A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS

With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface....

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Autores principales:	CAMARADA,M. B, GIMENE,M.C, SCHMICKLER,W, DEL VALLE,M. A
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2012
Materias:	kinetic Monte Carlo conducting polymers thiophene electro-polymerization
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000300015
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spelling	oai:scielo:S0717-970720120003000152019-02-19A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESSCAMARADA,M. BGIMENE,M.CSCHMICKLER,WDEL VALLE,M. A kinetic Monte Carlo conducting polymers thiophene electro-polymerization With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. This paper describes all simulation details, reports the first computational results and contrasts them with previously published electro-polymerization evidence. The results agree well with experimental studies and demonstrate how computational simulations can help to understand the electrochemical process of conducting polymers formation.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.57 n.3 20122012-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000300015en10.4067/S0717-97072012000300015
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	kinetic Monte Carlo conducting polymers thiophene electro-polymerization
spellingShingle	kinetic Monte Carlo conducting polymers thiophene electro-polymerization CAMARADA,M. B GIMENE,M.C SCHMICKLER,W DEL VALLE,M. A A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS
description	With the aim of understanding the nucleation and growth mechanism of thiophene, a new computational simulation method based on a kinetic Monte Carlo algorithm was designed. It reproduces key processes such as diffusion, oligomerization, and the precipitation of oligomers onto the electrode surface. This paper describes all simulation details, reports the first computational results and contrasts them with previously published electro-polymerization evidence. The results agree well with experimental studies and demonstrate how computational simulations can help to understand the electrochemical process of conducting polymers formation.
author	CAMARADA,M. B GIMENE,M.C SCHMICKLER,W DEL VALLE,M. A
author_facet	CAMARADA,M. B GIMENE,M.C SCHMICKLER,W DEL VALLE,M. A
author_sort	CAMARADA,M. B
title	A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS
title_short	A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS
title_full	A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS
title_fullStr	A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS
title_full_unstemmed	A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS
title_sort	first approximation to simulate the electro-polymerization process
publisher	Sociedad Chilena de Química
publishDate	2012
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000300015
work_keys_str_mv	AT camaradamb afirstapproximationtosimulatetheelectropolymerizationprocess AT gimenemc afirstapproximationtosimulatetheelectropolymerizationprocess AT schmicklerw afirstapproximationtosimulatetheelectropolymerizationprocess AT delvallema afirstapproximationtosimulatetheelectropolymerizationprocess AT camaradamb firstapproximationtosimulatetheelectropolymerizationprocess AT gimenemc firstapproximationtosimulatetheelectropolymerizationprocess AT schmicklerw firstapproximationtosimulatetheelectropolymerizationprocess AT delvallema firstapproximationtosimulatetheelectropolymerizationprocess
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A FIRST APPROXIMATION TO SIMULATE THE ELECTRO-POLYMERIZATION PROCESS

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