Graphene Oxide-Enhanced Nucleation and Growth of Calcium-Silicate-Hydrate Gel at Nanoscale: A Molecular Dynamics Study

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Langmuir Pub Date : 2024-11-07 DOI:10.1021/acs.langmuir.4c02686

Luyao Duan, Junfei Zhang, Guowei Ma, Zhu Pan

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Abstract

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.

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氧化石墨烯在纳米尺度上增强了硅酸钙-水合物凝胶的成核和生长：分子动力学研究

氧化石墨烯（GO）通过优化水合硅酸钙（C-S-H）的微观结构来提高水泥基材料的性能。然而，GO 在纳米尺度上对 C-S-H 凝胶的成核和生长的影响尚未得到研究。本研究通过纳米尺度的分子动力学模拟研究了这一机制。结果表明，在反应过程中，GO 能降低氧化硅四面体聚合反应过程中的活化能，并能增加聚合物 Q3 和 Q4 的含量。研究了带有环氧基（-O-）、羟基（-OH）和羧基（-COOH）的 GO 对单体的径向分布函数（RDF）、均方位移（MSD）和原子空间分布的影响。结果表明，GO-OH 表现出优异的性能，桥接氧原子数最多（约 0.6），Q0 单体含量最低（仅 26.8%），RDF 最高（27.18），MSD 最高（钙和硅含量约为 20,000 Å2）。本文阐明了受 GO 影响的 C-S-H 成核和生长机制，从而开发出高性能水泥。

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).