Parameter estimation for VLE calculation by global minimization: the genetic algorithm

Autor: Martín Aznar, R. Larico, Y. Ianos, Víctor H. Alvarez

Publikováno v: Brazilian Journal of Chemical Engineering, Volume: 25, Issue: 2, Pages: 409-418, Published: JUN 2008
Brazilian Journal of Chemical Engineering, Vol 25, Iss 2, Pp 409-418 (2008)
Brazilian Journal of Chemical Engineering v.25 n.2 2008
Brazilian Journal of Chemical Engineering
Associação Brasileira de Engenharia Química (ABEQ)
instacron:ABEQ

Vapor-liquid equilibrium calculations require global minimization of deviations in pressure and gas phase compositions. In this work, two versions of a stochastic global optimization technique, the genetic algorithm, the freeware MyGA program, and th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a7543b478b96ad026116f74334c087a
https://doi.org/10.1590/s0104-66322008000200018

Nickel-Vacancy Complexes in Diamond: An Ab-Initio Investigation

Autor: João F. Justo, R. Larico, Wanda V. M. Machado, Lucy V. C. Assali

Publikováno v: Materials Science Forum. :1043-1046

The electronic and structural properties of nickel-vacancy complexes in diamond were investigated by a total energy ab initio methodology. These results are discussed in the context of the electrically active centers, commonly found in synthetic diam

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::51a97e26d30f7a8d81c452de1531e3b2
https://doi.org/10.4028/www.scientific.net/msf.483-485.1043

An ab initio investigation on nickel impurities in diamond

Autor: Lucy V. C. Assali, R. Larico, João F. Justo, Wanda V. M. Machado

Publikováno v: Physica B: Condensed Matter. :84-88

We carried out a theoretical investigation on the electronic and structural properties of substitutional and interstitial nickel impurities in diamond. The atomic structures, symmetries, acceptor and donor transition energies, and formation energies

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::02c806efab5fe77c4ad141f622033db8
https://doi.org/10.1016/j.physb.2003.09.010

A theoretical model for the nickel-related defect centers in diamond

Autor: João F. Justo, R. Larico, Lucy V. C. Assali, Wanda V. M. Machado

Publikováno v: Diamond and Related Materials. 14:380-382

We carried out a theoretical investigation on the properties of nickel-related active centers found in synthetic diamond. The atomic configurations, symmetries, and energetics of isolated nickel and nickel–boron pairs were computed using a total en

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7d0674f58d8ea064a8dffe9c6e924057
https://doi.org/10.1016/j.diamond.2004.10.007

Iron in magnesium oxide at high pressures: a first principles theoretical investigation

Autor: João F. Justo, Lucy V. C. Assali, R. Larico

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

An iron-related high-to-low spin transition in ferropericlase, (MgFe)O, has been identified at high pressures. Since this is one of the major minerals of Earth's lower mantle, and the respective transition occurs at mantle pressure and temperature co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f40fe6f52142a9d0eb32ae46facb8d9