Search results for "Gibbs"
showing 10 items of 164 documents
Multivariate exponential smoothing: A Bayesian forecast approach based on simulation
2009
This paper deals with the prediction of time series with correlated errors at each time point using a Bayesian forecast approach based on the multivariate Holt-Winters model. Assuming that each of the univariate time series comes from the univariate Holt-Winters model, all of them sharing a common structure, the multivariate Holt-Winters model can be formulated as a traditional multivariate regression model. This formulation facilitates obtaining the posterior distribution of the model parameters, which is not analytically tractable: simulation is needed. An acceptance sampling procedure is used in order to obtain a sample from this posterior distribution. Using Monte Carlo integration the …
On the reconstruction of discontinuous functions using multiquadric RBF–WENO local interpolation techniques
2020
Abstract We discuss several approaches involving the reconstruction of discontinuous one-dimensional functions using parameter-dependent multiquadric radial basis function (MQ-RBF) local interpolants combined with weighted essentially non-oscillatory (WENO) techniques, both in the computation of the locally optimized shape parameter and in the combination of RBF interpolants. We examine the accuracy of the proposed reconstruction techniques in smooth regions and their ability to avoid Gibbs phenomena close to discontinuities. In this paper, we propose a true MQ-RBF–WENO method that does not revert to the classical polynomial WENO approximation near discontinuities, as opposed to what was pr…
Monotone cubic spline interpolation for functions with a strong gradient
2021
Abstract Spline interpolation has been used in several applications due to its favorable properties regarding smoothness and accuracy of the interpolant. However, when there exists a discontinuity or a steep gradient in the data, some artifacts can appear due to the Gibbs phenomenon. Also, preservation of data monotonicity is a requirement in some applications, and that property is not automatically verified by the interpolator. Hence, some additional techniques have to be incorporated so as to ensure monotonicity. The final interpolator is not actually a spline as C 2 regularity and monotonicity are not ensured at the same time. In this paper, we study sufficient conditions to obtain monot…
Analytical, thermodynamical and kinetic characteristics of photoluminescence immunosensor for the determination of Ochratoxin A
2017
Ochratoxin A (OTA) is one of the most widespread and dangerous food contaminants. Therefore, rapid, label-free and precise detection of low OTA concentrations requires novel sensing elements with advanced bio-analytical properties. In the present paper we report photoluminescence (PL) based immunosensor for the detection of OTA. During the development of immunosensor photoluminescent ZnO nanorods (ZnO-NRs) were deposited on glass substrate. Then the ZnO-NRs were silanized and covalently modified by Protein-A (Glass/ZnO-NRs/Protein-A). The latest structure was modified by antibodies against OTA (Anti-OTA) in order to form OTA-selective layer (Glass/ZnO-NRs/Protein-A/Anti-OTA). In order to im…
Synthesis, characterization and thermal degradation of 8-hydroxyquinoline–guanidine–formaldehyde terpolymer
2007
Abstract Terpolymer (8-HQGF) has been synthesized using the monomers 8-hydroxyquinoline, guanidine, formaldehyde in 1:1:2 molar proportions. The structure of 8-HQGF terpolymer has been elucidated on the basis of elemental analysis and various physicochemical techniques, i.e. UV–Visible, FTIR–ATR and 1 H NMR spectroscopy. Detailed thermal degradation study of the new terpolymer has been carried out to ascertain its thermal stability. Thermal degradation curve is discussed which shows two decomposition steps (265–475 °C and 540–715 °C). Sharp–Wentworth and Freeman–Carroll methods have been used to calculate activation energies and thermal stability. The activation energy ( E a ) calculated by…
Chapter III Phase transitions at surfaces
1995
Abstract The statistical mechanics of phase transitions is briefly reviewed, with an emphasis on surfaces. Flat surfaces of crystals may act as a substrate for adsorption of two-dimensional (d=2) monolayers and multilayers, offering thus the possibility to study phase transitions in restricted dimensionality. Critical phenomena for special universality classes can thus be investigated which have no counterpart in d=3. Also phase transitions can occur that are in a sense “in between” different dimensionalities (e.g., multilayer adsorption and wetting phenomena are transitions in between two and three dimensions, while adsorption of monolayers on stepped surfaces allows phenomena in between o…
Second inflection point of water surface tension in the deeply supercooled regime revealed by entropy anomaly and surface structure using molecular d…
2019
The surface tension of supercooled water is of fundamental importance in physical chemistry and materials and atmospheric sciences. Controversy, however, exists over its temperature dependence in the supercooled regime, especially on the existence of the second inflection point (SIP). Here, we use molecular dynamics simulations of the SPC/E water model to study the surface tension of water (sigma(w)) as a function of temperature down to 198.15 K, and find a minimum point of surface excess entropy per unit area around approximate to 240-250 K. Additional simulations with the TIP4P/2005 water model also show consistent results. Hence, we predict an SIP of sigma(w) roughly in this region, at t…
Jahn-Teller effect in the phonon properties of defective SrTiO3from first principles
2012
the Jahn–Teller effect occurs, thus reducing the cubic symmetry of a perfect crystal and leading to the appearance of both Raman- and infrared-active vibrational modes. The calculated phonon densities of states and group-theoretical analysis of defect-induced phonon frequencies were used for the interpretation of the relevant experimental data, once defect-induced local modes are identified. The temperature dependence of the Vo formation energy based on the calculated Gibbs free energy was also compared with experiments, and the phonon contribution therein estimated.
Beyond the Vegard's law: solid mixing excess volume and thermodynamic potentials prediction, from end-members
2020
Abstract A method has been developed, herein presented, to model binary solid solutions' volume, enthalpy and Gibbs energy using the energy state functions, E ( V , S ) , of the end-members only. The E ( V , S ) s are expanded around an unknown mixing volume, V Mix , and the fundamental equilibrium equation − ( ∂ E / ∂ V ) S = P is used to determine V Mix . V Mix allows us to model enthalpy, straightforwardly. The same argument holds using Helmholtz energy, F ( V , T ) , in place of E ( V , S ) , and the equilibrium equation becomes − ( ∂ F / ∂ V ) T = P . One can readily determine the Gibbs free energy, too. The method presented remarkably simplifies computing of solid mixings' thermodynam…
Localization at low temperature and infrared bounds
2006
We consider a class of classical lattice spin systems, with Rn-valued spins and two-body interactions. Our main result states that the associated Gibbs measure localizes in certain cylindrical neighborhoods of the global minima of the unperturbed Hamiltonian. As an application we establish existence of a first order phase transition at low temperature, for a reflection positive mexican hat model on Zd, d⩾3, with a nonferromagnetic interaction.