Tulio Honorio

Code & Data

Atomic structures, force-field inputs, datasets and benchmarks from my work, free to reuse. Please cite the associated papers.

Dataset

Cement_Molecular

Atomic structures and force fields for molecular simulations of cement phases, including AFt/AFm phases (ettringite, metaettringite, Friedel's salt) and crystalline ASR products.

LAMMPSClayFFatomic structures

Cite

  1. Molecular simulation of the structure and elastic properties of ettringite and monosulfoaluminate Honorio, T.; Guerra, P.**; Bourdot, A. Cement and Concrete Research 135, 106126 (2020) doi:10.1016/j.cemconres.2020.106126
  2. Thermal conductivity of ettringite, heat capacity and thermal expansion of ettringite and metaettringite: effects of the relative humidity and temperature Honorio, T. Cement and Concrete Research 159, 106865 (2022) doi:10.1016/j.cemconres.2022.106865
  3. Friedel's salt: temperature dependence of thermoelastic properties Honorio, T.; Carasek, H.; Cascudo, O. Cement and Concrete Research 160 106904 (2022) doi:10.1016/j.cemconres.2022.106904
  4. Crystalline ASR products: review of mineral candidates and molecular simulations of their atomic structures, thermodynamic data and thermoelastic properties Honorio, T.; Razki, S.*; Dias Reis, E.#; Charpentier, T.; Loukili, I.***; Bourdot, A.; Benboudjema, F. Cement and Concrete Research 208, 108326 (2026) Open access doi:10.1016/j.cemconres.2026.108326
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Dataset

Concrete Data Initiative (CDI)

Open datasets on cement-based materials, including elastic properties of OPC pastes and thermo-mechanical properties of water confined in C-S-H.

datasetC-S-Hmicromechanics

Cite

  1. Heat capacity, compressibility and thermal expansion of liquid water confined in C-S-H Honorio, T.; Masara, F.*; Benboudjema, F. Cement 6, 100015 (2021) Open access doi:10.1016/j.cement.2021.100015
  2. Machine Learning and Micromechanics as Allies to Correlate Composition-Property in Cement-Based Materials Honorio, T.; Ait Hamadouche, S**; Fau, A. Journal of Theoretical, Computational and Applied Mechanics (2023) Open access doi:10.46298/jtcam.9830
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Code

benchmeso

Benchmark of mesoscale modelling of concrete, associated with RILEM TC 287-CCS on early-age and long-term crack width analysis in RC structures.

benchmarkmesoscaleRILEM

Cite

  1. Recommendations of RILEM TC 287-CCS: Thermo-chemo-mechanical modelling of massive concrete structures towards cracking risk assessment Azenha, M.; Kanavaris, F.; Schlicke, D.; Jędrzejewska, A.; Benboudjema, F.; Honorio, T.; Šmilauer, V.; Serra, C.; Forth, J.; Riding, K.; Khada, B.; Sousa, C.; Briffaut, M.; Lacarrière, L.; Koendeers, E.; Kanstad, T.; Klausen, A.; Torrenti, J.M.; Fairbairn, E.M.R. Materials and Structures 54 (135) (2021) doi:10.1617/s11527-021-01732-8
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Code

namm-subdiffusion-analysis

Python codes to analyse LAMMPS trajectories of water and Na⁺ in Na-montmorillonite interlayers. They fit the mean squared displacement with a two-crossover subdiffusion model and compute van Hove functions, intermediate scattering functions, non-Gaussian parameters, residence times, time-averaged MSD and ergodicity breaking, and jump and waiting-time statistics. Includes synthetic test trajectories.

PythonLAMMPSanomalous diffusionclays

Cite

  1. Anomalous diffusion of water and ions in swelling clays Honorio, T. The Journal of Physical Chemistry C (2026) doi:10.1021/acs.jpcc.6c05692
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