Publications (93) HEGOI MANZANO MORO publications

2024

  1. A kinetic Monte Carlo study of the C3S dissolution mechanism

    Cement and Concrete Research, Vol. 180

  2. Elucidating the Synergistic Effects of Temperature Rise Inhibitor at the Water Tricalcium Silicate Interface

    Journal of Physical Chemistry C, Vol. 128, Núm. 16, pp. 6800-6812

  3. Mineral dissolution mechanism of alite polymorphs from ReaxFF molecular dynamics and 29Si NMR investigations

    Applied Surface Science, Vol. 655

  4. The initial stages of cement hydration at the molecular level

    Nature Communications, Vol. 15, Núm. 1

  5. Unlocking cementitious performance: nano-lubrication via polycarboxylate superplasticizers

    Journal of the American Ceramic Society, Vol. 107, Núm. 5, pp. 3055-3067

2023

  1. Adsorption and migration of Cs and Na ions in geopolymers and zeolites

    Materials Today Communications, Vol. 36

  2. MgO‐based cements – Current status and opportunities

    RILEM Technical Letters, Vol. 8, pp. 65-78

  3. Molecular-Level Insight into Charge Carrier Transport and Speciation in Solid Polymer Electrolytes by Chemically Tuning Both Polymer and Lithium Salt

    Journal of Physical Chemistry C, Vol. 127, Núm. 4, pp. 1955-1964

  4. Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations

    Nature Communications, Vol. 14, Núm. 1

  5. Multiscale deterioration of recycled aggregate gel network via solar irradiation: Reaction molecular dynamics and experiments

    Journal of Cleaner Production, Vol. 426

  6. Synergistic theoretical and experimental study on the ion dynamics of bis(trifluoromethanesulfonyl)imide-based alkali metal salts for solid polymer electrolytes

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 36, pp. 25038-25054

  7. ænet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training

    The Journal of chemical physics, Vol. 158, Núm. 16

2022

  1. A comprehensive review of C-S-H empirical and computational models, their applications, and practical aspects

    Cement and Concrete Research, Vol. 156

  2. A potential C-S-H nucleation mechanism: atomistic simulations of the portlandite to C-S-H transformation

    Cement and Concrete Research, Vol. 162

  3. Anion π-πStacking for Improved Lithium Transport in Polymer Electrolytes

    Journal of the American Chemical Society, Vol. 144, Núm. 22, pp. 9806-9816

  4. Exploring Mechanisms of Hydration and Carbonation of MgO and Mg(OH)2in Reactive Magnesium Oxide-Based Cements

    Journal of Physical Chemistry C, Vol. 126, Núm. 14, pp. 6196-6206

  5. Nanoscale shear cohesion between cement hydrates: The role of water diffusivity under structural and electrostatic confinement

    Cement and Concrete Research, Vol. 154

  6. Special issue on Atomistic simulations applications in cement and related building materials

    Cement and Concrete Research

  7. Unveiling the Role of Tetrabutylammonium and Cesium Bulky Cations in Enhancing Na-O2 Battery Performance

    Advanced Energy Materials, Vol. 12, Núm. 2

2021

  1. A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale

    Cement and Concrete Research, Vol. 142