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Synthesis and Characterization of Silicate Gel by using Sol-gel Process: Experiments and DFT calculations

Hassan Chaair, Anas Driouich, Safae El alami El hassani, Fatimazahra Chajri, Ouafae Britel, Khalid Digua

Abstract


The synthesis of geopolymers requires the formation of an irreversible gel. This gel is produced by the sol-gel process using sodium silicate and hydrochloric acid reagents. On the one hand, the experimental study of the gelling reaction shows that for concentrations of hydrochloric acid varying between 0.5-2.0 mol/L and concentration of sodium silicate varying between 1.0-6.0 mol/L, three reaction products are obtained. The first product is a clear solution, the second product is a reversible gel, and the last product is an irreversible gel. The products obtained are characterized by SEM, X-Ray Diffraction, FTIR spectroscopy and EDS Spectroscopy techniques. The microstructural analyzes of the two gels revealed that these obtained solids are almost similar whereas the structural and elementary analyzes show that the silica content in the irreversible gel is higher than the silica content in the reversible gel. On the other hand, the theoretical study of the reactivity of gelling, defined via the conceptual density functional theory (CDFT) combined with functional B3LYP function with a 6-31G base (d). They are allowed us to define the global and local reactivity indexes of two reagents, sodium silicate and hydrochloric acid.

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- J. Davidovits, L. Huaman, R. Davidovits, Ancient geopolymer in the South-American monument. SEM and petrographic evidence, Journal of Materials Letters, 2019, 35, 120–124.

- Z. Yunsheng, S. Wei, L. Zonglin, Composition design and microstructural characterization of calcined kaolin-based geopolymer cement. Journal of Applied Clay Science, 2010, 47, 271-275.

- A. Autef, E. Prud’homme, E. Joussein, G. Gasgnier, S. Pronier, S. Rossignol, Evidence of a gel in geopolymer compounds from pure metakaolin. Journal of Sol-Gel Science and Technology, 2013, 67, 543-544.

- A.S. De Vargas, D.C.C. Dal Molin, A.C.F. Vilela, F.J. Da Silva, B. Pavao, H. Veit, The effects of Na2O/SiO2 molar ratio, curing temperature and age on compressive strength, morphology and microstructure of alkali-activated fly ash-based geopolymers. J. Cem. Concr. Compos., 2011, 33(6), 653–660.

- A.S. De Vargas, D.C.C. Dal Molin, A.C.F. Vilela, F.J. Da Silva, B. Pavao, H. Veit, The effects of Na2O/SiO2 molar ratio, curing temperature and age on compressive strength, morphology and microstructure of alkali-activated fly ash-based geopolymers, J. Cem. Concr. Compos., 2011, 33(6), 653–660.

- X. Guo, H. Huisheng Shi, W.A. Dick, Compressive strength and microstructural characteristics of class C fly ash geopolymer, Journal of Cement & Concrete Composites, 2010, 32, 142–147.

- K. Komnitsas, D. Zaharaki, Geopolymerisation: a review and prospects for the minerals industry, J. Miner. Eng., 2007, 20(14), 1261–1277.

- M.T. Tognonvi, S. Rossignol, J. Bonnet, Effect of alkali cation on irreversible gel formation in basic medium, Journal of Non-Crystalline Solids, 2011, 357, 43–49.

- P.B. Sarawade, J.K. Kim, A. Hilonga, H.T. Kim, Production of low-density sodium silicate-based hydrophobic silica aerogel beads by a novel fast gelation process and ambient pressure drying process, Journal of Solid State Sciences, 2010, 12, 911–918.

-M.T.Tognonvi, J. Soro, S. Rossignol, Physical-chemistry of silica/alkaline silicate interactions during consolidation. Part 1: Effect of cation size, Journal of Non-Crystalline Solids, 2012, 358, 81–87.

- A.M. Ismail, A.A. Menazea, H.A. Kabary, A.E. El-Sherbiny, A. Samy, The influence of calcination temperature on structural and antimicrobial characteristics of Zinc Oxide nanoparticles synthesized by Sol-Gel method. Journal of Molecular Structure, 2019, 1196, 332-337.

- M.T. Tognonvi, S. Rossignol, J. Bonnet, Physical-chemistry of sodium silicate gelation in an alkaline medium, J. Sol-Gel Sci Technol., 2011, 58, 625–635.

-M.T. Tognonvi, A. Lecomte, S. Rossignol, J-P. Bonnet, Ripening of Na-silicate gels in basic media: Identification of involved chemical species, Journal of Non-Crystalline Solids, 2019, 522, 1194821.

-Y. Yu, M. Wang, D. Zhang, B. Wang, G. Sant, M. Bauchy, Stretched Exponential Relaxation of Glasses at Low Temperature, Journal Phys. Rev. Lett., 2015, 115, 165901.

-S. Gutzov, N. Danchova, S. Karakashev, M. Khristov, J. Ivanova, J. Ulbikas, Preparation and thermal properties of chemically prepared nanoporous silica aerogels, J. Sol-Gel Sci. Technol., 2014, 70, 511–516.

-M.T. Tognonvi, D. Massiot, A. Lecomte, S. Rossignol, J.P. Bonnet, Identification of solvated species present in concentrated and dilute sodium silicate solutions by combined 29Si NMR and SAXS studies, J.Colloid Interface Sci., 2010, 352, 309–315.

-C.M. Sorensen, A. Chakrabarti, The sol to gel transition in irreversible particulate systems, Journal Soft Matter, 2011, 7, 2284–2296.

-Y. Zhang, Y. Li, R. Chen, Y. Wang, J. Deng, X. X. Luo, Flotation Separation of Scheelite from Fluorite Using Sodium Polyacrylate as Inhibitor, J. Minerals, 2017, 7, 102.

-P. Geerlings, F. De Proft, W. Langenaeker, Conceptual density functional theory, Chem. Rev., 2003, 103, 1793–1873.

-L.R. Domingo, M. Rios-Gutierrez, P. Perez, Applications of the conceptual density functional theory indices to organic chemistry reactivity, Journal Molecules, 2016, 21, 748–751.

-M.R. Sadat, S. Bringuier, K. Muralidharan,

K. Runge, A. Asaduzzaman, L. Zhang, An atomistic characterization of the interplay between composition, structure and mechanical properties of amorphous geopolymer binders, J. Non-Cryst. Solids, 2016, 434, 53-61.

-A. Bagheri, A. Nazari, J.G. Sanjayan, P. Rajeev, W. Duane, Fly ash-based boroaluminosilicate geopolymers: Experimental and molecular simulations, J. Ceram. Int., 2017, 43, 4119-4126.

-K.V. Tian, M.Z. Mahmoud, P. Cozza, S. Licoccia, D. Fang, D. Di Tommaso, G.A. Chass, G. NevilleGreaves, Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study, J. Non-Cryst. Solids, 2016, 451, 138-145.

-M.J. Frisc, G.W. Trucks, G.B. Schlegel, et al., Gaussian 09, evision A.02, Gaussian Inc, Wallingford, 009.

-R. Dennigton, T. Keith, J. Millam, Molecular Docking of Slective Binding Affinity of Sulfonamide Derivatives as Potential Antimalarial Agents Targeting the Glycolytic Enzymes: GAPDH, Aldolase and TPI, GaussView. Version 5. Semichem Inc. Shawnee Mission. KS, 2009.

-J. Tomasi, M. Persico, Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent, Chem. Rev., 1994, 94, 2027-2094.

-L.R. Domingo, E. Chamorro, P. Pérez, Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study, J. Org. Chem., 2008, 73, 4615-4624.

-L.R. Domingo, P. Pérez, J.A. Sáez, Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions, RSC Adv., 2013, 3, 1486-1494.

-S.S. Kouassi, M.T. Tognonvi, J. Soro, S. Rossignol, Consolidation mechanism of materials obtained from sodium silicate solution and silica-based aggregates, Journal of Non-Crystalline Solids, 2011, 357, 3013–3021.

-S. Lucas, M.T. Tognonvi, J.L. Gelet, J. Soro, S. Rossignol, Interactions between silica sand and sodium silicate solution during the consolidation process, Journal of Non-Crystalline Solids, 2011, 357, 1310–1318.




DOI: http://dx.doi.org/10.13171/mjc9602001011134hc

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