Monte Carlo simulation of interfacial adhesion between geopolymer binders and mineral aggregates

Yakov M. Ermolov; Andrey A. Vasilchenko; Vasily B. Mischinenko

doi:10.17308/kcmf.2025.27/12493

Yakov M. Ermolov Platov South-Russian State Polytechnic University (NPI), 132 Prosveshcheniya st., Novocherkassk 346428, Russian Federation https://orcid.org/0000-0002-2065-6168
Andrey A. Vasilchenko Rostov State Transport University, 2 Rostovskogo Strelkovogo Polka Narodnogo Opolcheniya sq., Rostov-on-Don 344038, Russian Federation https://orcid.org/0000-0001-6336-4379
Vasily B. Mischinenko Rostov State Transport University, 2 Rostovskogo Strelkovogo Polka Narodnogo Opolcheniya sq., Rostov-on-Don 344038, Russian Federation https://orcid.org/0000-0002-9799-0519

DOI: https://doi.org/10.17308/kcmf.2025.27/12493

Keywords: Geopolymer, Interfacial adhesion, Mineral aggregate, Quartz, Calcite, Albite, Microcline, Monte Carlo method

Abstract

Silico-aluminophosphate and alkali-aluminosilicate geopolymers are increasingly popular as a green alternative to traditional Portland cement concrete used in the construction industry. In geopolymer concretes and mortars, the aggregate-matrix interface plays a major role in the fracture mechanisms. The adhesion strength between the mineral aggregate and the geopolymer matrix is mainly determined by the chemical nature of the components of the aggregate-geopolymer interface. However, this aspect remains insufficiently studied. Therefore, we used a Monte Carlo simulation to investigate adhesive behavior and interfacial interaction mechanisms of a cyclic aluminosilicate oligomer forming the structure of a geopolymer gel with mineral aggregates.

The study determined the low-energy equilibrium configurations of the structure of oligomers adsorbed on the surface of quartz, calcite, albite, and microcline, as well as the adsorption energies

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Author Biographies

Yakov M. Ermolov, Platov South-Russian State Polytechnic University (NPI), 132 Prosveshcheniya st., Novocherkassk 346428, Russian Federation

Cand. Sci. (Tech.), Engineer of the Fuel Energy Waste Recycling Laboratory, Platov South-Russian State Polytechnic University (Novocherkassk, Russian Federation)

Andrey A. Vasilchenko, Rostov State Transport University, 2 Rostovskogo Strelkovogo Polka Narodnogo Opolcheniya sq., Rostov-on-Don 344038, Russian Federation

Head of the Research Testing Laboratory “Testing and monitoring in civil and transport construction”, Rostov State Transport University (Rostov-on-Don, Russian Federation)

Vasily B. Mischinenko, Rostov State Transport University, 2 Rostovskogo Strelkovogo Polka Narodnogo Opolcheniya sq., Rostov-on-Don 344038, Russian Federation

Assistant at the Department of Transport Machines and Tribotechnics, Rostov State Transport University (Rostov-on-Don, Russian Federation)

References

Davidovits J. Geopolymers: ceramic-like inorganic polymers. Journal of Ceramic Science and Technology. 2017;8(3): 335–350. https://doi.org/10.4416/JCST2017-00038

Jwaida Z., Dulaimi A., Mashaan N., Othuman Mydin M. A. Geopolymers. The green alternative to traditional materials for engineering applications. Infrastructures. 2023;8(6): 98. https://doi.org/10.3390/infrastructures8060098

Ansari M. A., Shariq M., Mahdi F. Geopolymer concrete for clean and sustainable construction – a state-of-the-art review on the mix design approaches. Structures. 2023;55: 1045–1070. https://doi.org/10.1016/j.istruc.2023.06.089

Martínez A., Miller S. A. A review of drivers for implementing geopolymers in construction: codes and constructability. Resources, Conservation and Recycling. 2023;199: 107238. https://doi.org/10.1016/j.resconrec.2023.107238

Manzoor T., Bhat J. A., Shah A. H. Performance of geopolymer concrete at elevated temperature − a critical review. Construction and Building Materials. 2024;420: 135578. https://doi.org/10.1016/j.conbuildmat.2024.135578

Goryunova K., Gahramanli Y., Muradkhanli V., Nadirov P. Phosphate-activated geopolymers: advantages and application. RSC Advances. 2023;13(43): 30329−30345. https://doi.org/10.1039/d3ra05131e

Matalkah F., Ababneh A., Aqel R. Synthesis of calcined kaolin-based geopolymer foam: assessment of mechanical properties, thermal insulation, and elevated temperature stability. Ceramics International. 2023;49(6): 9967−9977. https://doi.org/10.1016/j.ceramint.2022.11.174

Liu X., Hu C., Chu L. Microstructure, compressive strength and sound insulation property of fly ash-based geopolymeric foams with silica fume as foaming agen. Materials. 2020;13(14): 3215. https://doi.org/10.3390/ma13143215

Ettahiri Y., Bouargane B., Fritah K., … Novais R. M. A state-of-the-art review of recent advances in porous geopolymer: applications in adsorption of inorganic and organic contaminants in water. Construction and Building Materials. 2023;395: 132269. https://doi.org/10.1016/j.conbuildmat.2023.132269

Liu J., Xu Y., Zhang W., Ye J., Wang R. Solidification performance and mechanism of typical radioactive nuclear waste by geopolymers and geopolymer ceramics: a review. Progress in Nuclear Energy. 2024;169: 105106. https://doi.org/10.1016/j.pnucene.2024.105106

Kasprzhitskii A., Ermolov Y., Mischinenko V., Vasilchenko A., Yatsenko E. A., Smoliy V. A. Mechanism of Cs immobilization within a sodalite framework: the role of alkaline cations and the Si/Al Ratio. International Journal of Molecular Sciences. 2023;24(23): 17023. https://doi.org/10.3390/ijms242317023

Zhu Y., Zheng Z., Deng Y., Shi C., Zhang Z. Advances in immobilization of radionuclide wastes by alkali activated cement and related materials. Cement and Concrete Composites. 2022;126: 104377. https://doi.org/10.1016/j.cemconcomp.2021.104377

Wang Y. S., Peng K. D., Alrefaei Y., Dai J. G. The bond between geopolymer repair mortars and OPC concrete substrate: Strength and microscopic interactions. Cement and Concrete Composites. 2021;119: 103991. https://doi.org/10.1016/j.cemconcomp.2021.103991

Tan J., Dan H., Ma Z. Metakaolin based geopolymer mortar as concrete repairs: Bond strength and degradation when subjected to aggressive environments. Ceramics International. 2022;48(16): 23559−23570. https://doi.org/10.1016/j.ceramint.2022.05.004

Xu F., Chen G., Li K., … Zhang X. Interfacial bond behavior between normal OPC concrete and self-compacting geopolymer concrete enhanced by nano-SiO2. Construction and Building Materials. 2024;411: 134617. https://doi.org/10.1016/j.conbuildmat.2023.134617

Guan X., Jiang L., Fan D., Garcia Hernandez, A., Li B., Do H. Molecular simulations of the structure-property relationships of N-A-S-H gels. Construction and Building Materials. 2022;329: 127166. https://doi.org/10.1016/j.conbuildmat.2022.127166

BIOVIA, Dassault Systemes, Materials Studio, 2020, San Diego: Dassault Systemes, 2020.

Perdew J. P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters. 1996;77: 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865

Inada Y., Orita H. Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets. Journal of Computational Chemistry. 2008;29(2): 225–232. https://doi.org/10.1002/jcc.20782

Wu X., Vargas M. C., Nayak S. Towards extending the applicability of density functional theory to weakly bound systems. Chemical Physics. 2001;115(19): 8748–8757. https://doi.org/10.1063/1.1412004

Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry. 2006;27(15): 1787–1799. https://doi.org/10.1002/jcc.20495

Lombard C. J., van Sittert C. G. C. E., Mugo J. N., Perry C., Willock D. J. Computational investigation of α-SiO2 surfaces as a support for Pd. Physical Chemistry Chemical Physics. 2023;25 (8): 6121–6130. https://doi.org/10.1039/d2cp04722e

Wang C., Guo X., Wang H. Elastic, electronic and thermodynamic properties of β-SiO2 doped by Ar: a first-principles investigation. Materials Today Communications. 2023;36: 106610. DOI: 10.1016/j.mtcomm.2023.106610

Graf D. L. Crystallographic tables for the rhombohedral carbonates Locality: synthetic. American Mineralogist. 1961;46: 1283–1316.

Harlow G. E., Brown G. E. Low albite: an X-Ray and neutron diffraction study. American Mineralogist. 1980;65: 986–995.

Bailey S. W. Refinement of an intermediate microcline structure. American Mineralogist. 1969;54: 1540–1545.

Metropolis N., Rosenbluth A. W., Rosenbluth M. N., Teller A. H, Teller E. Equation of state calculations by fast computing machines. Chemical Physics. 1953;21(6): 1087–1092. https://doi.org/10.1063/1.1699114

Sun H. Compass: an ab initio force-field optimized for condensed-phase applications - Overview with details on alkane and benzene compounds. The Journal of Physical Chemistry B. 1998;102(38): 7338–7364. https://doi.org/10.1021/jp980939v

Yeh I. C., Berkowitz M. L. Ewald summation for systems with slab geometry. Chemical Physics. 1999;111(7): 3155–3162. https://doi.org/10.1063/1.479595

Luzar A., Chandler D., Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations. The Journal of Chemical Physics. 1993;98: 8160–8173. https://doi.org/10.1063/1.464521

Chindaprasirt, P., Rattanasak, U. Calcium wastes as an additive for a low calcium fly ash geopolymer. Scientific Reports. 2023;13(1): 16351. https://doi.org/10.1038/s41598-023-43586-w

Yip C. K., Provis J. L., Lukey G. C., van Deventer J. S. J. Carbonate mineral addition to metakaolin-based geopolymers. Cement and Concrete Composites. 2008;30(10): 979-985. https://doi.org/10.1016/j.cemconcomp.2008.07.004