Topic outline

• General

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• Generally useful literature

  Not available

• Lecture 1 - General Intro - 2025-02-13
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    NE-M1-PRI12ENP_lecture-1-intro-2025 File
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    Clays_in_geological_disposal_systems File
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    Report on alternative technologies for nuclear waste disposal (FR) File

• Lecture 2 - Intro Stat Mech - 2025-02-18
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    NE-M1-PRI12ENP_lecture-2-2025-intro-stat File
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    Stat-Mech-MD-MC-basics (ch-8-10-scan) File
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    Basics of interatomic interactions (ch-3-5-scan) File
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    physical-MAC-address-WiFi File
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    phys_MAC_address.jpg File

• Lecture 3 - Simulations of water and aqueous systems 2025-02-20
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    NE-M1-PRI12ENP_lecture-3-2025-H2O File
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    finney-philostransb-2004.pdf File
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    guillot-jml-2002.pdf File
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    kalinichev-rmg-2001.pdf File

• Lecture 4 - Simulations of inorganic materials and interfaces 2025-02-27 - 2025-03-06
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    NE-M1-PRI12ENP_lecture-4-2025-inorg_surf File
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    Atomistic simulations of clays with ClayFF / a review File

• Lecture 5 - Anatomy of a research paper 2025-03-06
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    M1-NE-PRI12ENP_lecture-5-anatomy_res_paper-2025 File
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    montavon-est-2006.pdf File
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    churakov-jpcc-2011.pdf File
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    Advances in Clayff Molecular Simulations File

• Lecture 6 - Natural Organic Matter (NOM) - 2025-03-31
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    NE-M1-PRI12ENP_lecture-6-2025-organic File

• Lecture 7 - Simulations of Cement Materials

  Not available

• Lecture 8 - Advanced simulation techniques
  • 

    NE-M1-PRI12ENP_lecture-8-2025-advanced File

• Exercises
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    NE-M1-PRI12ENP-exercises-2025 File
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    Charte_SSI_version_anglaise.pdf File
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    Charte-CNRS-Avril-2014.pdf File
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    MS-tutorials illustration File
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    useful link to the theory of setting up geom. optimization and MD simulation URL
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    structures Folder
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    Best-practices-for-foundations-in-molecular-simulations File
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    CLAYFF force filed files Folder

• papers to select for the final project
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    1 - adsorption of uranium oxide Folder
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    2 - Cs on clays Folder
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    3 - Na on clays Folder
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    4 - Sr on clays Folder
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    5 - other cations in clays Folder
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    6 - ion diffusion in clays Folder
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    7 - quartz surface Folder
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    8 - titanium oxide surface Folder
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    9 - other mineral surfaces Folder
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    10 - hydrated ions in cement materials Folder
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    11 - ions interaction with natural organic matter Folder
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    12 - organics in clays Folder
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    13 - metal surfaces and corrosion Folder
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    14 - Thorium oxide Folder
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    15 - corrosion-II Folder
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    16 - graphite-I Folder
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    17 - graphite-II Folder
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    18-bio-applications Folder
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    19-graphene-I Folder
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    20-graphene-II Folder
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    21-activated_carbon Folder
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    22- clay nanotubes Folder
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    23- bio applications II Folder
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    24-At-211 Folder
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    25-cement-simulations-review Folder
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    26-radionuclides_on_hydrated_cement Folder