Publications
2024
Elucidating the Synergistic Effects of Temperature Rise Inhibitor at the Water Tricalcium Silicate Interface,J Huang, XM Aretxabaleta, Y Yan, Z Hu, H Manzano, J Liu, The Journal of Physical Chemistry C (2024)
The initial stages of cement hydration at the molecular level, X Xu, C Qi, XM Aretxabaleta, C Ma, D Spagnoli, H Manzano, Nature Communications 15 (1), (2024)
Mineral dissolution mechanism of alite polymorphs from ReaxFF molecular dynamics and 29Si NMR investigations, H Li, Q Wang, H Manzano, X Shen, (2024) Applied Surface Science, 159688
Unlocking cementitious performance: nano‐lubrication via polycarboxylate superplasticizers. Muhan Wang, Xiang Ji, Hegoi Manzano, Dongshuai Hou, Zongjin Li (2024). Journal of the American Ceramic Society.
2023
MgO-based cements–Current status and opportunities. Bernard, E., Nguyen, H., Kawashima, S., Lothenbach, B., Manzano, H., Provis, J., & Kinnunen, P. (2023). RILEM Technical Letters, 8, 65-78.
Multi-step nucleation pathway of CSH during cement hydration from atomistic simulations, XM Aretxabaleta, J López-Zorrilla, I Etxebarria, H Manzano, Nature Communications 14 (1), 7979, 2023
Multiscale deterioration of recycled aggregate gel network via solar irradiation: Reaction molecular dynamics and experiments, J Huang, W Li, Y Ma, M Jin, Z Li, H Manzano, J Liu, Journal of Cleaner Production, 139084, 2023
Synergistic theoretical and experimental study on the ion dynamics of bis (trifluoromethanesulfonyl) imide-based alkali metal salts for solid polymer electrolytes Brigette Althea Fortuin, Jon Otegi, Juan Miguel López Del Amo, Sergio Rodriguez Peña, Leire Meabe, Hegoi Manzano, María Martínez-Ibañez, Javier Carrasco Physical Chemistry Chemical Physics 25 (36), 25038-25054
Adsorption and migration of Cs and Na ions in geopolymers and zeolites, Eduardo Duque-Redondo, Kazuo Yamada, Enrico Masoero, Jorge Bañuelos Prieto and Hegoi Manzano, Materials Today Communications, (2023)
ænet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training, Jon López-Zorrilla, Xabier M Aretxabaleta, In Won Yeu, Iñigo Etxebarria, Hegoi Manzano, Nongnuch Artrith, The Journal of Chemical Physics 158 (16)
Molecular-Level Insight into Charge Carrier Transport and Speciation in Solid Polymer Electrolytes by Chemically Tuning Both Polymer and Lithium Salt, Brigette A Fortuin, Leire Meabe, Sergio Rodriguez Peña, Yan Zhang, Lixin Qiao, Julen Etxabe, Lorena Garcia, Hegoi Manzano, Michel Armand, María Martínez-Ibañez, Javier Carrasco, The Journal of Physical Chemistry C 127 (4), 1955-1964
2022
A potential CSH nucleation mechanism: atomistic simulations of the portlandite to CSH transformation XM Aretxabaleta, J López-Zorrilla, C Labbez, I Etxebarria, H Manzano Cement and Concrete Research 162, 106965
Anion π–π Stacking for Improved Lithium Transport in Polymer Electrolytes. Lixin Qiao, Sergio Rodriguez Peña, María Martínez-Ibañez, Alexander Santiago, Itziar Aldalur, Elias Lobato, Eduardo Sanchez-Diez, Yan Zhang, Hegoi Manzano, Haijin Zhu, Maria Forsyth, Michel Armand, Javier Carrasco, and Heng Zhang
Journal of the American Chemical Society 2022 144 (22), 9806-9816
A comprehensive review of CSH empirical and computational models, their applications, and practical aspects, E Duque-Redondo, PA Bonnaud, H Manzano, Cement and Concrete Research 156, 106784
Exploring Mechanisms of Hydration and Carbonation of MgO and Mg(OH)2 in Reactive Magnesium Oxide-Based Cements, MG Gardeh, AA Kistanov, H Nguyen, H Manzano, W Cao, P Kinnunen, The Journal of Physical Chemistry C, 126 (14), 6196–6206
Nanoscale shear cohesion between cement hydrates: The role of water diffusivity under structural and electrostatic confinement, Eduardo Duque-Redondo, Enrico Masoero, Hegoi Manzano, Cement and Concrete Research 154, 106716
Unveiling the Role of Tetrabutylammonium and Cesium Bulky Cations in Enhancing Na-O-2 Battery Performance, Idoia Ruiz Larramendi, Inigo Lozano, Marina Enterria, Rosalia Cid, Maria Echeverria, Sergio Rodriguez Pena, Javier Carrasco, Hegoi Manzano, Garikoitz Beobide, Imanol Landa-Medrano, Teofilo Rojo, Nagore Ortiz-Vitoriano, ADVANCED ENERGY MATERIALS, 12 (2), 2102834
2021
Initial hydration process of calcium silicates in Portland cement: A comprehensive comparison from molecular dynamics simulations, C Qi, H Manzano, D Spagnoli, Q Chen, A Fourie, Cement and Concrete Research 149, 106576
Relationship between Atomic Structure, Composition, and Dielectric Constant in Zr–SiO2 Glasses, SA Sheikholeslam, J López-Zorrilla, H Manzano, S Pourtavakoli, A Ivanov, ACS omega 6 (43), 28561-28568
A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale, J Chen, P Martin, Z Xu, H Manzano, JS Dolado, G Ye, Cement and Concrete Research 142, 1063772021
New Kinetic Monte Carlo Model to Study the Dissolution of Quartz P Martin, JJ Gaitero, JS Dolado, H Manzano, ACS Earth and Space Chemistry 5 (3), 516-524
Microscopic mechanism of radionuclide Cs retention in Al containing CSH nanopores, E Duque-Redondo, K Yamada, JS Dolado, H Manzano, Computational Materials Science 190, 1103122021
Normal and anomalous self-healing mechanism of crystalline calcium silicate hydrates, R Dupuis, J Moon, Y Jeong, R Taylor, SH Kang, H Manzano, A Ayuela, Cement and Concrete Research 142, 1063562021
Cs retention and diffusion in CSH at different Ca/Si ratio, E Duque-Redondo, K Yamada, H Manzano, Cement and Concrete Research 140, 10629422021
Effect of Chloride and Sulfate in the Immobilization of Cs-137 in CSH Gel, E Duque-Redondo, K Yamada, H Manzano Journal of Advanced Concrete Technology 19 (1), 95-105
Taming the Photonic Behavior of Laser Dyes Through Specific and Dynamic Self‐Assembly onto Cellulose Nanocrystals, E Avellanal-Zaballa, J Bañuelos, H Manzano, JL Chiara, L Cerdán, Advanced Photonics Research 2 (2)
2020
KIMERA: A Kinetic Montecarlo Code for Mineral Dissolution, P Martin, JJ Gaitero, JS Dolado, H Manzano, Minerals 10 (9), 825
Trifluoromethyl-free anion for highly stable lithium metal polymer batteries, Lixin Qiao, Uxue Oteo, Yan Zhang, Sergio Rodriguez Peña, María Martínez-Ibañez, Alexander Santiago, Rosalía Cid, Leire Meabe, Hegoi Manzano, Javier Carrasco, Heng Zhang, Michel Armand, Energy Storage Materials, 2020, 32, 225-233
Insight into the Ionic Transport of Solid Polymer Electrolytes in Polyether and Polyester Blends, Leire Meabe, Sergio Rodriguez Peña, Maria Martinez-Ibañez, Yan Zhang, Elias Lobato, Hegoi Manzano, Michel Armand, Javier Carrasco, Heng Zhang, J. Phys. Chem. C2020, 124, 33, 17981–17991
Electronic and Elastic properties of Brownmillerite, XM Aretxabaleta, I Etxeberria, H Manzano, Material Research Express, 2020, 1(7)
2019
Mechanisms and Dynamics of Mineral Dissolution: A New Kinetic Monte Carlo Model, P Martin, H Manzano, JS Dolado, Advanced Theory and Simulations, 1900114
Modification of poly (ethylene glycol) on the microstructure and mechanical properties of calcium silicate hydrates, Y Zhou, CA Orozco, E Duque-Redondo, H Manzano, Guoqing Geng, Pan Feng, Paulo JM Monteiro, Changwen Miao – Cement and Concrete Research, 2019, 115, 20-30
Kinetic and deactivation differences among methanol, dimethyl ether and chloromethane as stock for hydrocarbons J Valecillos, H Manzano, AT Aguayo, J Bilbao, P Castaño, ChemCatChem
2018
Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations, Qianqian Wang, Hegoi Manzano, Iñigo López-Arbeloa, and Xiaodong Shen, Minerals 2018, 8(9), 386;
Benchmark of ReaxFF force field for subcritical and supercritical water H Manzano, W Zhang, M Raju, JS Dolado, ACT van Duin – The Journal of Chemical Physics, 2018, 148 (23), 234503
Atomistic simulations of geopolymer models: the impact of disorder on structure and mechanics. F Lolli, H Manzano, JL Provis, MC Bignozzi, E Masoero – ACS applied materials & interfaces, 2018, 10 (26), pp 22809–22820
Singlet Fission Mediated Photophysics of BODIPY Dimers, R Montero, V Martinez-Martinez, A Longarte, N Epelde-Elezcano, E Palao, H Manzano, et al. The journal of physical chemistry letters, 2018, 9 (3), pp 641–646
Hydrogen dissociation and diffusion near the Si(111)/a-SiO 2 interface: Understanding degradation in MOSFETs SA Sheikholeslam, H Manzano, C Grecu, A Ivanov – Superlattices and Microstructures, 2018, 120, pages 561-568
Cs-137 immobilization in CSH gel nanopores, E Duque-Redondo, Y Kazuo, I López-Arbeloa, H Manzano, Physical Chemistry Chemical Physics 20 (14), 9289-9297
2017
AcetylacetonateBODIPY-Biscyclometalated Iridium (III) Complexes: Effective Strategy towards Smarter Fluorescent Photosensitizer Agents. E Palao, R Sola-Llano, A Tabero, H Manzano, AR Agarrabeitia, et al. Chemistry – A European Journal, 23 (42), 10139-1014
cemff: A force field database for cementitious materials including validations, applications and opportunities, RK Mishra, AK Mohamed, D Geissbühler, H Manzano, T Jamil, et al. Cement and Concrete Research, 112, 68-89
A discussion on the paper “Role of porosity on the stiffness and stability of (001) surface of the nanogranular C–S–H gel”, H Manzano, AK Mohamed, RK Mishra, P Bowen, Cement and Concrete Research 102, 227-230
Interfacial Connection Mechanisms in Calcium–Silicate–Hydrates/Polymer Nanocomposites: A Molecular Dynamics Study, Y Zhou, D Hou, H Manzano, CA Orozco, G Geng, PJM Monteiro, J Liu, ACS applied materials & interfaces 9 (46), 41014-410
Advanced photosensitizers based on orthogonal BODIPY dimers: Rational design to finely modulate singlet oxygen generation. Nerea Epelde-Elezcano, Eduardo Palao, Hegoi Manzano, et al. (2017). Chemistry-A European Journal.
Precipitation mechanisms of mesoporous nanoparticle aggregates: off-lattice, coarse-grained, kinetic simulations, Igor Shvab, Laurent Brochard, Hegoi Manzano, Enrico Masoero, Crystal Growth and Design, 2017
2016
Reduced hydrogen diffusion in strained amorphous SiO2: understanding ageing in MOSFET devices, S. Arash Sheikholeslam, Hegoi Manzano, Cristian Grecu and André Ivanov, J. Mater. Chem. C, 2016,4, 8104-8110,
Temperature Dependence of Nanoconfined Water Properties: Application to Cementitious Materials, P. A. Bonnaud, H. Manzano, R. Miura, A. Suzuki, N. Miyamoto, N. Hatakeyama, and A. Miyamoto, J. Phys. Chem. C, 2016, 120 (21),
Strategies for modulating the luminescence properties of pyronin Y dye–clay films: an experimental and theoretical study, N. Epelde-Elezcano, V. Martínez-Martínez, E. Duque-Redondo, Inés Temiño, H. Manzano, I. López-Arbeloa, PCCP, 2016
Unprecedented J‐Aggregated Dyes in Pure Organic Solvents H Manzano, I. Esnal, T. Marqués‐Matesanz, J. Bañuelos, I. López‐Arbeloa, M. J Ortiz, L. Cerdán, Angel Costela, I. García‐Moreno, J. Chiara, Advanced Functional Materials, 2016
2011-15
Hydration Mechanism of Reactive and Passive Dicalcium Silicate Polymorphs from Molecular Simulations Q. Wang, H. Manzano, Y. Guo, I. Lopez-Arbeloa, and X. Shen, J. Physical Chemistry C, 2015, 119(34)
Insight of Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulation H. Manzano, E. Durgun, I. López-Arbeloa, and J.C. Grossman. ACS Applied Materials & Interfaces, 2015, 7(27)
Hysteresis from Multiscale Porosity: Modeling Water Sorption and Shrinkage in Cement Paste M. B. Pinson, E. Masoero, P. A. Bonnaud, H. Manzano, Q. Ji, S. Yip, J. J. Thomas, M. Z. Bazant, K. J. Van Vliet, and H. M. Jennings, Phys. Rev. Applied, 2015, 3
Effect of Chemical Environment on the Dynamics of Water Confined in Calcium Silicate Minerals: Natural and Synthetic Tobermorite M. Monasterio, J. J. Gaitero, H. Manzano, J. S. Dolado, S. Cerveny, Langmuir, 2015, 31 (17)
Preparation, Photophysical Characterization, and Modeling of LDS722/Laponite 2D-Ordered Hybrid Films N. Epelde-Elezcano , E. Duque-Redondo ,V. Martínez-Martínez , H. Manzano, I. López-Arbeloa, Langmuir, 2014, 30 (33)
Molecular Forces Governing Shear and Tensile Failure in Clay-Dye Hybrid Materials E. Duque-Redondo, H. Manzano, N. Epelde-Elezcano, V. Martínez-Martínez, I. López-Arbeloa, Chemistry of Materials, 2014, 26 (15)
The Characterization, Stability, and Reactivity of Synthetic Calcium Silicate Surfaces from First Principles E. Durgun, H. Manzano, P. V. Kumar, and Jeffrey C. Grossman, J. Phys. Chem. C, 2014, 118 (28), pp 15214–15219
Ultraviolet-Visible dual absorption by a single BODIPY dye confined in LTL Zeolite Nanochannels H.Manzano, L. Gartzia-Rivero, J. Bañuelos, I. Lopez-Arbeloa, Journal of Physical Chemistry C, 2013, 117(25)
Shear Deformations in Calcium Silicate Hydrates H.Manzano, E.Masoero, I. Lopez-Arbeloa, H.M. Jennings, Soft Matter, 2013, 9
Ettringite Strengthening at High Pressures Induced by the Densification of the Hydrogen Bond Network H.Manzano, J.S.Dolado, A.Ayuela, A.Telesca, P.J.M. Monteiro, Journal of Physical Chemistry C, 2012,
Do cement nanotubes exist? H.Manzano, A. Enyashin, J.S.Dolado, A.Ayuela, J. Frenzel, G. Seifert, Advanced Materials, 2012,
Understanding and Controlling the Reactivity of the Calcium Silicate phases from First Principles E.Durgun, H.Manzano, R.J.M.Pellenq, J.C.Grossman, Chemistry of Materials, 2012, 24 (7), 1262-1267.
Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics H.Manzano, M.J.Buehler, F-J.Ulm, R.J.M.Pellenq, A.C.T van Duin, Langmuir, 2012, 28 (9), 4187-4197.
Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties H.Manzano, S.Moeini, F.Marinello, A.C.T van Duin, F-J.Ulm, R.J.M.Pellenq, Journal of the American Chemical Society, 2012, 134 (4), 2208-2215.
Impact of the Chemical Impurities on the Crystalline Cement Clinker Phases determined by Atomistic Simulations H.Manzano, E.Durgun, M.J.Abdulhosseine Quomi, F-J.Ulm, R.Pellenq, J.Grossman, Crystal Growth and Design, 11(7)
A model for the C-A-S-H gel formed in alkali-activated slag cements F.Puertas, M.Palacios, H.Manzano, J.S.Dolado, A.Rico, J.Rodríguez, Journal of the European Ceramic Society, 2011,
2006 - 2010
X-ray Spectra and Theoretical Elastic Properties of Crystalline Calcium Silicate Hydrates: Comparison with Cement Hydrated Gels H.Manzano, R.Gonzalez-Teresa, J.S.Dolado, A.Ayuela, Materiales de la Construcción, 60(299), 2010
http://materconstrucc.revistas.csic.es/index.php/materconstrucc/article/view/238 R.Gonzalez-Teresa, V.Morales-Florez, H.Manzano, J.S.Dolado, Materiales de la Construcción, 60(298), 2010
Nanotechnology and Concrete: Concepts and Approach A.Porro, J.S.Dolado, J.J.Gaitero, I.Campillo, H.Manzano, Transportation Research Record, 2142 (2010)
Structural, Mechanical, and Reactivity Properties of Tricalcium Aluminate Using First-Principles Calculations H.Manzano, J.S.Dolado, A.Ayuela, Journal of the American Ceramic Society, 92 (4), 897-902.
Elastic properties of the main species present in Portland cement pastes H.Manzano, J.S.Dolado, A.Ayuela, Acta Materialia 57 (2009) 1666–1674
Aluminum Incorporation to Dreierketten Silicate Chains H. Manzano, J. S. Dolado, and A. Ayuela, Journal Physical Chemistry B, 2009, 113 (9), 2832-2839
A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels H. Manzano, J.S. Dolado, M. Griebel, and J. Hamaekers, Physica Status Solidi (a) 205 (6), 1324–1329 (2008)
Mechanical properties of crystalline calcium-silicate-hydrates: comparison with cementitious C-S-H gels H. Manzano, J. S. Dolado, A. Guerrero, and A. Ayuela, Physica Status Solidi (a) 204 (6), 1775–1780 (2007)
On the formation of cementitious C–S–H nanoparticles, H. Manzano, J. S. Dolado, and A. Ayuela, Journal of Computer Aided Material Desing, 14 (1) (2006)