THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000700856 |
Resumo: | Determining the morphological distribution of hydrogen atoms in calcium silicate hydrate phase (C-S-H) is of great concern but challenging. In this work, based on the stoichiometric composition of (CaO)1.7(SiO2)(H2O)1.8, a series of amorphous Ca1.7Si(O)3.7-x(OH)2x(H2O)1.8-x models are constructed using Monte Carlo method, where x represents the molar number of dissociated H2O molecules (x∈0~1.8). A molecular dynamics simulation has been performed with the ClayFF force field. The analysis of Qn, radial distribution function (RDF), coordinate number (CN), mean chain length (MCL), mean square displacement (MSD), elastic modulus (M), and Young’s modulus (E) are used to explore the microstructure, hydrogen atom distribution and mechanical properties. The results demonstrate that the proportions of hydrogen atoms in Ca-OH, Si-OH, and H2O are about 26%~45%, 13%~22%, and 61%~33%, respectively. The calculated microstructure parameters and mechanical properties, especially for C-S-H models with x of 0.7~1.2, are in good agreement with those reported previously in theoretical and experimental works, indicative of the excellent rationality of our theoretical C-S-H models. The simulated results of this work provides a new strategy of constructing theoretical C-S-H model, which might be suitable for studying the doping behavior of metal oxides or metal salts in C-S-H. |
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THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATEcalcium silicate hydrate (C-S-H)morphological distributionmolecular dynamics simulationhydrogen atomsamorphousDetermining the morphological distribution of hydrogen atoms in calcium silicate hydrate phase (C-S-H) is of great concern but challenging. In this work, based on the stoichiometric composition of (CaO)1.7(SiO2)(H2O)1.8, a series of amorphous Ca1.7Si(O)3.7-x(OH)2x(H2O)1.8-x models are constructed using Monte Carlo method, where x represents the molar number of dissociated H2O molecules (x∈0~1.8). A molecular dynamics simulation has been performed with the ClayFF force field. The analysis of Qn, radial distribution function (RDF), coordinate number (CN), mean chain length (MCL), mean square displacement (MSD), elastic modulus (M), and Young’s modulus (E) are used to explore the microstructure, hydrogen atom distribution and mechanical properties. The results demonstrate that the proportions of hydrogen atoms in Ca-OH, Si-OH, and H2O are about 26%~45%, 13%~22%, and 61%~33%, respectively. The calculated microstructure parameters and mechanical properties, especially for C-S-H models with x of 0.7~1.2, are in good agreement with those reported previously in theoretical and experimental works, indicative of the excellent rationality of our theoretical C-S-H models. The simulated results of this work provides a new strategy of constructing theoretical C-S-H model, which might be suitable for studying the doping behavior of metal oxides or metal salts in C-S-H.Sociedade Brasileira de Química2020-07-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000700856Química Nova v.43 n.7 2020reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170569info:eu-repo/semantics/openAccessZhou,ChongsongLu,Lilineng2020-08-18T00:00:00Zoai:scielo:S0100-40422020000700856Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2020-08-18T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE |
title |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE |
spellingShingle |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE Zhou,Chongsong calcium silicate hydrate (C-S-H) morphological distribution molecular dynamics simulation hydrogen atoms amorphous |
title_short |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE |
title_full |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE |
title_fullStr |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE |
title_full_unstemmed |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE |
title_sort |
THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE |
author |
Zhou,Chongsong |
author_facet |
Zhou,Chongsong Lu,Lilin |
author_role |
author |
author2 |
Lu,Lilin |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Zhou,Chongsong Lu,Lilin |
dc.subject.por.fl_str_mv |
calcium silicate hydrate (C-S-H) morphological distribution molecular dynamics simulation hydrogen atoms amorphous |
topic |
calcium silicate hydrate (C-S-H) morphological distribution molecular dynamics simulation hydrogen atoms amorphous |
description |
Determining the morphological distribution of hydrogen atoms in calcium silicate hydrate phase (C-S-H) is of great concern but challenging. In this work, based on the stoichiometric composition of (CaO)1.7(SiO2)(H2O)1.8, a series of amorphous Ca1.7Si(O)3.7-x(OH)2x(H2O)1.8-x models are constructed using Monte Carlo method, where x represents the molar number of dissociated H2O molecules (x∈0~1.8). A molecular dynamics simulation has been performed with the ClayFF force field. The analysis of Qn, radial distribution function (RDF), coordinate number (CN), mean chain length (MCL), mean square displacement (MSD), elastic modulus (M), and Young’s modulus (E) are used to explore the microstructure, hydrogen atom distribution and mechanical properties. The results demonstrate that the proportions of hydrogen atoms in Ca-OH, Si-OH, and H2O are about 26%~45%, 13%~22%, and 61%~33%, respectively. The calculated microstructure parameters and mechanical properties, especially for C-S-H models with x of 0.7~1.2, are in good agreement with those reported previously in theoretical and experimental works, indicative of the excellent rationality of our theoretical C-S-H models. The simulated results of this work provides a new strategy of constructing theoretical C-S-H model, which might be suitable for studying the doping behavior of metal oxides or metal salts in C-S-H. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-07-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000700856 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000700856 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0100-4042.20170569 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.43 n.7 2020 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318120557346816 |