Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite

Molecular dynamics with coupling to an external bath

Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., & Haak, J. R. (1984) · The Journal of Chemical Physics · doi:10.1063/1.448118 · Cited by 30,626 · see citing works

ReaxFF: A Reactive Force Field for Hydrocarbons

van Duin, A. V., Dasgupta, S., Lorant, F., & Goddard, W. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp004368u · Cited by 6,104 · see citing works

From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis

Corma, A. (1997) · Chemical Reviews · doi:10.1021/cr960406n · Cited by 5,799 · see citing works

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Chenoweth, K., van Duin, A. C. T., & Goddard, W. A. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp709896w · Cited by 2,709 · see citing works

Atlas of Zeolite Framework Types

(2007) · Elsevier eBooks · doi:10.1016/b978-0-444-53064-6.x5186-x · Cited by 2,539 · see citing works

Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences

Bochevarov, A. D., Harder, E. D., Hughes, T. F., Greenwood, J. R., Braden, D. A., Philipp, D. M., Rinaldo, D., Halls, M. D., Zhang, J., & Friesner, R. A. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24481 · Cited by 1,821 · see citing works

Computer Simulation of Liquids.

Scott, R., Allen, M., & Tildesley, D. J. (1991) · Mathematics of Computation · doi:10.2307/2938686 · Cited by 1,427 · see citing works

Chemical and physical properties of the ZSM-5 substitutional series

OLSON, D. H. L. (1980) · Journal of Catalysis · doi:10.1016/0021-9517(80)90386-3 · Cited by 454 · see citing works

The Curious Case of the Hydrated Proton

Knight, C., & Voth, G. A. (2011) · Accounts of Chemical Research · doi:10.1021/ar200140h · Cited by 352 · see citing works

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

Aryanpour, M., van Duin, A. C. T., & Kubicki, J. D. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp101332k · Cited by 289 · see citing works

On the Nature of Water Bound to a Solid Acid Catalyst

Smith, L. J., Cheetham, A. K., Morris, R. E., Marchese, L., Thomas, J. M., Wright, P. A., & Chen, J. (1996) · Science · doi:10.1126/science.271.5250.799 · Cited by 265 · see citing works

Interaction of Water with Brønsted Acidic Sites of Zeolite Catalysts. Ab Initio Study of 1:1 and 2:1 Surface Complexes

Krossner, M., & Sauer, J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp952775d · Cited by 202 · see citing works

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

Chenoweth, K., van Duin, A. C. T., Persson, P., Cheng, M., Oxgaard, J., & Goddard, W. A. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp802134x · Cited by 184 · see citing works

Density Functional Theory Study of Proton Mobility in Zeolites: Proton Migration and Hydrogen Exchange in ZSM-5

Ryder, J. A., Chakraborty, A. K., & Bell, A. T. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp9943427 · Cited by 153 · see citing works

A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites

Tuma, C., & Sauer, J. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.02.056 · Cited by 138 · see citing works

FTIR Adsorption Studies of H2O and CH3OH in the Isostructural H-SSZ-13 and H-SAPO-34: Formation of H-Bonded Adducts and Protonated Clusters

Bordiga, S., Regli, L., Lamberti, C., Zecchina, A., Bjørgen, M., & Lillerud, K. P. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp044324b · Cited by 130 · see citing works

Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation

Yang, J. Z., Liu, Q., & Wang, H. T. (2006) · Journal of Membrane Science · doi:10.1016/j.memsci.2006.12.025 · Cited by 109 · see citing works

Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite

Ramachandran, C. E., Chempath, S., Broadbelt, L. J., & Snurr, R. Q. (2005) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2005.10.021 · Cited by 98 · see citing works

FT-IR Study of H218O Adsorption on H-ZSM-5: Direct Evidence for the Hydrogen-Bonded Adsorption of Water

Wakabayashi, F., Kondo, J. N., Domen, K., & Hirose, C. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953089h · Cited by 98 · see citing works

Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton

Swanson, J. M. J., & Simons, J. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810652v · Cited by 95 · see citing works

Water nanodroplets confined in zeolite pores

Coudert, F., Cailliez, F., Vuilleumier, R., Fuchs, A. H., & Boutin, A. (2008) · Faraday Discussions · doi:10.1039/b804992k · Cited by 87 · see citing works

The unique nature of H + in water

Stoyanov, E. S., Stoyanova, I. V., & Reed, C. A. (2010) · Chemical Science · doi:10.1039/c0sc00415d · Cited by 85 · see citing works

Protonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n = 1–4

Vener, M. V., Rozanska, X., & Sauer, J. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b817905k · Cited by 81 · see citing works

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation

Kuhn, J., Castillo, J. M., Gascón, J., Calero, S., Dubbeldam, D., Vlugt, T. J. H., Kapteijn, F., & Groß, J. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp901869d · Cited by 74 · see citing works

Molecular simulation of water adsorption in silicalite: Effect of silanol groups and different cations

Yazaydın, A. Ö., & Thompson, R. W. (2009) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2009.03.045 · Cited by 66 · see citing works

Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

Ojwang, J. G. O., van Santen, R. A., Kramer, G. J., van Duin, A. C. T., & Goddard, W. A. (2008) · The Journal of Chemical Physics · doi:10.1063/1.3050278 · Cited by 60 · see citing works

The structure and vibrational spectra of proton hydrates: as a simplest stable ion

Vener, M. V., & Librovich, N. B. (2009) · International Reviews in Physical Chemistry · doi:10.1080/01442350903079955 · Cited by 59 · see citing works

Development of a Transferable Reactive Force Field for Cobalt

LaBrosse, M. R., Johnson, J. K., & van Duin, A. C. T. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp911867r · Cited by 56 · see citing works

On the Nature of Water Interacting with Brønsted Acidic Sites. Ab Initio Molecular Dynamics Study of Hydrated HSAPO-34

Jeanvoine, Y., Ángyán, J. G., Kresse, G., & Häfner, J. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp981667z · Cited by 56 · see citing works

Reactive force fields for proton transfer dynamics

Lammers, S., Lutz, S., & Meuwly, M. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20864 · Cited by 51 · see citing works

Explicit proton transfer in classical molecular dynamics simulations

Wolf, M. G., & Groenhof, G. (2014) · Journal of Computational Chemistry · doi:10.1002/jcc.23536 · Cited by 50 · see citing works

Comparison of the Behavior of Water in Silicalite and Dealuminated Zeolite Y at Different Temperatures by Molecular Dynamic Simulations

Fleys, M., Thompson, R. W., & MacDonald, J. C. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp040229r · Cited by 48 · see citing works

On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements

Bussai, C., Vasenkov, S., Liu, H., Böhlmann, W., Fritzsche, S., Hannongbua, S. V., Haberlandt, R., & Kärger, J. (2002) · Applied Catalysis A General · doi:10.1016/s0926-860x(02)00066-2 · Cited by 45 · see citing works

Predicting adsorption enthalpies on silicalite and HZSM‐5: A benchmark study on DFT strategies addressing dispersion interactions

Chiu, C., Vayssilov, G. N., Genest, A., Borgna, A., & Rösch, N. (2014) · Journal of Computational Chemistry · doi:10.1002/jcc.23558 · Cited by 39 · see citing works

Protonation of an H2O Dimer by a Zeolitic Brønsted Acid Site

Zygmunt, S. A., Curtiss, L. A., & Iton, L. E. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp003469p · Cited by 30 · see citing works

Effect of high coverages on proton transfer in the zeolite/water system

Limtrakul, J. P., Chuichay, P., & Nokbin, S. (2001) · Journal of Molecular Structure · doi:10.1016/s0022-2860(00)00737-7 · Cited by 24 · see citing works

Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite

Joshi, K. L., & van Duin, A. C. T. (2013) · Energy & Fuels · doi:10.1021/ef3020124 · Cited by 22 · see citing works

Proton Transfer Mediated by Water: Experimental Evidence by Neutron Diffraction

Alberti, A., & Martucci, A. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp100370u · Cited by 21 · see citing works

Effect of Formic Acid Addition on Water Cluster Stability and Structure

Goken, E. G., Joshi, K. L., Russo, M. F., van Duin, A. C. T., & Castleman, A. W. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp1110746 · Cited by 17 · see citing works

The ReaxFF reactive force-field: development, applications and future directions

Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363 · see citing works

Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research

Knott, B. C., Nimlos, C. T., Robichaud, D. J., Nimlos, M. R., Kim, S., & Gounder, R. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b03676 · Cited by 221 · see citing works

Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy

Wispelaere, K. D., Wondergem, C. S., Ensing, B., Hemelsoet, K., Meijer, E. J., Weckhuysen, B. M., Speybroeck, V. V., & Ruiz-Martı́nez, J. (2016) · ACS Catalysis · doi:10.1021/acscatal.5b02139 · Cited by 146 · see citing works

Influence of Hydronium Ions in Zeolites on Sorption

Eckstein, S., Hintermeier, P. H., Zhao, R., Baráth, E., Shi, H., Liu, Y., & Lercher, J. A. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201812184 · Cited by 133 · see citing works

ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers

Psofogiannakis, G. M., McCleerey, J. F., Jaramillo, E., & van Duin, A. C. T. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b00699 · Cited by 124 · see citing works

Atomistic Simulations of Geopolymer Models: The Impact of Disorder on Structure and Mechanics

Lolli, F., Manzano, H., Provis, J. L., Bignozzi, M. C., & Masoero, E. (2018) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.8b03873 · Cited by 120 · see citing works

Understanding geopolymer binder-aggregate interfacial characteristics at molecular level

Kai, M.-F., & Dai, J. (2021) · Cement and Concrete Research · doi:10.1016/j.cemconres.2021.106582 · Cited by 119 · see citing works

Water structures on acidic zeolites and their roles in catalysis

Liu, Q., & van Bokhoven, J. A. (2024) · Chemical Society Reviews · doi:10.1039/d3cs00404j · Cited by 118 · see citing works

Carbon nanotube-geopolymer nanocomposites: A molecular dynamics study of the influence of interfacial chemical bonding upon the structural and mechanical properties

Kai, M.-F., Zhang, L., & Liew, K. M. (2020) · Carbon · doi:10.1016/j.carbon.2020.02.014 · Cited by 107 · see citing works

CO2 hydrogenation for C2+ hydrocarbon synthesis over composite catalyst using surface modified HB zeolite

Fujiwara, M., Satake, T., Shiokawa, K., & Sakurai, H. (2015) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2015.05.004 · Cited by 97 · see citing works

Kinetics and Mechanism of Alcohol Dehydration on γ-Al 2 O 3 : Effects of Carbon Chain Length and Substitution

Kang, M., DeWilde, J. F., & Bhan, A. (2014) · ACS Catalysis · doi:10.1021/cs501471r · Cited by 96 · see citing works

Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations

Speybroeck, V. V., Bocus, M., Cnudde, P., & Vanduyfhuys, L. (2023) · ACS Catalysis · doi:10.1021/acscatal.3c01945 · Cited by 80 · see citing works

Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts

Chizallet, C. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c01136 · Cited by 79 · see citing works

Collective action of water molecules in zeolite dealumination

Nielsen, M., Hafreager, A., Brogaard, R. Y., De Wispelaere, K., Falsig, H., Beato, P., Van Speybroeck, V., & Svelle, S. (2019) · Catalysis Science & Technology · doi:10.1039/c9cy00624a · Cited by 76 · see citing works

Water–active site interactions in zeolites and their relevance in catalysis

Stančiaková, K., & Weckhuysen, B. M. (2021) · Trends in Chemistry · doi:10.1016/j.trechm.2021.03.004 · Cited by 72 · see citing works

Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites

Hack, J. H., Dombrowski, J. P., Ma, X., Chen, Y., Lewis, N. H. C., Carpenter, W. B., Li, C., Voth, G. A., Kung, H. H., & Tokmakoff, A. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c03205 · Cited by 70 · see citing works

The effect of water on the validity of Löwenstein's rule

Heard, C. J., Grajciar, L., & Nachtigall, P. (2019) · Chemical Science · doi:10.1039/c9sc00725c · Cited by 50 · see citing works

Confinement effects on molecular diffusion in zeolites: mechanisms and perspectives

Zhao, L., Yuan, J., Xing, Y., Qi, J., Peng, P., Liu, Z., & Zheng, A. (2025) · Chemical Society Reviews · doi:10.1039/d5cs00613a · Cited by 48 · see citing works

A reactive neural network framework for water-loaded acidic zeolites

Erlebach, A., Šípka, M., Saha, I., Nachtigall, P., Heard, C. J., & Grajciar, L. (2024) · Nature Communications · doi:10.1038/s41467-024-48609-2 · Cited by 47 · see citing works

A molecular dynamics study of N–A–S–H gel with various Si/Al ratios

Chen, Y., Dolado, J. S., Li, Z., Yin, S., Yu, Q., Kostiuchenko, A., & Ye, G. (2022) · Journal of the American Ceramic Society · doi:10.1111/jace.18597 · Cited by 47 · see citing works

Si-doped graphene in geopolymer: Its interfacial chemical bonding, structure evolution and ultrastrong reinforcing ability

Zhang, L., Kai, M.-F., & Chen, X. (2020) · Cement and Concrete Composites · doi:10.1016/j.cemconcomp.2020.103522 · Cited by 46 · see citing works

Understanding the Activation of ZSM-5 by Phosphorus: Localizing Phosphate Groups in the Pores of Phosphate-Stabilized ZSM-5

Louwen, J. N., van Eijck, L., Vogt, C., & Vogt, E. T. C. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c03411 · Cited by 43 · see citing works

Nanoscale insights into the interfacial characteristics between calcium silicate hydrate and silica

Kai, M.-F., Sanchez, F., Hou, D., & Dai, J. (2023) · Applied Surface Science · doi:10.1016/j.apsusc.2023.156478 · Cited by 42 · see citing works

Electrosynthesized polypyrrole/zeolite composites as solid contact in potassium ion-selective electrode

Yu, K., He, N., Kumar, N., Wang, N., Bobacka, J., & Ivaska, A. U. (2017) · Electrochimica Acta · doi:10.1016/j.electacta.2017.01.009 · Cited by 42 · see citing works

Insights into the Role of H2O in the Carbonation of CaO Nanoparticle with CO2

Wang, N., Feng, Y., Guo, X., & van Duin, A. C. T. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b05517 · Cited by 37 · see citing works

High strength metakaolin-based geopolymer reinforced by pristine and covalent functionalized carbon nanotubes

Sekkal, W., & Zaoui, A. (2022) · Construction and Building Materials · doi:10.1016/j.conbuildmat.2022.126910 · Cited by 36 · see citing works

Normal and anomalous self-healing mechanism of crystalline calcium silicate hydrates

Dupuis, R., Moon, J., Jeong, Y., Taylor, R., Kang, S.-H., Manzano, H., Ayuela, A., Monteiro, P. J. M., & Dolado, J. S. (2021) · Cement and Concrete Research · doi:10.1016/j.cemconres.2021.106356 · Cited by 32 · see citing works

Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context

Chizallet, C. (2021) · Topics in Catalysis · doi:10.1007/s11244-021-01489-y · Cited by 28 · see citing works

Mechanism of material removal during nanofinishing of aluminium in aqueous KOH: A reactive molecular dynamics simulation study

Ranjan, P., Balasubramaniam, R., & Jain, V. K. (2018) · Computational Materials Science · doi:10.1016/j.commatsci.2018.09.042 · Cited by 28 · see citing works

Water diffusion in zeolite membranes: Molecular dynamics studies on effects of water loading and thermostat

Han, K. N., Bernardi, S., Wang, L., & Searles, D. J. (2015) · Journal of Membrane Science · doi:10.1016/j.memsci.2015.08.033 · Cited by 24 · see citing works

HZSM-5 zeolite modification and catalytic reaction mechanism in the reaction of cyclohexene hydration

Tian, H., Liu, S., & Liu, Q. (2022) · RSC Advances · doi:10.1039/d2ra04285a · Cited by 23 · see citing works

The effect of Si/Al ratio on local and nanoscale water diffusion in H-ZSM-5: A quasielastic neutron scattering and molecular dynamics simulation study

Porter, A. J., McHugh, S. L., Omojola, T., Silverwood, I. P., & O’Malley, A. J. (2022) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2022.112391 · Cited by 23 · see citing works

The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations

Vener, M. V., Odinokov, A. V., Wehmeyer, C., & Sebastiani, D. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4922165 · Cited by 23 · see citing works

Cooperative Adsorption: Solvating the Hofmann Elimination of Alkylamines

Chen, H., & Abdelrahman, O. A. (2021) · ACS Catalysis · doi:10.1021/acscatal.1c01364 · Cited by 22 · see citing works

Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations

Han, K. N., Bernardi, S., Wang, L., & Searles, D. J. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b10316 · Cited by 20 · see citing works

Theoretical investigation of protective graphene-coated metakaolin geopolymer interface under moisture and chemical composition effects

Sekkal, W., Izadifar, M., Zaoui, A., Ukrainczyk, N., & Koenders, E. (2023) · Powder Technology · doi:10.1016/j.powtec.2023.119007 · Cited by 18 · see citing works

Molecular simulations of the initial stage's induction and formation process of N-A-S-H Gel based on NaOH-activated Metakaolin

Luo, X., Tian, X., Wu, J., Yang, X., Liu, Z., Jiao, Z., & Peng, H. (2023) · Journal of Non-Crystalline Solids · doi:10.1016/j.jnoncrysol.2023.122804 · Cited by 16 · see citing works

Micromechanical and chemical characteristics of interfacial transition zone in calcium-rich geopolymer composites with coal gangue aggregates and circulating fluidized bed fly ash

Shi, J., Zhang, X., Lan, X., Zeng, H., & Yin, Y. (2025) · Construction and Building Materials · doi:10.1016/j.conbuildmat.2025.141720 · Cited by 16 · see citing works

Mechanistic Insights into the Dealumination of an H-ZSM-5 Zeolite Using Reactive Molecular Dynamics Simulations

Grajales-González, E., Monge-Palacios, M., Brunialti, S., & Sarathy, S. M. (2024) · ACS Catalysis · doi:10.1021/acscatal.3c05168 · Cited by 16 · see citing works

Influence of Hydronium Ions in Zeolites on Sorption

Eckstein, S., Hintermeier, P. H., Zhao, R., Baráth, E., Shi, H., Liu, Y., & Lercher, J. A. (2019) · Angewandte Chemie · doi:10.1002/ange.201812184 · Cited by 15 · see citing works

Matrix transformation of lunar regolith and its use as a feedstock for additive manufacturing

Cool, N. I., Perez-Beltran, S., Cheng, J., Rivera-González, N., Bronner, D., Anita, Wang, E., Zakira, U., Farahbakhsh, M., Liu, K., et al. (2023) · iScience · doi:10.1016/j.isci.2023.106382 · Cited by 15 · see citing works

Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI

Windeck, H., Berger, F., & Sauer, J. (2024) · Physical Chemistry Chemical Physics · doi:10.1039/d4cp02851a · Cited by 14 · see citing works

Study of SO2 into nanoporous silica Y Zeolite: Molecular dynamics simulation

Sabahi, Y., Razmkhah, M., & Moosavi, F. (2022) · Results in Chemistry · doi:10.1016/j.rechem.2022.100283 · Cited by 14 · see citing works

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

Duque-Redondo, E., Yamada, K., Masoero, E., Bañuelos, J., & Manzano, H. (2023) · Materials Today Communications · doi:10.1016/j.mtcomm.2023.106496 · Cited by 13 · see citing works

Self-Organization of 1-Propanol at H-ZSM-5 Brønsted Acid Sites

Kim, S., Lee, M., Camaioni, D. M., Gutiérrez, O. Y., Glezakou, V., Govind, N., Huthwelker, T., Zhao, R., Rousseau, R. J., Fulton, J. L., et al. (2023) · JACS Au · doi:10.1021/jacsau.3c00259 · Cited by 12 · see citing works

Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level

Ge, W., Mao, H., Chen, J., Liu, H., Min, F., Zhu, Y., & Song, S. (2024) · Chemical Physics · doi:10.1016/j.chemphys.2024.112586 · Cited by 9 · see citing works

Impact of the Environment of BEA-Type Zeolites for Sorption of Water and Cyclohexanol

Kim, S., Jaegers, N. R., Hu, W., Hu, J. Z., Chen, F., Liu, Q., Camaioni, D. M., Derewinski, M. A., Gutiérrez, O. Y., Liu, Y., et al. (2023) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.3c05405 · Cited by 8 · see citing works

Selective sonochemical post-synthesis modification of LTA zeolite with zinc species

ramirez, J. D. L., Villegas, V. A. R., Pérez‐Sicairos, S., Chávez-Méndez, J. R., Chávez–Rivas, F., Yocupicio-Gaxiola, R. I., & Petranovskii, V. P. (2025) · PLoS ONE · doi:10.1371/journal.pone.0324997 · Cited by 7 · see citing works

Effects of temperature and humidity on the bonding performance of geopolymers used as concrete repair agents: A molecular dynamics study

Jiang, B., Wang, T., Guo, T., Fang, M., Wang, C., Ji, Y., Tu, Y., & Sas, G. (2025) · Construction and Building Materials · doi:10.1016/j.conbuildmat.2025.142940 · Cited by 7 · see citing works

APTES/Calcium silica hydrate nano-hybrid composites with enhanced mechanical properties

Orozco, C. A., Duque-Redondo, E., Aretxabaleta, X. M., Manzano, H., & Monteiro, P. J. M. (2024) · Construction and Building Materials · doi:10.1016/j.conbuildmat.2024.137087 · Cited by 6 · see citing works

Molecular dynamics study of the shear behavior of concrete cold joints under different environmental conditions

Huang, H., Fang, M., Guo, T., Yongzong, S., Tu, Y., Wang, C., & Sas, G. (2025) · Applied Surface Science · doi:10.1016/j.apsusc.2025.163346 · Cited by 6 · see citing works

Effects of Atomic Ratio on the Mechanical Properties of Amorphous Silicon Carbon Nitride

Ji, C., Cai, X., Zhou, Z. Y., Gao, B., & Liu, S. (2022) · Materials · doi:10.3390/ma15196865 · Cited by 6 · see citing works

Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy

Lau, M. L., Linton, N., Urban-Klaehn, J. M., Guillen, D. P., & Long, M. (2023) · Chemical Engineering Science · doi:10.1016/j.ces.2023.118744 · Cited by 6 · see citing works

Reactive Neural Network Potential for Aluminosilicate Zeolites and Water: Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAUPreprint

Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2022) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9 · Cited by 6 · see citing works

Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential.Preprint

Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2023) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9-v3 · Cited by 6 · see citing works

Study on the molecular structure and mechanical properties of potassium ion uptake in calcium silicate hydrate

Gao, H., Yu, R., Li, B., Zhang, W., Li, M., Jia, Y., Ye, Y., Zhong, S., Zhuang, C., Zhu, H., et al. (2025) · Construction and Building Materials · doi:10.1016/j.conbuildmat.2025.141651 · Cited by 5 · see citing works

Fracture insights on notched calcium silicate hydrate (C-S-H) and silica interface in concrete using reactive molecular dynamics simulations

Gupta, M., & Bhowmik, S. (2025) · Construction and Building Materials · doi:10.1016/j.conbuildmat.2025.144081 · Cited by 5 · see citing works

Molecular Insights into the CO 2 Mineralization Process with Tricalcium Silicate

Li, E., Zheng, J., Lin, J., Wang, T., Luo, K., & Fan, J. (2024) · ACS Omega · doi:10.1021/acsomega.4c07044 · Cited by 3 · see citing works

Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations

Nwankwo, U., Wang, Y.-D., Lam, C., & Onofrio, N. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0150280 · Cited by 3 · see citing works

K 0.72 Na 1.71 Ca 5.79 Si 6 O 19 – the first oligosilicate based on [Si 6 O 19 ]-hexamers and its stability compared to cyclosilicates

Kahlenberg, V., Krüger, H., Garber, S., Krüger, B., Libowitzky, E., Kröll, S., Hofer, T. S., Gallmetzer, J. M., & Purtscher, F. R. S. (2024) · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · doi:10.1107/s2052520624007352 · Cited by 2 · see citing works

Shear deterioration characteristics of new-to-old concrete interface in a humid environment: An atomistic investigation

Huang, H., Wang, T., Guo, T., Fang, M., Jiang, B., Tu, Y., Ji, Y., Wang, C., & Sas, G. (2025) · Structures · doi:10.1016/j.istruc.2025.109262 · Cited by 2 · see citing works

Direct Air Capture of Carbon Dioxide into MFI Frameworks by Low‐Temperature Swing Under Realistic Humidity

Löbner, S., Ahmed, A. A., Jorabchi, M. N., Wotzka, A., Stöhr, M., Gröger, O., Schütz, C., Rüggeberg, M., Wohlrab, S., & Abdel-Mageed, A. M. (2025) · Small · doi:10.1002/smll.202508150 · Cited by 2 · see citing works

Structural characterization and bonding energy analysis for plasma-activated bonding of SiCN films: A reactive molecular dynamics study

Kim, J., Jang, M., Choi, W. H., Park, J., Kim, B., Kim, S., & Chung, H. (2026) · Applied Surface Science · doi:10.1016/j.apsusc.2026.166598 · Cited by 2 · see citing works

Theoretical Tool Box for a Better Catalytic Understanding

Waroquier, M., Wispelaere, K. D., Hajek, J., Rogge, S. M. J., der Mynsbrugge, J. V., & Speybroeck, V. V. (2017) · Wiley eBooks · doi:10.1002/9783527699827.ch40 · Cited by 2 · see citing works

A theoretical insight into diffusion mechanism of aldol condensation of acetaldehyde in Zr-BEA zeolite

Geng, Z., Zhang, Y., Wang, L., & Gong, H. (2024) · Molecular Catalysis · doi:10.1016/j.mcat.2024.114770 · Cited by 1 · see citing works

Mechanistic insights into the NaOH-alkali fusion of montmorillonite through ReaxFF molecular dynamics simulations

Ge, W., Pan, L., Chen, J., Min, F., Liu, H., & Song, S. (2026) · Surfaces and Interfaces · doi:10.1016/j.surfin.2026.108625 · Cited by 1 · see citing works

Insights into the behavior and mechanism of K retention governed by Si-Al network structure during biomass thermal conversion

Guo, Q., Liu, X., Du, Y., Qin, Y., Yuan, M., Zhang, Y., He, C., & Wei, Y. (2026) · Bioresource Technology · doi:10.1016/j.biortech.2026.134504 · Cited by 1 · see citing works

Interfacial adhesion and mechanical response of CSH/SiO2 governed by hydrogen-bond networks: A ReaxFF molecular dynamics study

Lei, Y., Li, G., Wang, A., Yang, Y., Yin, H., & Zhou, Y. (2026) · Computational Materials Science · doi:10.1016/j.commatsci.2026.114711 · Cited by 1 · see citing works

Catalytic Gasification of Lignin with Water as Oxidant: Impact of Catalyst Design, Molecular Simulations, and Inherent Safety

Bravo-Sanabria, C. A., & Ardila-Suárez, C. (2026) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.6c01070 · Cited by 1 · see citing works

Molecular dynamics simulation of calcium and sodium ion migration in geopolymer formation and mechanical properties

Wang, D., Wang, K., & Zhang, F. (2025) · Journal of Materials Science · doi:10.1007/s10853-025-11733-5 · Cited by 1 · see citing works

Porosity–property relationships in Siloxane-based low dielectric constant materials: From atomic visualization to performance prediction

Ji, C., Cai, X., Zhang, Y., Wang, Q., Li, Z., Guo, Y., Zhang, Z., & Liu, S. (2025) · Applied Surface Science · doi:10.1016/j.apsusc.2025.164582 · Cited by 1 · see citing works

Mechanical performance and microstructural characteristics of geopolymers with synergistic circulating fluidized bed fly ash and silica fume

Shi, J., Zhang, X., Zeng, H., Wang, C., & Lan, X. (2026) · Construction and Building Materials · doi:10.1016/j.conbuildmat.2026.146480 · Cited by 1 · see citing works

Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina

Dumortier, L., Chizallet, C., Creton, B., de Bruin, T. J. M., & Verstraelen, T. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c01009 · Cited by 1 · see citing works

Mechanisms and stereoselectivities of phosphine‐catalyzed (3+3) cycloaddition reaction between azomethine imine and ynone: A computational study

Li, Y., Fu, W., Tian, R., & Liang, C. (2018) · International Journal of Quantum Chemistry · doi:10.1002/qua.25729 · Cited by 1 · see citing works

Water in Zeolite Pores: Modelling of Water-Active Site Interactions

Stančiaková, K. (2020) · doi:10.33540/69

Study of So 2 into Nanoporous Silica Y Zeolite: Molecular Dynamics SimulationPreprint

Sabahi, Y., Razmkhah, M., & Moosavi, F. (2021) · SSRN Electronic Journal · doi:10.2139/ssrn.3938672

Solvating Alkylamine Hofmann Elimination in Zeolites Through Cooperative AdsorptionPreprint

Chen, H., & Abdelrahman, O. A. (2021) · ChemRxiv · doi:10.26434/chemrxiv.14174024

Incorporating Geopolymer Binders to Fully Utilize Recycled Concrete Aggregates

Upshaw, M. (2022) · doi:10.31390/gradschool_dissertations.5946

Reactive Neural Network Potential for Aluminosilicate Zeolites and Water: Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAUPreprint

Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2023) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9-v2

Temperature Dependence of Thermal Conductivity for Low-κ Dielectric Materials

Ji, C., Wang, S., Cai, X., Wan, Z., & Liu, S. (2023) · International Conference on Electronic Packaging Technology (ICEPT) · doi:10.1109/icept59018.2023.10492231

Recrystallization Mechanisms of Aluminum and Aluminum Oxide Interfaces through Reactive Simulations

Zhao, H., & Bresme, F. (2025) · JACS Au · doi:10.1021/jacsau.5c01074

Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations

Grajales-González, E., van Duin, A. C. T., & Sarathy, S. M. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d5cp02704g

Nanoscale research on interfacial shear behavior between concretes cast at different times

Huang, H., Tu, Y., Wang, C., Sas, G., & Elfgren, L. G. (2025) · Report · doi:10.2749/ghent.2025.2021

Structural characterization and bonding energy analysis for plasma-activated bonding of SiCN films: A reactive molecular dynamics studyPreprint

Kim, J., Jang, M., Choi, W. H., Park, J., Kim, B., Kim, S., & Chung, H. (2025) · SSRN Electronic Journal · doi:10.2139/ssrn.5839525

Reactive Molecular Dynamics Simulations to Investigate Effects of Nanopores on Crosslinked Phenolic Resin Pyrolysis

Nwankwo, U., Lam, C., & Ruan, H. (2025) · Polymer Engineering and Science · doi:10.1002/pen.70321

Nanoscale investigation of shear mechanism at the interface between new and old concrete

Huang, H., Li, X., Guo, T., Qin, L., Zang, H., Wang, C., & Tu, Y. (2026) · Journal of Building Engineering · doi:10.1016/j.jobe.2026.115609

Reactive Molecular Dynamics Study on Material Removal Mechanism of Chemical Mechanical Planarization with Silica Substrate and Abrasive Grain

TANIMURA, R., Leelaprachakul, T., Masuya, K., Takatoh, C., Fukunaga, A., & Umeno, Y. (2026) · Journal of the Society of Materials Science Japan · doi:10.2472/jsms.2025.00088

Coupled interfacial bonding and elastic mismatch effects on the thermal conductance enhancement in carbon nanohorn-reinforced fly ash geopolymers

Sekkal, W., & Zaoui, A. (2026) · Materials Today Advances · doi:10.1016/j.mtadv.2026.100731

Definition at the atomic-scale of the external surface of ZSM-5 zeolite and its interactions with binder using molecular modeling

Treps, L. (2020) · theses.fr (ABES) · doi:10.70675/ca4dfa96z57bez4e15z8e7azd3fb2db07c0e

Experimental study and modelling of N-A-S-H geopolymer products

Shamo, E. (2025) · theses.fr (ABES) · doi:10.70675/43879e1fz741dz4c0ez8374z1b0522674716

Bridging molecular dynamics simulations and experimental results via peridynamics for multiscale analysis of geopolymer mechanics

Wang, T., Fang, M., Guo, T., Qin, L., Tu, Y., Wang, C., & Sas, G. (2026) · Geomechanics for Energy and the Environment · doi:10.1016/j.gete.2026.100841

Temperature-driven structural evolution and mechanical response of N-A-S-H gels: A reactive molecular dynamics studyPreprint

Luo, J., Tian, X., Liu, H., & Ge, W. (2026) · SSRN Electronic Journal · doi:10.2139/ssrn.6867147

Aqueous proton transport mechanisms through zeolite membranes

Xu, F., Zhang, M., Ruan, W., & Xu, Z. M. (2026) · Chemical Engineering Journal · doi:10.1016/j.cej.2026.178771

Role of Confinement and Ni Catalyst in Ni@Zeolite System for H2-rich Syngas Production during Lignin Steam GasificationPreprint

Bravo-Sanabria, C. A., & Ardila-Suárez, C. (2026) · SSRN Electronic Journal · doi:10.2139/ssrn.7320240

Valorizing waste tire rubber in freeze-thaw durable one-part slag-based alkali-activated materials through plasma-induced interfacial activation

Tian, X., Chen, Y., Wu, J., Luo, J., Liu, H., & Jin, J. (2026) · Journal of Hazardous Materials · doi:10.1016/j.jhazmat.2026.143429

Experimental and molecular dynamics insights into hydrogen-bond strengthening and defect filling in epoxy-modified metakaolin geopolymers

Luo, J., Liu, H., Tian, X., Chen, Y., Yang, L., Xu, H., & Zhu, P. (2026) · Journal of environmental chemical engineering · doi:10.1016/j.jece.2026.124831

Revealing the underlying origins of surface activation effects in SiO2–SiO2 direct bonding via ReaxFF MD simulations

Zhang, C., He, T., Xu, Z., Yin, Z., Wu, H., & Xie, B. (2026) · Applied Surface Science · doi:10.1016/j.apsusc.2026.168769

First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites

Bai, P., Neurock, M., & Siepmann, J. I. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c10104 · Cited by 21 · see citing works

Proton Dissociation and Delocalization under Stepwise Hydration of Zeolite HZSM-5

Hack, J. H., Ma, X., Chen, Y., Dombrowski, J. P., Lewis, N. H. C., Li, C., Kung, H. H., Voth, G. A., & Tokmakoff, A. (2023) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.3c03611 · Cited by 20 · see citing works

Structural Characterization of Protonated Water Clusters Confined in HZSM-5 Zeolites

Hack, J. H., Dombrowski, J. P., Ma, X., Chen, Y., Lewis, N. H. C., Carpenter, W. B., Li, C., Voth, G. A., Kung, H. H., & Tokmakoff, A. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c03205 · Cited by 70 · see citing works

Identifying Free Energy Landscapes of Proton-Transfer Processes between Brønsted Acid Sites and Water Clusters Inside the Zeolite Pores

Liu, P., & Mei, D. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c07033 · Cited by 29 · see citing works

Probing the Role of Acid Site Distribution on the Water Structure in Aluminosilicate Zeolites: Insights from Molecular Dynamics

Zheng, M., & Bukowski, B. C. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c01087 · Cited by 18 · see citing works