A quantum chemical study on the formation of phosphorus mononitride

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Cellulose pyrolysis and quantum chemistry

Cellulose is the major constituent of most plants of interest as renewable sources of energy and is the most extensively studied form of biomass or biomass constituent. Predicting the mass loss and product yields when cellulose is subjected to increased temperature represents a fundamental problem in the thermal release of biomass energy. Unfortunately, at this time, there is no internally consistent model of cellulose pyrolysis that can organize the varied experimental data now available or provide a guide for additional experiments. Here, we present a model of direct cellulose pyrolysis using a multistage decay scheme that we first presented in the IJQC in 1984. This decay scheme can, with the help of an inverse method of assigning reaction rates, provide a reasonable account of the direct fast pyrolysis yield measurements. The model is suggestive of dissociation states of d-glucose (C6H10O5,), the fundamental cellulose monomer. The model raises the question as to whether quantum chemistry could now provide the dissociation energies for the principal breakup modes of glucose into C-1, C-2, C-3, C-4, and C-5 compounds. These calculations would help in achieving a more fundamental description of volatile generation from cellulose pyrolysis and could serve as a guide for treating hemicellulose and lignin, the other major biomass constituents. Such advances could lead to the development of a predictive science of biomass pyrolysis that would facilitate the design of liquifiers and gasifiers based upon renewable feedstocks. (C) 1998 John Wiley & Sons, Inc.

Orthogonality criterion for banishing hydrino states from standard quantum mechanics

Orthogonality criterion is used to show in a very simple and general way that anomalous bound-state solutions for the Coulomb potential (hydrino states) do not exist as bona fide solutions of the Schrodinger, Klein-Gordon and Dirac equations. (C) 2007 Elsevier B.V. All rights reserved.

Extension of PT-symmetric quantum mechanics to the Dirac theory with position-dependent mass

We present a new method to construct the exactly solvable PT-symmetric potentials within the framework of the position-dependent effective mass Dirac equation with the vector potential coupling scheme in 1 + 1 dimensions. In order to illustrate the procedure, we produce three PT-symmetric potentials as examples, which are PT-symmetric harmonic oscillator-like potential, PT-symmetric potential with the form of a linear potential plus an inversely linear potential, and PT-symmetric kink-like potential, respectively. The real relativistic energy levels and corresponding spinor components for the bound states are obtained by using the basic concepts of the supersymmetric quantum mechanics formalism and function analysis method. (C) 2007 Elsevier B.V. All rights reserved.

Magnetoresistance and transistor-like behavior of a double quantum-dot via crossed Andreev reflections

The electric current and the magnetoresistance effect are studied in a double quantum-dot system, where one of the dots QD(a) is coupled to two ferromagnetic electrodes (F-1; F-2), while the second QD(b) is connected to a superconductor S. For energy scales within the superconductor gap, electric conduction is allowed by Andreev reflection processes. Due to the presence of two ferromagnetic leads, non-local crossed Andreev reflections are possible. We found that the magnetoresistance sign can be changed by tuning the external potential applied to the ferromagnets. In addition, it is possible to control the current of the first ferromagnet (F-1) through the potential applied to the second one (F-2). We have also included intradot interaction and gate voltages at each quantum dot and analyzed their influence through a mean field approximation. The interaction reduces the current amplitudes with respect to the non-interacting case, but the switching effect still remains as a manifestation of quantum coherence, in scales of the order of the superconductor coherence length. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4723000]

Avaliação do modelo de predição clínica de Wells et al. no diagnóstico da trombose venosa profunda dos membros inferiores

CONTEXTO: A aplicação de uma estratégia baseada em um modelo clínico associado ao mapeamento dúplex (MD) pode permitir um diagnóstico da trombose venosa profunda (TVP) mais seguro, eficaz e custo-efetivo. OBJETIVO: Testar o modelo clínico de Wells et al. associado ao MD e verificar a ocorrência de TVP nos pacientes categorizados quanto à probabilidade de apresentar a doença, e determinar se, a partir dos resultados obtidos, seria possível reduzir o número de exames seriados com o MD. MÉTODOS: Os pacientes com suspeita clínica de TVP foram categorizados quanto à apresentação de TVP em baixa, moderada e alta probabilidade (BP, MP, AP) e, em seguida, submetidos ao MD. Pacientes com MD negativo repetiram o exame em 24-48 horas e em 7 dias. Pacientes com exame positivo para TVP foram tratados. Todos os pacientes sem TVP foram convocados para reavaliação clínica em 3 meses. RESULTADOS: A ocorrência de TVP entre os 489 pacientes avaliados foi de 39,1% (191), sendo 35,6% identificados no exame inicial e 3,5% no exame seriado. Os índices de pacientes que apresentaram TVP foram de 6,1% no grupo de BP, 26,9% no grupo de MP e 79,5% no grupo de AP. No exame seriado, o percentual de TVP foi de 2,4, 7,8 e 15,1% nos grupos BP, MP e AP, respectivamente. Dos pacientes com MD negativo, 62,4% compareceram após 3 meses, e piora dos sintomas foi apresentada por apenas um paciente. Neste, o MD mostrou TVP de veia poplítea. CONCLUSÃO: Os resultados obtidos sugerem que, para os pacientes com BP para TVP e MD negativo, seria possível prescindir do exame seriado, devido à baixa ocorrência de TVP neste grupo, tornando, assim, a abordagem diagnóstica mais simples.

Nonlinear Lattice Within Supersymmetric Quantum Mechanics Formalism

In the last decades, the study of nonlinear one dimensional lattices has attracted much attention of the scientific community. One of these lattices is related to a simplified model for the DNA molecule, allowing to recover experimental results, such as the denaturation of DNA double helix. Inspired by this model we construct a Hamiltonian for a reflectionless potential through the Supersymmetric Quantum Mechanics formalism, SQM. Thermodynamical properties of such one dimensional lattice are evaluated aming possible biological applications.

Solução quântica para o poço duplo quadrado unidimensional assimétrico

Poços de potenciais quadrados têm sido bastante explorados, tanto do ponto de vista de aplicação como introdução didática à mecânica quântica. Existem bem poucos potenciais desse tipo que são tratados analiticamente na literatura, embora várias geometrias envolvendo esses poços de potenciais possam ser construídas. Nesse trabalho estudamos o poço duplo quadrado unidimensional assimétrico que possui potencial para uma variedade de aplicações, por exemplo, o aprisionamento atômico devido à diferença de profundidades entre poços vizinhos. As funções de onda e autovalores de energia são determinados explicitamente para um caso ressonante e outro não ressonante.

Existence and asymptotic behaviour for the parabolic-parabolic Keller-Segel system with singular data

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Equivalence of many-photon Green's functions in the Duffin-Kemmer-Petiau and Klein-Gordon-Fock statistical quantum field theories

Using the functional integral formalism for the statistical generating functional in the statistical (finite temperature) quantum field theory, we prove the equivalence of many-photon Greens functions in the Duffin-Kennner-Petiau and Klein-Gordon-Fock statistical quantum field theories. As an illustration, we calculate the one-loop polarization operators in both theories and demonstrate their coincidence.

Quantum coherent tunneling between two atomic-molecular Bose-Einstein condensates

We study the quantum coherent tunneling dynamics of two weakly coupled atomic-molecular Bose-Einstein condensates (AMBEC). A weak link is supposed to be provided by a double-well trap. The regions of parameters where the macroscopic quantum localization of the relative atomic population occurs are revealed. The different dynamical regimes are found depending on the value of nonlinearity, namely, coupled oscillations of population imbalance of atomic and molecular condensate, including irregular oscillations regions, and macroscopic quantum self trapping regimes. Quantum means and quadrature variances are calculated for population of atomic and molecular condensates and the possibility of quadrature squeezing is shown via stochastic simulations within P-positive phase space representation method. Linear tunnel coupling between two AMBEC leads to correlations in quantum statistics.

Combinatorial identities and quantum state densities of supersymmetric sigma models on N-folds

There is a remarkable connection between the number of quantum states of conformal theories and the sequence of dimensions of Lie algebras. In this paper, we explore this connection by computing the asymptotic expansion of the elliptic genus and the microscopic entropy of black holes associated with (supersymmetric) sigma models. The new features of these results are the appearance of correct prefactors in the state density expansion and in the coefficient of the logarithmic correction to the entropy.

Momentum-space non-hydrogenic wavefunction of quantum defect theory

We derive a closed-form analytic expression in momentum space for the asymptotic non-hydrogenic wavefunction of the quantum defect theory (QDT) due to Seaton and compare it with a widely used QDT-approximate wavefunction for the Rydberg states Li-3(2s), Mg-24(6s) and Rb-37(5s).

Quantum description of spin tunneling in magnetic molecules

Starting from a phenomenological Hamiltonian originally written in terms of angular momentum operators we derive a new quantum angle-based Hamiltonian that allows for a discussion on the quantum spin tunneling. The study of the applicability of the present approach, carried out in calculations with a soluble quasi-spin model, shows that we are allowed to use our method in the description of physical systems such as the Mn12-acetate molecule, as well as the octanuclear iron cluster, Fe8, in a reliable way. With the present description the interpretation of the spin tunneling is seen to be direct, the spectra and energy barriers of those systems are obtained, and it is shown that they agree with the experimental ones. (c) 2006 Elsevier B.V. All rights reserved.