{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T08:25:57Z","timestamp":1788337557688,"version":"build-2803163510"},"reference-count":36,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T00:00:00Z","timestamp":1788307200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Research Project of Shaanxi Coal and Chemical Industry Group","award":["2022SMHKJ-A-J-05-04"],"award-info":[{"award-number":["2022SMHKJ-A-J-05-04"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Graphene and graphene oxide (GO) are promising nanofillers for improving thermal transport in cementitious materials, but their performance is strongly affected by interactions with calcium silicate hydrate (C-S-H). Understanding how these fillers retain or lose their heat-transport capability after incorporation into the cement hydrate matrix is therefore important for rational nanocomposite design. Reverse non-equilibrium molecular dynamics simulations were conducted to compare isolated graphene\/GO sheets with the corresponding sheets embedded in C-S-H. The extrapolated thermal conductivity of pristine graphene decreased from 1854.6 to 1264.2 W\/(m\u00b7K) after embedding, giving a retention ratio of 0.68. Increasing the oxidation degree reduced the intrinsic conductivity of GO through defect-induced phonon scattering, while the additional reduction caused by C-S-H progressively weakened. At an oxidation degree of 20%, GO retained more than 90% of its isolated-sheet conductivity. Atomic heat-flux analysis showed that C-S-H markedly broadened the transport-direction distribution of graphene but produced only limited additional disturbance in GO. Interfacial binding energy increased with oxidation degree, and radial distribution function analysis identified short-range Ca-O coordination and hydrogen bonding at the GO\/C-S-H interface. Phonon density of states analysis further revealed pronounced substrate-induced phonon softening in graphene, whereas the vibrational spectrum of GO remained comparatively stable. These results clarify the trade-off between intrinsic conductivity and matrix-induced thermal stability in graphene-based cementitious nanocomposites.<\/jats:p>","DOI":"10.3390\/nano16171105","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T07:53:11Z","timestamp":1788335591000},"page":"1105","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Interfacial Thermal Transport and Phonon Scattering of Graphene and Graphene Oxide Embedded in Calcium Silicate Hydrate: A Molecular Dynamics Study"],"prefix":"10.3390","volume":"16","author":[{"given":"Tong","family":"Chen","sequence":"first","affiliation":[{"name":"Shaanxi Coal Industry Fengjing New Energy Technology Co., Ltd., Xi\u2019an 710300, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"given":"Dan","family":"Chen","sequence":"additional","affiliation":[{"name":"Shaanxi Coal Industry Fengjing New Energy Technology Co., Ltd., Xi\u2019an 710300, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"supervision","vocabulary":"credit"}]},{"given":"Cheng","family":"Gong","sequence":"additional","affiliation":[{"name":"Shaanxi Coal Industry Fengjing New Energy Technology Co., Ltd., Xi\u2019an 710300, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"supervision","vocabulary":"credit"}]},{"given":"Yongzhe","family":"Zhao","sequence":"additional","affiliation":[{"name":"CCTEG Xi\u2019an Geothermal Energy Development Co., Ltd., Xi\u2019an 712100, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"}]},{"given":"Yongliang","family":"Han","sequence":"additional","affiliation":[{"name":"CCTEG Xi\u2019an Geothermal Energy Development Co., Ltd., Xi\u2019an 712100, China"},{"name":"CCTEG Xi\u2019an Research Institute (Group) Co., Ltd., Xi\u2019an 710077, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"given":"Yijie","family":"Wang","sequence":"additional","affiliation":[{"name":"CCTEG Xi\u2019an Geothermal Energy Development Co., Ltd., Xi\u2019an 712100, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"supervision","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1016\/j.cemconres.2015.03.006","article-title":"Microstructure and mechanical properties of carbon nanotube reinforced cementitious composites developed using a novel dispersion technique","volume":"73","author":"Parveen","year":"2015","journal-title":"Cem. 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