Search results for "Decomposition"
showing 10 items of 766 documents
Direct determination of total mercury in phosphate rock using alkaline fusion digestion
2014
The aim of this work was to develop a new method to determine the mercury (Hg) concentrations in phosphate rock using a dedicated analytical instrument (the DMA80 Tricell by Milestone) that employs an integrated sequence of thermal decomposition followed by catalyst conversion, amalgamation and atomic absorption spectrophotometry. However, this instrument underestimates Hg concentrations when phosphorite and apatite rocks are investigated with a classic thermal decomposition treatment that complies with US EPA method 7473. Therefore, to improve the recovery of total Hg, we performed alkaline fusion digestion (AFD) directly inside the furnace of the instrument, using BCR(32) as a certified r…
A new discretization for the polarizable continuum model within the domain decomposition paradigm
2016
International audience; We present a new algorithm to solve the polarizable continuum model equation in a framework compatible with the strategy previously developed by us for the conductor-like screening model based on Schwarz’s domain decomposition method (ddCOSMO). The new discretization is systematically improvable and is fully consistent with ddCOSMO so that it reproduces ddCOSMO results for large dielectric constants.
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Th…
2019
We present a general formulation of analytic nuclear gradients for the coupled-cluster with single and double substitution (CCSD) and equation-of-motion (EOM) CCSD energies computed using Cholesky decomposition (CD) representations of the electron repulsion integrals. By rewriting the correlated energy and response equations such that the storage of the largest four-index intermediates is eliminated, CD leads to a significant reduction in disk storage requirements, reduced I/O penalties, and an improved parallel performance. CD thus extends the scope of the systems that can be treated by (EOM-)CCSD methods, although analytic gradients in the framework of CD are needed to extend the applicab…
On the Rigorous Calculation of All Ohmic Losses in Rectangular Waveguide Multi-Port Junctions
2005
In this paper, all ohmic losses effects present in rectangular waveguide multi-port junctions are rigorous and efficiently computed. For this purpose, a new formulation based on the theory of cavities, which provides generalized admittance matrix representations for such junctions, is proposed. To validate this theory, we have successfully compared our results with numerical data of a lossy E-plane T-junction and of a hollow waveguide, as well as with experimental measurements of a real H-plane T-junction.
Accurate ab initio density fitting for multiconfigurational self-consistent field methods
2008
Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra- μ -acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations allow larger basis sets and larger systems to be treated at the CASSCF level of theory with controllable accuracy. While strict error control is an inherent property of the Cholesky approximation, errors arising from the density fitting approach are managed by using a recently proposed class of auxi…
Curvature dependence of surface free energy of liquid drops and bubbles: A simulation study.
2010
We study the excess free energy due to phase coexistence of fluids by Monte Carlo simulations using successive umbrella sampling in finite LxLxL boxes with periodic boundary conditions. Both the vapor-liquid phase coexistence of a simple Lennard-Jones fluid and the coexistence between A-rich and B-rich phases of a symmetric binary (AB) Lennard-Jones mixture are studied, varying the density rho in the simple fluid or the relative concentration x_A of A in the binary mixture, respectively. The character of phase coexistence changes from a spherical droplet (or bubble) of the minority phase (near the coexistence curve) to a cylindrical droplet (or bubble) and finally (in the center of the misc…
Systematic study of shell-model effective interaction insdshell
2014
The spin-tensor decomposition method has been used to analyse the shell model effective interactions in sd shell systematically. Almost all the interactions have been studied, including the microscopic interactions and phenomenological ones. It can be noticed that the discrepancies between the central force of microscopic interactions with the ones of empirical interactions are remarkable.
Towards an understanding of discrete ambiguities in truncated partial wave analyses
2017
It is well known that the observables in a single-channel scattering problem remain invariant once the amplitude is multiplied by an overall energy- and angle-dependent phase. This invariance is called the continuum ambiguity and acts on the infinite partial wave set. It has also long been known that, in the case of a truncated partial wave set, another invariance exists, originating from the replacement of the roots of partial wave amplitudes with their complex conjugate values. This discrete ambiguity is also known as the Omelaenko-Gersten-type ambiguity. In this paper, we show that for scalar particles, discrete ambiguities are just a subset of continuum ambiguities with a specific phase…
Two-dimensional optical wavelet decomposition with white-light illumination by wavelength multiplexing
2001
We present a novel method for achieving in real time a two-dimensional optical wavelet decomposition with white-light illumination. The underlying idea of the suggested method is wavelength multiplexing. The information in the different wavelet components of an input object is transmitted simultaneously in different wavelengths and summed incoherently at the output plane. Experimental results show the utility of the new proposed method.
Unmixing of binary alloys by a vacancy mechanism of diffusion: a computer simulation
1991
The initial stages of phase separation are studied for a model binary alloy (AB) with pairwise interactions e AA , e AB , e BB between nearest neighbors, assuming that there is no direct interchange of neighboring atoms possible, but only an indirect one mediated by vacancies (V) occurring in the system at a concentrationc v and which are strictly conserved, as are the concentrationsc A andc B of the two species.A-atoms may jump to vacant sites with jump rateГ A , B-atoms with jump rateГ B (in the absence of interactions). Particular attention is paid to the question to what extent nonuniform distribution of vacancies affects the unmixing kinetics. Our study focuses on the special caseГ A =…