The initial stages of cement hydration at the molecular level

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{
  "revision": 7, 
  "id": "2107", 
  "created": "2024-03-06T14:04:43.192021+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:sj-db", 
    "status": "published", 
    "title": "The initial stages of cement hydration at the molecular level", 
    "mcid": "2024.45", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Initial structure: Atomic coordinates of the initial models of C2S and C3S at 0ns.\r\nStructures at 40ns: Atomic coordinates of the near-surface region for C2S and C3S at 40ns.", 
        "key": "Molecular dynamics trajectories.rar", 
        "size": 524965, 
        "checksum": "md5:b07829020784ea179340cfa86504b382"
      }, 
      {
        "description": "A description of the Molecular dynamics trajectories.rar.", 
        "key": "README.txt", 
        "size": 348, 
        "checksum": "md5:273ec1d0eace26b3e528779f0e3fa8c5"
      }
    ], 
    "owner": 1292, 
    "_oai": {
      "id": "oai:materialscloud.org:2107"
    }, 
    "keywords": [
      "Cement hydration", 
      "molecular dynamics simulation", 
      "ReaxFF reactive force field"
    ], 
    "conceptrecid": "2106", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "https://doi.org/10.1038/s41467-024-46962-w", 
        "citation": "Xinhang Xu, Chongchong Qi, Xabier M. Aretxabaleta, Chundi Ma, Dino Spagnoli, Hegoi Manzano. Nature Communications. (Accepted)"
      }
    ], 
    "publication_date": "Mar 11, 2024, 11:34:12", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2107", 
    "description": "Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally friendly cement and consequently the reduction of carbon emissions in the cement industry. Here, we use molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C\u2083S) and dicalcium silicate (C\u2082S) up to 40 ns. Our simulations provide theoretical support for the rapid initial hydration of C\u2083S compared to C\u2082S at the molecular level. The dissolution pathways of calcium ions in C\u2083S and C\u2082S are revealed, showing that, two dissolution processes are required for the complete dissolution of calcium ions in C\u2083S. Our findings promote the understanding of the calcium dissolution stage and serve as a valuable reference for the investigation of the initial cement hydration.", 
    "version": 1, 
    "contributors": [
      {
        "email": "x578817460@163.com", 
        "affiliations": [
          "School of Resources and Safety Engineering, Central South University, Changsha 410083, China"
        ], 
        "familyname": "Xu", 
        "givennames": "Xinhang"
      }, 
      {
        "email": "chongchong.qi@csu.edu.cn", 
        "affiliations": [
          "School of Resources and Safety Engineering, Central South University, Changsha 410083, China", 
          "School of Molecular Sciences, University of Western Australia, Perth, 6009, Australia", 
          "School of Metallurgy and Environment, Central South University, Changsha 410083, China"
        ], 
        "familyname": "Qi", 
        "givennames": "Chongchong"
      }, 
      {
        "email": "xabier.mendez@ehu.eus", 
        "affiliations": [
          "Department of Physics, Faculty of Science and Technology, University of the Basque Country UPV/EHU, Barrio Sarriena s/n, 48940 Leioa, Bizkaia, Spain"
        ], 
        "familyname": "Aretxabaleta", 
        "givennames": "Xabier M."
      }, 
      {
        "email": "machundi456@csu.edu.com", 
        "affiliations": [
          "School of Resources and Safety Engineering, Central South University, Changsha 410083, China"
        ], 
        "familyname": "Ma", 
        "givennames": "Chundi"
      }, 
      {
        "email": "dino.spagnoli@uwa.edu.au", 
        "affiliations": [
          "School of Molecular Sciences, University of Western Australia, Perth, 6009, Australia"
        ], 
        "familyname": "Spagnoli", 
        "givennames": "Dino"
      }, 
      {
        "email": "hegoi.manzano@ehu.eus", 
        "affiliations": [
          "Department of Physics, Faculty of Science and Technology, University of the Basque Country UPV/EHU, Barrio Sarriena s/n, 48940 Leioa, Bizkaia, Spain"
        ], 
        "familyname": "Manzano", 
        "givennames": "Hegoi"
      }
    ], 
    "edited_by": 1292
  }, 
  "updated": "2024-03-27T02:02:22.573142+00:00"
}