DFT study on the polyol sacrificial agents for improved clay tolerance of polycarboxylate superplasticizers

• Autorzy: He Zhihao , Huang Teng , Gao Meiben , Wang Enwen , Kong Desong , Li Meng

Identyfikatory

DOI

10.37190/ppmp/184130

• Języki publikacji: EN

Abstrakty

EN

With the gradual scarcity of high-quality sand and gravel resources, the increasing mud content in concrete aggregates could strongly adsorb on polycarboxylate superplasticizers (PCE), greatly reducing their working performance. Modifying the molecular structure of PCE or compounding sacrificial agents can effectively improve the tolerance to clay minerals. In this article, using different small molecule polyols and polypropylene glycol (PPG) as examples, density functional theory (DFT) was employed to simulate the adsorption between clay minerals and hydration products. This exploration aims to further understand the anti-clay performance of various sacrificial agents from the perspective of adsorption energy. Ca-montmorillonite (CaMMT) exhibits the lowest adsorption energy among different clay minerals, making it the preferred site for sacrificial agent adsorption. With an increase in hydroxyl number, the adsorption energy between polyol sacrificial agents and montmorillonite decreases. Among polymeric polyols, the adsorption energy between PPG 600 and montmorillonite is the lowest (-10.86 eV), indicating superior anti-clay performance by preferentially occupying active sites on montmorillonite. As the interlayer spacing of montmorillonite increases, the adsorption energy between PPG 600 and montmorillonite initially decreases and then increases, reaching the lowest value at c=15.5 Å. There are more electron transfers (0.858) compared to the electron gain and loss, confirming more interaction between the sacrificial agents and montmorillonite at 15.5Å. This article also provides a crucial theoretical basis for the structural design of anti-clay sacrificial agents, offering insights into addressing compatibility issues between PCEs and clay minerals.

Słowa kluczowe

EN

PCE; clay; polyols; sacrificial agent; molecular simulation

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2024
• Tom: Vol. 60, iss. 1
• Strony: art. no. 184130
• Opis fizyczny: Bibliogr. 34 poz., rys., tab., wykr.

Twórcy

autor

He Zhihao

• School of Emergency Management, Xihua University, Chengdu, Sichuan 610039, China
• State Key Laboratory of Geohazard Prevention and Geoenvironment Protection, Chengdu University of Technology, Chengdu, Sichuan 610059, China

autor

Huang Teng

• School of Environment and Resource, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China
• Key Laboratory of Waste Treatment and Resource Recycle, Southwest University of Science and Technology, Ministry of Education, Mianyang, Sichuan 621010, China

autor

Gao Meiben

• School of Emergency Management, Xihua University, Chengdu, Sichuan 610039, China

autor

Wang Enwen

• School of Resources and Environmental Engineering, Anshun University, Anshun 561000, China

autor

Kong Desong

• School of Environment and Resource, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China

autor

Li Meng

• School of Environment and Resource, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China

Bibliografia

• ALVES, J.L., DE TARSO VIEIRA E ROSA, P., MORALES, A.R., 2016. A comparative study of different route for the modification of montmorillonite with ammonium and phosphonium salts. Applied Clay Science, 132-133, 475-484.
• BESSAIES-BEY, H., BAUMANN, R., SCHMITZ, M., RADLER, M., ROUSSEL, N., 2016. Organic admixtures and cement particles: Competitive adsorption and its macroscopic rheological consequences. Cement and Concrete Research, 80, 1-9.
• BORRALLERAS, P., SEGURA, I., ARANDA, M.A.G., AGUADO, A., 2019. Influence of experimental procedure on dspacing measurement by XRD of montmorillonite clay pastes containing PCE-based superplasticizer. Cement and Concrete Research, 116, 266-272.
• BORRALLERAS, P., SEGURA, I., ARANDA, M.A.G., AGUADO, A., 2019. Influence of the polymer structure of polycarboxylate-based superplasticizers on the intercalation behaviour in montmorillonite clays. Construction and Building Materials, 220, 285-296.
• FAN, Y., ZHUO, Y., LI, L., 2017. SeO2 adsorption on CaO surface: DFT and experimental study on the adsorption of multiple SeO2 molecules. Applied Surface Science, 420, 465-471.
• FANG, Y., 2022. Synthesis, characterization and properties of side chain hyperbranched polycarboxylate superplasticizer. Hainan University (in Chinese).
• GHANIZADEH, A.R., ABBASLOU, H., AMLASHI, A.T., ALIDOUST, P., 2019. Modeling of bentonite/sepiolite plastic concrete compressive strength using artificial neural network and support vector machine, Frontiers of Structural and Civil Engineering, 13, 215-239.
• GOVIN, A., BARTHOLIN, M.-C., SCHMIDT, W., GROSSEAU, P., 2019. Combination of superplasticizers with hydroxypropyl guar, effect on cement-paste properties. Construction and Building Materials, 215, 595-604.
• HE, Z., PEI, X., ZHANG, J., HUANG, R., DENG, M., GAO, Y., GAO, M., LIN, X., 2023. Molecular simulation for the relationship between the functional groups of chemical admixtures and cement hydration product Ca(OH)2 in the grouting process, Ecological Indicators, 153, 110404.
• HUANG, T., HE, Z., GAO, M., ZHANG, J., 2022. DFT Study on the Compatibility Between Bentonite Clay Mineral and Hydration Products with the Polycarboxylate Water Reducer in the Cement Hydration Process, Frontiers in Earth Science, 10, 890968.
• KATTI, D.R., SRINIVASAMURTHY, L., KATTI, K.S. 2015. Molecular modeling of initiation of interlayer swelling in Na–montmorillonite expansive clay. Canadian Geotechnical Journal, 52(9), 1385-1395.
• KHANDELWAL, S., RHEE, K.Y., 2021. Effect of silane modified smectite clay on the hydration, intercalation of PCE superplasticizers, and mechanical strength of cement composites. Cement and Concrete Composites, 123, 104210.
• LEI, L., ZHANG, Y., LI, R., 2021. Specific molecular design of polycarboxylate polymers exhibiting optimal compatibility with clay contaminants in concrete. Cement and Concrete Research, 147, 106504.
• LI, B., GAO, R., WANG, L., 2021. Synthesis and Properties of a Starch-based Clay Tolerance Sacrificial Agent. Starch, 73, 2000223.
• LI, Y., LI, H., JIN, C., ZHAO, B., WU, Y., 2022. Synthesis of polycarboxylate superplasticizer modified by beta-cyclodextrin for possessing clay tolerance. Journal of Applied Polymer Science, 139(15), 51918.
• LI, Y., TIAN, G., DONG, G., BAI, S., HAN, X., LIANG, J., MENG, J., ZHANG, H., 2018. Research progress on the raw and modified montmorillonites as adsorbents for mycotoxins: A review. Applied Clay Science, 163, 299-311.
• LIU, X., GUAN, J., LAI, G., ZHENG, Y., WANG, Z., CUI, S., LAN, M., LI, H., 2017. Novel designs of polycarboxylate superplasticizers for improving resistance in clay-contaminated concrete, Journal of Industrial and Engineering Chemistry, 55, 80-90.
• ORAZI, V., JUAN, A., GONZÁLEZ, E.A., MARCHETTI, J.M., JASEN, P.V., 2020. DFT study of ethanol adsorption on CaO(0 0 1) surface, Applied Surface Science, 500, 144254.
• QI, C., LIN, L., SU, J., 2020. Amidocyanogen silanol as a high-temperature-resistant shale inhibitor in water-based drilling fluid. Applied Clay Science, 184, 105396.
• QIU, T., 2021. Effect of sacrificial agents on clay tolerance of polycarboxylate superplasticizer, Hunan, Hunan University (in Chinese).
• QUAINOO, A.K., NEGASH, B.M., BAVOH, C.B., IDRIS, A., 2021. Natural amino acids as potential swelling and dispersion inhibitors for montmorillonite-rich shale formations, Journal of Petroleum Science and Engineering, 196, 107664.
• RANA, A., ARFAJ, M.K., SALEH, T.A., 2019. Advanced developments in shale inhibitors for oil production with low environmental footprints—A review. Fuel, 247, 237-249.
• TAN, H., GU, B., MA. B., LI, X., LIN, C., LI, X., 2016. Mechanism of intercalation of polycarboxylate superplasticizer into montmorillonite, Applied Clay Science, 129, 40-46.
• TAN, H., GUO, Y., MA, B., HUANG, J., GU, B., ZOU, F., 2017. Effect of Sodium Tripolyphosphate on Clay Tolerance of Polycarboxylate Superplasticizer, KSCE Journal of Civil Engineering, 22(8), 2934-2941.
• TIAN, Z., REN, J., LI, H. WANG, X., FENG, Y., XIONG, W., YANG, J., XU, S., REN, Z., 2022. Synergistic Effect of Polycarboxylate Superplasticiser and Protein Retarders in Cementitious Materials Containing Na- Montmorillonite: Effect of Addition Methods. Materials, 15, 6614.
• WANG, L., 2015. Additive and Mechanism with the Suppression of Clay Negative Effects on Polycarboxylate Superplasticizer. Chongqing: Chongqing University (in Chinese).
• WANG, R., KUN, H., LI, Y., JIN, C., 2022. A novel anti-clay silane-modified polycarboxylate superplasticizer: Preparation, performance and mechanism, Construction and Building Materials, 331, 127311.
• WERANI, M., LEI, L., 2021. Influence of side chain length of MPEG-based polycarboxylate superplasticizers on their resistance towards intercalation into clay structures. Construction and Building Materials, 281, 122621.
• XIE, G., LUO, P., DENG, M., SU, J., WANG, Z, GONG, R., XIE, J., DENG, S., DUAN, Q., 2017. Investigation of the inhibition mechanism of the number of primary amine groups of alkylamines on the swelling of bentonite. Applied Clay Science, 2017, 136: 43-50.
• XING, J., WANG, C., CHAN, Z., ZHANG, Y., 2020. DFT Study of Se and SeO2 adsorbed on CaO (001) Surface: Role of Oxygen. Appl. Surf. Sci., 510, 145488.
• XU, H., SUN, S., YU, Q., WEI, J., 2016. Effect of β-Cyclodextrin Pendant on the Dispersion Robustness of Polycarboxylate Superplasticizer Toward Kaolin, Polymer Composites, 39 (3), 755-761.
• YONG, D., 2019. Study on Modification and Chemical Mechanism of Polycarboxylate Superplasticizers for Enhanced Clay Tolerance, Wuhan: Wuhan University of Technology (in Chinese).
• YU, P., WANG, Z., LAI, P., ZHANG, P., WANG, J., 2019. Evaluation of mechanic damping properties of montmorillonite/organo-modified montmorillonite-reinforced cement paste. Construction and Building Materials, 203, 356-365.
• ZHENG, Y., ZAOUI, A., 2018. Mechanical behavior in hydrated Na-montmorillonite clay. Physica A: Statistical Mechanics its Applications, 505, 582-590.