/Delta increases. This result can be interpreted as a way to convert between local continuous-time and local discrete-time quantum processes. As an example we show that the discrete-time coined quantum walk can be realized stroboscopically from an approximately local continuous-time quantum walk.     

Racemic and (+)-ethyl 2-acetamido-2-carboxy-5-oxohexanoate

Racemic ethyl 2-acetamido-2-carboxy-5-oxohexanoate has been isolated by single hydrolysis of the corresponding diethyl ester and resolved essentially quantitatively by diastereomeric salt formation with (–)-quinine. The (+)-isomer was retrieved from the less-soluble quininium salt. Racemate crystals, (plusmn;)-1, are monoclinic, space group P2₁/c, a = 7.609(4)Å, b = 16.731(7)Å, c = 10.746(5) Å, = 99.83(4)° enantiomeric crystals, (+)-1, are monoclinic, space group P2₁, a = 5.857(2)Å, b = 15.282(4)Å, c = 7.618(2)Å, = 95.62(2)°. Molecular packing is similar in the two structures; the enantiomer has a 0.7% higher volume per molecule and the lower fusion temperatures by 3°C. In both structures, carboxylic acids donate hydrogen bonds to the amide carbonyls of adjacent molecules without reciprocation. Amides form three-centered hydrogen bonds to carboxy oxygen of an intramolecular carboxylic acid group and to oxygen of a ketone carbonyl in an adjacent molecule.     

Monte Carlo free energy calculations using electronic structure methods

The molecular mechanics-based importance sampling function (MMBIF) algorithm [R. Iftimie, D. Salahub, D. Wei, and J. Schofield, J. Chem. Phys. 113, 4852 (2000)] is extended to incorporate semiempirical electronic structure methods in the secondary Markov chain, creating a fully quantum mechanical Monte Carlo sampling method for simulations of reactive chemical systems which, unlike the MMBIF algorithm, does not require the generation of a system-specific force field. The algorithm is applied to calculating the potential of mean force for the isomerization reaction of HCN using thermodynamic integration. Constraints are implemented in the sampling using a modification of the SHAKE algorithm, including that of a fixed, arbitrary reaction coordinate. Simulation results show that sampling efficiency with the semiempirical secondary potential is often comparable in quality to force fields constructed using the methods suggested in the original MMBIF work. The semiempirical based importance sampling method presented here is a useful alternative to MMBIF sampling as it can be applied to systems for which no suitable MM force field can be constructed.