• JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
  • JoomlaWorks Simple Image Rotator
 
  Bookmark and Share
 
 
Master's Dissertation
DOI
https://doi.org/10.11606/D.43.2003.tde-03062021-170854
Document
Author
Full name
Carlos Eduardo Fiore dos Santos
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 2003
Supervisor
Committee
Carneiro, Carlos Eugenio Imbassahy (President)
Henriques, Vera Bohomoletz
Plascak, Joao Antonio
Title in Portuguese
Simulações numéricas de modelos de monocamadas de Langmuir
Keywords in Portuguese
MÉTODO DE MONTE CARLO
MUDANÇA DE FASE
Abstract in Portuguese
Estudamos monocamadas de Langmuir formadas por moléculas quirais através de um mapeamento de uma versão simplificada deste sistema em um modelo de spins (modelo de Blume-Emery-Griffiths). Determinamos os principais diagramas de fase no caso em que forças moleculares favorecem as interações entre enantiômeros de mesmo tipo (interações homoquirais). Em particular, determinamos os diagramas de fase no plano dos potenciais químicos e no plano da pressão de superfície versus concentração. Este estudo foi feito através de simulações de Monte Carlo utilizando-se um algoritmo de cluster que elimina a metaestabilidade e permite uma localização precisa das linhas de transições de fase. Com os dados da simulações calculamos a pressão de superfície utilizando dois métodos: o de integração numérica eo o de Sauerwein e Oliveira
Title in English
Numerical simulations of Langmuir monolayer models
Keywords in English
MONTE CARLO METHOD
PHASE CHANGE
Abstract in English
We have studied Langmuit monolayers made of chiral molecules by mapping a simplified version this system onto the Blume-Emery-Griffiths model. We have obtained the main phase diagrams in the case where the molecular forces favour interactions between enantiomers of same type (homochiral interactions). In particular, we have determined the phase diagrams in the chemical potencials plane and in the surface pressure versus concentration plane. This study was carried out by performing Monte Carlo siulations using an cluster algorithm that eliminates metaestability and permit us a precise localization of phase transition lines. The data obtained from numerical simulations were used to calculate surface pressure with two different techniques: numetical integration and the Sauerwein-Oliveira Method.
 
WARNING - Viewing this document is conditioned on your acceptance of the following terms of use:
This document is only for private use for research and teaching activities. Reproduction for commercial use is forbidden. This rights cover the whole data about this document as well as its contents. Any uses or copies of this document in whole or in part must include the author's name.
2003FioreDosSantos.pdf (56.59 Mbytes)
Publishing Date
2021-06-03
 
WARNING: Learn what derived works are clicking here.
All rights of the thesis/dissertation are from the authors
CeTI-SC/STI
Digital Library of Theses and Dissertations of USP. Copyright © 2001-2024. All rights reserved.