Publications

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2021


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 nanoporesE 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 ratioE 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 batteriesLixin 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. C 2020, 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

2018


Water Adsorption on the β-Dicalcium Silicate Surface from DFT SimulationsQianqian Wang, Hegoi Manzano, Iñigo López-Arbeloa, and Xiaodong Shen, Minerals 2018, 8(9), 386; https://doi.org/10.3390/min8090386

Benchmark of ReaxFF force field for subcritical and supercritical waterH 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 DimersR Montero, V Martinez-Martinez, A Longarte, N Epelde-Elezcano, E Palao, H Manzano, et al. The journal of physical chemistry letters2018, 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 nanoporesE 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 StudyY 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 Journal10.1002/chem.201605822

Precipitation mechanisms of mesoporous nanoparticle aggregates: off-lattice, coarse-grained, kinetic simulations, Igor Shvab, Laurent Brochard, Hegoi Manzano, Enrico MasoeroCrystal Growth and Design, 2017 DOI: 10.1021/acs.cgd.6b01712

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, http://pubs.rsc.org/-/content/articlelanding/2016/tc/c6tc02647h#!divAbstract

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), http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b00944

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 http://pubs.rsc.org/is/content/articlelanding/2016/cp/c6cp00382f#!divAbstract

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 http://onlinelibrary.wiley.com/doi/10.1002/adfm.201505051/full

2015


Hydration Mechanism of Reactive and Passive Dicalcium Silicate Polymorphs from Molecular Simulations Q. WangH. ManzanoY. GuoI. Lopez-Arbeloa, and X. Shen, J. Physical Chemistry C, 2015, 119(34)   http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b05257

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)   http://pubs.acs.org/doi/abs/10.1021/acsami.5b02505

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   http://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.3.064009

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) http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5b00614

2014


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) http://pubs.acs.org/doi/abs/10.1021/la502081c

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) http://pubs.acs.org/doi/abs/10.1021/cm500661d

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 http://pubs.acs.org/doi/abs/10.1021/jp408325f

2013


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) http://pubs.acs.org/doi/abs/10.1021/jp4051676

Shear Deformations in Calcium Silicate Hydrates H.Manzano, E.Masoero, I. Lopez-Arbeloa, H.M. Jennings, Soft Matter, 2013, 9 http://pubs.rsc.org/en/Content/ArticleLanding/2013/SM/c3sm50442e#!divAbstract

2012


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,  dx.doi.org/10.1021/jp301822e http://onlinelibrary.wiley.com/doi/10.1002/adma.201103704/abstract

Do cement nanotubes exist? H.Manzano, A. Enyashin, J.S.Dolado, A.Ayuela, J. Frenzel, G. Seifert, Advanced Materials, 2012, 10.1002/adma.201103704 http://onlinelibrary.wiley.com/doi/10.1002/adma.201103704/abstract

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.
http://pubs.acs.org/doi/abs/10.1021/cm203127m; http://zeppola.mit.edu/pubs/chemmat.pdf

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynaº mics H.Manzano, M.J.Buehler, F-J.Ulm, R.J.M.Pellenq, A.C.T van Duin, Langmuir, 2012, 28 (9), 4187-4197. http://pubs.acs.org/doi/abs/10.1021/la204338m

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. http://pubs.acs.org/doi/abs/10.1021/ja209152n

2011


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) http://pubs.acs.org/doi/abs/10.1021/cg200212c

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, http://www.sciencedirect.com/science/article/pii/S0955221911002159

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/423/469

Structural models of randomly packed Tobermorite-like spherical particles: A simple computational approach R.Gonzalez-Teresa, V.Morales-Florez, H.Manzano, J.S.Dolado, Materiales de la Construcción, 60(298), 2010 http://materconstrucc.revistas.csic.es/index.php/materconstrucc/article/view/238

Nanotechnology and Concrete: Concepts and Approach A.Porro, J.S.Dolado, J.J.Gaitero, I.Campillo, H.Manzano, Transportation Research Record, 2142 (2010) http://trb.metapress.com/content/307704v89l5j8405/

2009


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. http://www3.interscience.wiley.com/journal/122295206/abstract?CRETRY=1&SRETRY=0

Elastic properties of the main species present in Portland cement pastes H.Manzano, J.S.Dolado, A.Ayuela, Acta Materialia 57 (2009) 1666–1674 http://www.sciencedirect.com/science/article/pii/S1359645408008720

Aluminum Incorporation to Dreierketten Silicate Chains H. Manzano, J. S. Dolado, and A. Ayuela, Journal Physical Chemistry B, 2009, 113 (9), 2832-2839 http://pubs.acs.org/doi/abs/10.1021/jp804867u

2008


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) http://www3.interscience.wiley.com/journal/119052819/abstract?CRETRY=1&SRETRY=0

2007


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) http://www3.interscience.wiley.com/journal/114265416/abstract

2006


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) http://www.springerlink.com/content/01855804ng04l810/