Nelson H. T. Lemes

Variable phase equation in quantum scattering

This paper presents the derivation and applications of the variable phase equation for single channel quantum scattering. The approach was first presented in 1933 by Morse and Allis and is based on a modification of the Schrodinger equation to a first order differential equation, appropriate to the scattering problem. The dependence of phase shift on angular momentum and energy, together with Levinsons theorem, is discussed. Because the variable phase equation method is easy to program it can be further explored in an introductory quantum mechanics course.

Quantum second virial coefficient calculation for the 4He dimer on a recent potential

This paper focuses on the calculation of the quantum second virial coefficient, under a recently developed potential. This coefficient was determined to within 4-5 significant figures in the temperature range from 3 to 100 K. Our results are within experimental error. The three contributions to the overall value of the coefficient are the quantum scattering (continuum state contribution), the bound state (discrete state contribution) and the quantum ideal gas; we discuss these contributions separately. The most significant contribution is from the scattering states, whereas the smaller contributions are from the discrete states. A sensitivity analysis was performed as a function of temperature for one parameter in the short-range region of the potential and for three parameters in the long-range regions of the potential. For both temperatures considered, 10 and 100 K, the C6 dispersion coefficient was the most significant, and the C10 dispersion term was the least significant to the overall result. In general, the precision required to describe the potential decays as the temperature increases. The overall accuracy and the relationship of the parameters to the experimental errors are discussed.

A Fractional-Order Epidemic Model for Bovine Babesiosis Disease and Tick Populations

This paper shows that the epidemic model, previously proposed under ordinary differential equation theory, can be generalized to fractional order on a consistent framework of biological behavior. The domain set for the model in which all variables are restricted is established. Moreover, the existence and stability of equilibrium points are studied. We present the proof that endemic equilibrium point when reproduction number is locally asymptotically stable. This result is achieved using the linearization theorem for fractional differential equations. The global asymptotic stability of disease-free point, when , is also proven by comparison theory for fractional differential equations. The numeric simulations for different scenarios are carried out and data obtained are in good agreement with theoretical results, showing important insight about the use of the fractional coupled differential equations set to model babesiosis disease and tick populations.

A generalized Mittag-Leffler function to describe nonexponential chemical effects

Abstract In this paper a differential equation with noninteger order was used to model an anomalous luminescence decay process. Although this process is in principle an exponential decaying process, recent data indicates that is not the case for longer observation time. The theoretical fractional differential calculus applied in the present work was able to describe this process at short and long time, explaining, in a single equation, both exponential and nonexponential decay process. The exact solution found by fractional model is given by an infinite series, the Mittag-Leffler function, with two adjusting parameters. To further illustrate this nonexponential behavior and the fractional calculus framework, an stochastic analysis is also proposed.

Phonon density of states from the experimental heat capacity: an improved distribution function for solid aluminium using an inverse framework

In this study it is reported the retrieval of the phonon density of states for solid aluminium from the temperature dependent heat capacity, the inverse heat capacity problem. The singularity in this ill posed problem was removed by the Tikhonov approach with the regularization parameter calculated as the L curve maximum curvature. A sensitivity analysis was also coupled to the numerical inversion. For temperatures ranging from 15 K to 300 K the heat capacity results, calculated from the inverted phonon density of states, yields an average error of about 0.3 % , within the experimental errors that ranged from 2 % to 3 %. The predicted entropy, enthalpy and Gibbs free energy are also within experimental errors.

Uso de redes neurais recorrentes na determinação das constantes de acidez para a 7-epiclusianona em misturas etanol-água

This work propose a recursive neural network to solve inverse equilibrium problem. The acidity constants of 7-epiclusianone in ethanol-water binary mixtures were determined from multiwavelength spectrophotmetric data. A linear relationship between acidity constants and the %w/v of ethanol in the solvent mixture was observed. The proposed method efficiency is compared with the Simplex method, commonly used in nonlinear optimization techniques. The neural network method is simple, numerically stable and has a broad range of applicability.

Problemas inversos mal colocados em química

What is an ill-posed inverse problem? The answer to this question is the main objective of the present paper and the pre-requisite to follow the material requires only elementary calculus. The first mathematical formulation of an inverse problem, due to N. H. Abel, together with the fundamental work by Jacques Hadamard, are explored at the beginning of the paper. A prototype system is used to consider the regularization concept. Three numerical methods, the Tikhonov regularization, the decomposition into singular values and the Hopfield neural networks, applied to remove the singularity are examined. General aspects of the ill-posed inverse problems in chemistry with emphasis in thermodynamics and a set of general rules for other areas of science are also analyzed.

COEFICIENTES DE TRANSMISSÃO E REFLEXÃO PELO MÉTODO DA AMPLITUDE VARIÁVEL

In this work, a simple derivation of the variable amplitude method using the variation of parameters to solve a differential equation is presented. The variable amplitude method was originally devised by Tikochinsky in 1977, using the quantum theory of scattering. The method is applied to two model potentials, the rectangular potential barrier and the Eckart potential, both with analytical solutions for the reflection coefficient. Numerical results will be compared with the exact values for several energies. The problem of calculating the reflection coefficient, usually involving extensive algebra as described in several textbooks, is reduced to solving a first order differential equation with initial condition. The method is very simple to apply, representing an attractive tool for teaching introductory quantum mechanics. A simple computer code is available from which reflection coefficients for the Eckart potential can be calculated.

O centenário da Molécula de Bohr

A hundred years ago, a twenty-eight year old Danish scientist published a series of three papers in which electron motion was quantized. The Bohr atomic model is surely known by every chemistry student. Nevertheless in this same 1913 trilogy, Bohr studied atoms with several electrons as well as molecules. Chemistry students, in general, are not aware of the Bohr molecule. The present paper aims at rescuing this important classical model. A review of the Bohr atomic model for both one and several electrons is discussed, together with a theoretical presentation of the Bohr molecule.

Parametric sensitivity analysis for the helium dimers on a model potential

Potential parameters sensitivity analysis for helium unlike molecules, HeNe, HeAr, HeKr and HeXe is the subject of this work. Number of bound states these rare gas dimers can support, for different angular momentum, will be presented and discussed. The variable phase method, together with the Levinsons theorem, is used to explore the quantum scattering process at very low collision energy using the Tang and Toennies potential. These diatomic dimers can support a bound state even for relative angular momentum equal to five, as in HeXe. Vibrational excited states, with zero angular momentum, are also possible for HeKr and HeXe. Results from sensitive analysis will give acceptable order of magnitude on potentials parameters.