ArticleJournal of molecular modeling2026
First-principles study on the interaction between Gr/GO and C-S-H gel units.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
2 authors.
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Abstract
contextBased on density functional theory (DFT), this study investigated the interfacial interactions between pristine graphene (Gr), Gr with single-vacancy (SV), double-vacancy (DV), and Stone-Wales (SW) defects, as well as graphene oxide (GO) modified with different oxygen-containing functional groups, and representative units of calcium silicate hydrate (C-S-H) gel. The results show that the adsorption strength of Si(OH)
methodsDensity functional theory (DFT) calculations were carried out using the CASTEP module in Materials Studio software. The GGA-PBE functional, ultrasoft pseudopotential, DFT-D dispersion correction, and Monkhorst-Pack k-point sampling were used for geometry optimization and energy calculations. Adsorption energy, formation energy, and charge density difference were calculated to evaluate the interaction between Gr/GO and C-S-H gel units.
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