TY - JOUR
T1 - Graphene oxide-enhanced nucleation and growth of calcium-silicate-hydrate gel at nanoscale
T2 - a molecular dynamics study
AU - Duan, Luyao
AU - Zhang, Junfei
AU - Ma, Guowei
AU - Pan, Zhu
PY - 2024/11
Y1 - 2024/11
N2 - Graphene oxide (GO) enhances the performance of cement-based materials by optimizing the microstructure of calcium-silicate-hydrate (C-S-H). However, the influence of GO on the nucleation and growth of C-S-H gel at nanoscale is unexplored. This study investigates this mechanism by molecular dynamics simulation at nano scale. Results show that GO can reduce the activation energy during the polymerization reaction of silicon oxide tetrahedra during the reaction process, and can increase the content of polymer Q3 and Q4. The influence of GO with epoxy (-O−), hydroxyl (−OH) and carboxyl (−COOH) groups on the radial distribution function (RDF), mean square displacement (MSD), and atomic spatial distribution of monomers are studied. Results show that GO-OH exhibits excellent performance, with the highest number of bridging oxygen atoms (about 0.6), the lowest Q0 monomer content (just 26.8%), the highest RDF (27.18), and the highest MSD (calcium and silicon content around 20,000 Å2). This paper elucidates the nucleation and growth mechanism of C-S-H influenced by GO to develop high performance cement.
AB - Graphene oxide (GO) enhances the performance of cement-based materials by optimizing the microstructure of calcium-silicate-hydrate (C-S-H). However, the influence of GO on the nucleation and growth of C-S-H gel at nanoscale is unexplored. This study investigates this mechanism by molecular dynamics simulation at nano scale. Results show that GO can reduce the activation energy during the polymerization reaction of silicon oxide tetrahedra during the reaction process, and can increase the content of polymer Q3 and Q4. The influence of GO with epoxy (-O−), hydroxyl (−OH) and carboxyl (−COOH) groups on the radial distribution function (RDF), mean square displacement (MSD), and atomic spatial distribution of monomers are studied. Results show that GO-OH exhibits excellent performance, with the highest number of bridging oxygen atoms (about 0.6), the lowest Q0 monomer content (just 26.8%), the highest RDF (27.18), and the highest MSD (calcium and silicon content around 20,000 Å2). This paper elucidates the nucleation and growth mechanism of C-S-H influenced by GO to develop high performance cement.
UR - http://www.scopus.com/inward/record.url?scp=85208706159&partnerID=8YFLogxK
UR - https://go.openathens.net/redirector/westernsydney.edu.au?url=https://doi.org/10.1021/acs.langmuir.4c02686
U2 - 10.1021/acs.langmuir.4c02686
DO - 10.1021/acs.langmuir.4c02686
M3 - Article
C2 - 39508733
AN - SCOPUS:85208706159
SN - 0743-7463
VL - 40
SP - 24330
EP - 24337
JO - Langmuir
JF - Langmuir
IS - 46
ER -