Search results for "Gibbs"

Äärellisten Borel-mittojen Fourier-muunnoksista euklidisissa avaruuksissa

2016

Tutkielmassa esitellään euklidisen avaruuden äärellisille Borel-mitoille Fourier-muunnokset kompleksiarvoisina kuvauksina ja tutkitaan niiden vähenemistä mentäessä ääarettömän kauas origosta. Keskeisenä kysymyksenä on, millä reunaehdoilla annetun kompkatikantajaisen ja äärellisen Borel-mitan Fourier muunnos vähenee polynomiaalisesti (eli sitä voidaan dominoida jollain euklidisen normin negatiivisella potenssilla) kaikkialla riittävän kaukana tai ainakin ”keskimääräisesti”. Mikäli tällainen Borel-mitta on absoluuttisesti jatkuva Lebesguen mitan suhteen kompaktikantajaisella ja sileällä tiheysfunktiolla, niin sen Fourier-muunnos vähenee aina polynomiaalisesti kaikkialla. Ongelmaa tarkastellaa…

Adaptive interpolation with maximum order close to discontinuities

2022

Abstract Adaptive rational interpolation has been designed in the context of image processing as a new nonlinear technique that avoids the Gibbs phenomenon when we approximate a discontinuous function. In this work, we present a generalization to this method giving explicit expressions for all the weights for any order of the algorithm. It has a similar behavior to weighted essentially non oscillatory (WENO) technique but the design of the weights in this case is more simple. Also, we propose a new way to construct them obtaining the maximum order near the discontinuities. Some experiments are performed to demonstrate our results and to compare them with standard methods.

MAGEMin 1.0.0

2022

MAGEMin is a Gibbs energy minimization solver package, which computes the thermodynamically most stable assemblage for a given bulk rock composition and pressure/temperature condition. It also returns parameters such as melt fraction or density, which can be combined with geodynamic/petrological tools to simulate, for example, the evolving chemistry of a crystallising melt. MAGEMin is written as a parallel C library and uses a combination of linear programming, extended Partitioning Gibbs free Energy and gradient-based local minimization to compute the most stable mineral assemblage. In this, it differs from exisisting approaches which makes it particularly suitable to utilize modern multic…

MAGEMin 1.0.0

2022

MAGEMin is a Gibbs energy minimization solver package, which computes the thermodynamically most stable assemblage for a given bulk rock composition and pressure/temperature condition. It also returns parameters such as melt fraction or density, which can be combined with geodynamic/petrological tools to simulate, for example, the evolving chemistry of a crystallising melt. MAGEMin is written as a parallel C library and uses a combination of linear programming, extended Partitioning Gibbs free Energy and gradient-based local minimization to compute the most stable mineral assemblage. In this, it differs from exisisting approaches which makes it particularly suitable to utilize modern multic…

Salinity gradient energy

2016

Abstract Beyond the most common renewable energy sources today exploited for the production of clean energy, salinity gradients power (SGP) has been attracting the increasing interest of scientists and companies involved in the field. This chapter provides an introduction to SGP, reporting a brief history of the technological developments throughout the years, from the beginning to present. A number of different SGP technologies have been developed in the last decades, all based on the concept of harvesting the energy from the controlled mixing of two solutions at different salinities. A theoretical analysis of the energy potential for SGP places this renewable source of energy among those …

Spatio-Temporal Linear Network Point Processes for GPS Data Analysis

This work aims at analyzing the spatio-temporal intensity in the distribution of stop locations of cruise passengers during their visit at the destination. Data are collected through the integration of GPS tracking technology and questionnaire-based survey on a sample of cruise passengers visiting the city of Palermo (Italy), and they are used to identify the main determinants which characterize cruise passengers’ stop locations pattern. The spatio-temporal distribution of visitors' stops is analysed by mean of the theory of stochastic point processes occurring on linear networks, in order to consider the street configuration of the city and the location of the main attractions. First, an i…

Correlation at low temperature I. Exponential decay

2003

Abstract The present paper generalizes the analysis in (Ann. H. Poincare 1 (2000) 59, Math. J. (AMS) 8 (1997) 123) of the correlations for a lattice system of real-valued spins at low temperature. The Gibbs measure is assumed to be generated by a fairly general Hamiltonian function with pair interaction. The novelty, as compared to [2,20], is that the single-site (self-) energies of the spins are not required to have only a single local minimum and no other extrema. Our derivation of exponential decay of correlations goes through the spectral analysis of a deformed Laplacian closely related to the Witten Laplacian studied in [2,20]. We prove that this Laplacian has a spectral gap above zero…

Electron-density critical points analysis and catastrophe theory to forecast structure instability in periodic solids

2018

The critical points analysis of electron density,i.e. ρ(x), fromab initiocalculations is used in combination with the catastrophe theory to show a correlation between ρ(x) topology and the appearance of instability that may lead to transformations of crystal structures, as a function of pressure/temperature. In particular, this study focuses on the evolution of coalescing non-degenerate critical points,i.e. such that ∇ρ(xc) = 0 and λ1, λ2, λ3≠ 0 [λ being the eigenvalues of the Hessian of ρ(x) atxc], towards degenerate critical points,i.e. ∇ρ(xc) = 0 and at least one λ equal to zero. The catastrophe theory formalism provides a mathematical tool to model ρ(x) in the neighbourhood ofxcand allo…

Metal complex-DNA binding: Insights from molecular dynamics and DFT/MM calculations.

2012

Molecular dynamics (MD) simulations, followed by density functional theory/molecular mechanics (DFT/MM) calculations, provided a detailed structure of the binding site between the cationic metallointercalator (dipyrido [3,2-a:2',3'-c]phenazine)(glycinato)copper(II), [Cu(gly)(dppz)](+), and the two dodeca-deoxynucleotide duplexes [dodeca(dG-dC)]2 and [dodeca(dA-dT)]2. Three simultaneous DNA binding types were detected in the fully optimized DFT/MM structures: 1) metal coordination through exocyclic oxygen atoms of nitrogen bases; 2) intercalation of the dppz chromophore between stacked Watson-Crick AT-AT and GC-GC bases; and 3) hydrogen bonding between the glycinato ligand and amine groups o…

Potential use of activated carbon derived from Persea species under alkaline conditions for removing cationic dye from wastewaters

2017

Abstract The use of Persea americana has been studied as an alternative source of activated carbon for the removal of dyes from wastewater. Chemical activation using phosphoric acid was employed for the preparation of the activated carbon (C-PAN). The BET surface area and the total pore volumes were found to be 1593 m2/g and 1.053 cm3/g, respectively. This study investigates the effect of some parameters like, dye concentration, adsorbent dose, contact time and pH for the best comprehension of the adsorption manner. Adsorption kinetic follows pseudo-second order kinetic model. Langmuir and Freundlich isotherms models were used to analyze the adsorption equilibrium data and the best fits to …