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Doctoral Thesis
DOI
10.11606/T.54.1987.tde-26052014-110610
Document
Author
Full name
Marco Antonio Alves da Silva
Institute/School/College
Knowledge Area
Date of Defense
Published
São Carlos, 1987
Supervisor
Committee
Mokross, Bernhard Joachim (President)
Alcaraz, Francisco Castilho
Alfonso, Nestor Felipe Caticha
Caliri, Antonio
Onody, Roberto Nicolau
Title in Portuguese
Simulação Monte Carlo e estudos analíticos em processos de solidificação
Keywords in Portuguese
Simulação Monte Carlo
Transição de Fase
Abstract in Portuguese
A função partição do modelo SOS é analisada, mostrando heuristicamente que acima da transição de rugosidade, TR, este modelo se torna essencialmente um problema unidimensional. Os resultados para a rugosidade superficial e calor específico são comparados com uma simulação Monte Carlo de uma rede mxm (m=20, 40, 80, 100). Um novo modelo SOS unidimensional é introduzido o qual mostra um bom acordo para regiões de altas e baixas temperaturas com o modelo SOS bidimensional. Foi dedicada atenção especial na estimativa da temperatura de transição pelo método Monte Carlo, a qual foi estabelecida como sendo TR= 0.80. Através de um aprimoramento no método Monte Carlo, aplicado a um sistema contendo 224 discos duros, obteve-se o loop de van der Waals, indicando assim, uma coexistência de fases para densidades entre 1.29 < τ < 1.36. Este resultado até então, só tinha sido obtido através da técnica dinâmica molecular para 870 discos
Title in English
Monte Carlo simulation and analytic studies of phase transition
Keywords in English
MonteCarlo smulation
Phase transition
Abstract in English
The partition function of the SOS model is analysed and it is shown heuristically that above the roughening transition temperature, TR, this model becomes essentially na one-dimensional problem. The results for the surface roughness and surface specific heat are compared with a Monte Carlo simulation of a mxm lattice (m= 20, 40, 80, 100). A new one-dimensional SOS model is introduced wich shows a good agreement with the ordinary two dimensional SOS model for low and high temperatures. Especial attention was paid for the Monte Carlo estimation of the roughening transition temperature which was stablished as being TR= 0.80. Through na improvement in the choice of the most representative configurations in the Monte Carlo procedure, applied to a system containing 224 hard disks, it was possible to obtain the van der Waals-type loop curve, showing then, a fase coexistence in a density range 1.29 < τ < 1.36. This result has so far only been obtained by molecular dynamic procedure for 870 disks
 
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Publishing Date
2014-05-27
 
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