Molecular dynamics of C–S–H production in graphene oxide environment
The process of calcium silicate hydrate (C–S–H) generation in graphene oxide (GO) nanoslits was investigated via molecular dynamics simulations using the structural polymerization reaction of silica chains in the synthesis of silica gels. The structural evolution of C–S–H, radial distribution functi...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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De Gruyter
2022-03-01
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| Series: | Reviews on Advanced Materials Science |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/rams-2022-0007 |
| _version_ | 1828383189928771584 |
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| author | Kai Guo Miaohong He Wenhao Pan Jinguo Wu |
| author_facet | Kai Guo Miaohong He Wenhao Pan Jinguo Wu |
| author_sort | Kai Guo |
| collection | DOAJ |
| description | The process of calcium silicate hydrate (C–S–H) generation in graphene oxide (GO) nanoslits was investigated via molecular dynamics simulations using the structural polymerization reaction of silica chains in the synthesis of silica gels. The structural evolution of C–S–H, radial distribution functions, chemical components, and distribution of Q
n units in the system were analyzed to investigate the influence of GO on the early growth mechanism of C–S–H and compare the structural differences of C–S–H in the presence and absence of GO. The results showed that the proportion of silicon atoms bonded to bridge-site oxygen atoms in the C–S–H structure increased in the presence of oxygen-containing graphene groups. Ion adsorption in the GO surface layer led to an increase in the degree of polymerization of C–S–H. The nucleation and templating effects of GO were confirmed, revealing the intrinsic mechanism for the formation of GO-modified reinforced cementitious materials. |
| first_indexed | 2024-12-10T04:45:35Z |
| format | Article |
| id | doaj.art-8b30233492424fd690bc14afc42a60f1 |
| institution | Directory Open Access Journal |
| issn | 1605-8127 |
| language | English |
| last_indexed | 2024-12-10T04:45:35Z |
| publishDate | 2022-03-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Reviews on Advanced Materials Science |
| spelling | doaj.art-8b30233492424fd690bc14afc42a60f12022-12-22T02:01:46ZengDe GruyterReviews on Advanced Materials Science1605-81272022-03-016119010110.1515/rams-2022-0007Molecular dynamics of C–S–H production in graphene oxide environmentKai Guo0Miaohong He1Wenhao Pan2Jinguo Wu3School of Civil Engineering, Shenyang Jianzhu University, Shenyang 110168, ChinaSchool of Civil Engineering, Shenyang Jianzhu University, Shenyang 110168, ChinaSchool of Materials Science and Engineering, Shenyang Jianzhu University, Shenyang 110168, ChinaSchool of Civil Engineering, Shenyang Jianzhu University, Shenyang 110168, ChinaThe process of calcium silicate hydrate (C–S–H) generation in graphene oxide (GO) nanoslits was investigated via molecular dynamics simulations using the structural polymerization reaction of silica chains in the synthesis of silica gels. The structural evolution of C–S–H, radial distribution functions, chemical components, and distribution of Q n units in the system were analyzed to investigate the influence of GO on the early growth mechanism of C–S–H and compare the structural differences of C–S–H in the presence and absence of GO. The results showed that the proportion of silicon atoms bonded to bridge-site oxygen atoms in the C–S–H structure increased in the presence of oxygen-containing graphene groups. Ion adsorption in the GO surface layer led to an increase in the degree of polymerization of C–S–H. The nucleation and templating effects of GO were confirmed, revealing the intrinsic mechanism for the formation of GO-modified reinforced cementitious materials.https://doi.org/10.1515/rams-2022-0007molecular dynamicscalcium silicate hydrategraphene oxidepolymerization reaction |
| spellingShingle | Kai Guo Miaohong He Wenhao Pan Jinguo Wu Molecular dynamics of C–S–H production in graphene oxide environment Reviews on Advanced Materials Science molecular dynamics calcium silicate hydrate graphene oxide polymerization reaction |
| title | Molecular dynamics of C–S–H production in graphene oxide environment |
| title_full | Molecular dynamics of C–S–H production in graphene oxide environment |
| title_fullStr | Molecular dynamics of C–S–H production in graphene oxide environment |
| title_full_unstemmed | Molecular dynamics of C–S–H production in graphene oxide environment |
| title_short | Molecular dynamics of C–S–H production in graphene oxide environment |
| title_sort | molecular dynamics of c s h production in graphene oxide environment |
| topic | molecular dynamics calcium silicate hydrate graphene oxide polymerization reaction |
| url | https://doi.org/10.1515/rams-2022-0007 |
| work_keys_str_mv | AT kaiguo moleculardynamicsofcshproductioningrapheneoxideenvironment AT miaohonghe moleculardynamicsofcshproductioningrapheneoxideenvironment AT wenhaopan moleculardynamicsofcshproductioningrapheneoxideenvironment AT jinguowu moleculardynamicsofcshproductioningrapheneoxideenvironment |