One-step random-walk process of nanoparticles in cement-based materials

Abstract

Efficient modelling approaches capable of predicting the behavior and effects of nanoparticles in cement-based materials are required for conducting relevant experiments. From the microstructural characterization of a cement-nanoparticle system, this paper investigates the potential of cell-based weighted random-walk method to establish statistically significant relationships between chemical bonding and diffusion processes of nanoparticles within cement matrix. LaSr_0.5C_0.5O₃ (LSCO) nanoparticles were employed to develop a discrete event system that accounts for the behavior of individual cells where nanoparticles and cement components were expected to interact. The stochastic model is based on annihilation (loss) and creation (gain) of a bond in the cell. The model considers both chemical reactions and transport mechanism of nanoparticles from cementitious cells, along with cement hydration process. This approach may be useful for simulating nanoparticle transport in complex 2D cement-based materials systems.

Keywords

Markov chain Monte Carlo / random-walk method / Fokker-Planck equation / LaSr_0.5C_0.5O₃ (LSCO) / cement / nanoparticle incorporation

References

[1] DehghaniA, Nateghi-AlahiF, FischerG. Engineered cementitious composites for strengthening masonry infilled reinforced concrete frames [J]. Engineering Structures, 2015, 105: 197-208

[2] AriyachandraE, PeethamparanS, PatelS, OrlovA. Effect of NO₂ sequestered recycled concrete aggregate (NRCA) on mechanical and durability performance of concrete [J]. Cement and Concrete Research, 2020, 137: 106210

[3] AslaniF, DeghaniA, AsifZ. Development of lightweight rubberized geopolymer concrete by using polystyrene and recycled crumb-rubber aggregates [J]. Journal of Materials in Civil Engineering, 2020, 321-16

[4] VAHABI M Y, TAHMOURESI B, MOSAVI H, FAKHRETAHA AVAL S. Effect of pre-coating lightweight aggregates on the self-compacting concrete [J]. Structural Concrete, 2021. DOI: https://doi.org/10.1002/suco.202000744.

[5] DehghaniA, FischerG, NateghiA F. Strengthening masonry infill panels using engineered cementitious composites [J]. Materials and Structures, 2015, 48: 185-204

[6] LiD, MillsJ E, BennT, MaX, GravinaR, ZhugeY. Review of the performance of high-strength rubberized concrete and its potential structural applications [J]. Advances in Civil Engineering Materials, 2016, 5(1): 149-166

[7] AskarianM, FakhretahaA S, JoshaghaniA. A comprehensive experimental study on the performance of pumice powder in self-compacting concrete (SCC) [J]. Journal of Sustainable Cement-Based Materials, 2018, 7(6): 340-356

[8] KarimipourA, EdalatiM. Influence of untreated coal and recycled aggregates on the mechanical properties of green concrete [J]. Journal of Cleaner Production, 2020, 276: 124291

[9] Abd-ElaalE S, ArabyS, MillsJ E, YoussfO, RoychandR, MaX, ZhugeY, GravinaR J. Novel approach to improve crumb rubber concrete strength using thermal treatment [J]. Construction and Building Materials, 2009, 229116901

[10] BahariA, Sadeghi-NikA, RoodbariM, MirniaN. Investigation the Al-Fe-Cr-Ti nano composites structures with using XRD and AFM techniques [J]. Sadhana, 2012, 37657-664

[11] HADDAD KOLOUR H, ASHRAF W, LANDIS E N. Hydration and early age properties of cement pastes modified with cellulose nanofibrils [J]. Transportation Research Record, 2020: 0361198120945993. DOI: https://doi.org/10.1177/2F0361198120945993.

[12] Sadeghi-NikA, BahariA, EbadiA G, Sadeghi-NikA, Ghasemi-HamzekolaeeA. The role of nano particles (Si) in gate dielectric [J]. Indian Journal of Science and Technology, 2010, 3: 634-636

[13] KiamahallehM V, GholampourA, TranD N H, OzbakkalogluT, LosicD. Physiochemical and mechanical properties of reduced graphene oxide-cement mortar composites: Effect of reduced graphene oxide particle size [J]. Construction and Building Materials, 2020, 250: 118832

[14] SADEGHI-NIK A, BAHARI A, KHORSHIDI Z, GHOLIPUR R. Effect of lanthanum oxide on the bases of cement and concrete [C]// Third International Conference on Construction in Developing Countries (Advancing Civil, Architectural and Construction Engineering & Management). Bangkok, Thailand, 2012: 707–712.

[15] ArchontasN D, PantazopoulouS J. Microstructural behavior and mechanics of nano-modified cementitious materials [J]. Advances in Concrete Construction, 2015, 3(1): 15-37

[16] AslaniF, DehghaniA, WangL. The effect of hollow glass microspheres, carbon nanofibers and activated carbon powder on mechanical and dry shrinkage performance of ultra-lightweight engineered cementitious composites [J]. Construction and Building Materials, 2021, 280122415

[17] WuL P, HuangG P, LiuW V. Performance evaluation of nano-silica and silica fume on enhancing acid resistance of cement-based composites for underground structures [J]. Journal of Central South University, 2020, 27(1): 3821-3838

[18] SADEGHI-NIK A, BAHARI A. Nano-particles in concrete and cement mixtures [C]// International Conference on Nano Science and Technology, 2010: 221–223.

[19] Sadeghi-NikA, BahariA, Sadeghi-NikA, KhalilpashaM H. Nanotechnology coating of buildings with sol-gel method [J]. American Journal of Scientific Research, 2011, 3169-72

[20] CaoM L, ZhangH X, ZhangC. Effect of graphene on mechanical properties of cement mortars [J]. Journal of Central South University, 2016, 23(4): 919-925

[21] SetayeshG P, LobanovS, PernecheleM, ZanottiC. Lightweight magnesium phosphate cement composites with struvite recovered from wastewater [J]. Canadian Journal of Civil Engineering, 2020, 27(5): 1394-1402

[22] WangH, ZhangA L, ZhangL C, WangQ, HanY, LiuJ Z, GaoX J, ShiF T, LinX Y, FengL Y. Hydration process of rice husk ash cement paste and its corrosion resistance of embedded steel bar [J]. Journal of Central South University, 2020, 27(11): 3464-3476

[23] BurrisL E, JuengerM C G. Effect of calcination on the reactivity of natural clinoptilolite zeolites used as supplementary cementitious materials [J]. Construction and Building Materials, 2020, 258: 119988

[24] TanY N, ChenW J, LiuY, LiuY J. Preparation of tricalcium silicate and investigation of hydrated cement [J]. Journal of Central South University, 2020, 27(11): 3227-3238

[25] MaS-w, HuangC-h, BaahP, NantungT, LuN. The influence of water-to-cement ratio and superabsorbent polymers (SAPs) on solid-like behaviors of fresh cement pastes [J]. Construction and Building Materials, 2021, 275122160

[26] KarimaeiM, DabbaghiF, Sadeghi-NikA, DehestaniM. Mechanical performance of green concrete produced with untreated coal waste aggregates [J]. Construction and Building Materials, 2020, 233117264

[27] ToghroliA, MehrabiP, ShariatiM, TrungN T, JahandariS, RasekhH. Evaluating the use of recycled concrete aggregate and pozzolanic additives in fiber-reinforced pervious concrete with industrial and recycled fibers [J]. Construction and Building Materials, 2020, 252118997

[28] AbolhasaniA, NazarpourH, DehestaniM. Effects of silicate impurities on fracture behavior and microstructure of calcium aluminate cement concrete [J]. Engineering Fracture Mechanics, 2021, 242107446

[29] AfroughsabetV, TengS. Experiments on drying shrinkage and creep of high performance hybrid-fiber-reinforced concrete [J]. Cement and Concrete Composites, 2020, 106103481

[30] AbolhasaniA, AslaniF, SamaliB, GhaffarS H, FallahnejadH, BanihashemiS. Silicate impurities incorporation in calcium aluminate cement concrete: mechanical and microstructural assessment [J]. Advances in Applied Ceramics, 2021, 120127104-116

[31] TamannaK, TiznobaikM, BanthiaN, AlamM S. Mechanical properties of rubberized concrete containing recycled concrete aggregate [J]. ACI Materials Journal, 2020, 117(3): 169-180

[32] KAZEMI M, HAJFOROUSH M, KHAKPOUR TALEBI P, DANESHFAR M, SHOKRGOZAR A, JAHANDARI S, SABERIAN M, LI J. In-situ strength estimation of polypropylene fibre reinforced recycled aggregate concrete using Schmidt rebound hammer and point load test [J]. Journal of Sustainable Cement-Based Materials, 2020: 1–18. DOI: https://doi.org/10.1080/21650373.2020.1734983.

[33] KHALILPASHA M H, SADEGHI-NIK A, LOTFI-OMRAN O, KIMIAEIFARD K, AMIRPOUR-MOLLA M. Sustainable development using recyclable rubber in self-compacting concrete [C]// Third International Conference on Construction in Developing Countries (Advancing Civil, Architectural and Construction Engineering & Management). Bangkok, Thailand, 2012: 580–585.

[34] AFSHAR A, JAHANDARI S, RASEKH H, SHARIATI M, AFSHAR A, SHOKRGOZAR A. Corrosion resistance evaluation of rebars with various primers and coatings in concrete modified with different additives [J]. Construction and Building Materials, 2020: 262. DOI: https://doi.org/10.1016/j.conbuildmat.2020.120034.

[35] HiltonB, BawdenK, WinnebeckK, ChandrasiriC, AriyachandraE, PeethamparanS. The functional and environmental performance of mixed cathode ray tubes and recycled glass as partial replacement for cement in concrete [J]. Resources, Conservation and Recycling, 2019, 151: 104451

[36] KarimipourA. Effect of untreated coal waste as fine and coarse aggregates replacement on the properties of steel and polypropylene fibres reinforced concrete [J]. Mechanics of Materials, 2020, 150103592

[37] HamidiF, AslaniF, ValizadehA. Compressive and tensile strength fracture models for heavyweight geopolymer concrete [J]. Engineering Fracture Mechanics, 2020, 231107023

[38] DEHGHANI A, ASLANI F. Piezoresistive sensing of cementitious composites reinforced with shape memory alloy, steel, and carbon fibre [J]. Construction and Building Materials, 2020: 121046. DOI: https://doi.org/10.1016/j.conbuildmat.2020.121046.

[39] DEHGHANI A, ASLANI F. Piezoelectric behaviour of hybrid engineered cementitious composites containing shape-memory alloy, steel, and carbon fibres under compressive stress cycles [J]. Construction and Building Materials, 2020: 121671. DOI: https://doi.org/10.1016/j.conbuildmat.2020.121671.

[40] DehghaniA, AslaniF. The synergistic effects of shape memory alloy, steel, and carbon fibres with polyvinyl alcohol fibres in hybrid strain-hardening cementitious composites [J]. Construction and Building Materials, 2020, 252119061

[41] Sadeghi-NikA, BahariA, Sadeghi-NikA. Investigation of nano structural properties of cement-based materials [J]. American Journal of Scientific Research, 2011, 25104-111

[42] FranciosoV, MoroC, Martinez-LageI, Velay-LizancosM. Curing temperature: A key factor that changes the effect of TiO₂ nanoparticles on mechanical properties, calcium hydroxide formation and pore structure of cement mortars [J]. Cement and Concrete Composites, 2019, 104: 103374

[43] Sadeghi-NikA, BahariA, AmiriB. Nanostructural properties of cement-matrix composite [J]. Journal of Basic and Applied Scientific Research, 2011, 1(11): 2167-2173

[44] RAMEZANI M. Design and predicting performance of carbon nanotube reinforced cementitious materials: mechanical properties and dipersion characteristics [D]. The University of Luisville’s Institutional Repository, 2019.

[45] ZeyadA M, JohariM A M, TayehB A, YusufM O. Pozzolanic reactivity of ultrafine palm oil fuel ash waste on strength and durability performances of high strength concrete [J]. Journal of Cleaner Production, 2017, 144511-522

[46] ZEYAD A M, TAYEH B A, SABA A M, JOHARI M A. Workability, setting time and strength of high-strength concrete containing high volume of palm oil fuel ash [J]. The Open Civil Engineering Journal, 2018, 12. DOI: https://doi.org/10.2174/1874149501812010035.

[47] HamadaH, TayehB, YahayaF, MuthusamyK, Al-AttarA. Effects of nano-palm oil fuel ash and nanoeggshell powder on concrete [J]. Construction and Building Materials, 2020, 261: 119790

[48] HamadaH M, Alya’aA, YahayaF M, MuthusamyK, TayehB A, HumadaA M. Effect of high-volume ultrafine palm oil fuel ash on the engineering and transport properties of concrete [J]. Case Studies in Construction Materials, 2020, 12e00318

[49] ZeyadA M, JohariM A, TayehB A, SabaA M. Ultrafine palm oil fuel ash: from an agro-industry by-product into a highly efficient mineral admixture for high strength green concrete [J]. Journal of Engineering and Applied Sciences, 2017, 128187-8196

[50] KuliI, Abu-LebdehT M, FiniE H, HamoushS A. The use of nano-silica for improving mechanical properties of hardened cement paste [J]. American Journal of Engineering and Applied Science, 2016, 9: 146-154

[51] Sadeghi-NikA, BerenjianJ, AlimohammadiS, Lotfi-OmranO, Sadeghi-NikA, KarimaeiM. The effect of recycled concrete aggregates and metakaolin on the mechanical properties of self-compacting concrete containing nanoparticles [J]. Iranian Journal of Science and Technology, Transactions of Civil Engineering, 2019, 43: 503-515

[52] JalalM, MansouriE, SharifipourM, PouladkhanA R. Mechanical, rheological, durability and microstructural properties of high performance self-compacting concrete containing SiO2 micro and nanoparticles [J]. Materials & Design, 2012, 34: 389-400

[53] BahariA, BerenjianJ, Sadeghi-NikA. Modification of Portland cement with nano SiC [C]. Proceedings of the National Academy of Sciences, India Section A: Physical Sciences, 2016, 86: 323-331

[54] BahariA, Sadeghi-NikA, RoodbariM, TaghaviK, MirshafieiS E. Synthesis and strength study of cement mortars containing SiC nano particles [J]. Digest Journal of Nanomaterials and Biostructures, 2012, 7: 1427-1435

[55] RamezaniM, KimY H, SunZ. Modeling the mechanical properties of cementitious materials containing CNTs [J]. Cement and Concrete Composites, 2019, 104: 103347

[56] GhaharpourF, BahariA, AbbasiM, AshkarranA A. Parametric investigation of CNT deposition on cement by CVD process [J]. Construction and Building Materials, 2016, 113523-535

[57] RamezaniM, KimY H, HasanzadehB, SunZInfluence of carbon nanotubes on SCC flowability [C], 2016, Washington, DC, USA, 315 Rilem Publications, 397406

[58] ChenJ-x, AkonoA T. Influence of multi-walled carbon nanotubes on the hydration products of ordinary Portland cement paste [J]. Cement and Concrete Research, 2020, 137: 106197

[59] RAMEZANI M, KIM Y H, SUN Z. Mechanical properties of carbon-nanotube-reinforced cementitious materials: Database and statistical analysis [J]. Magazine of Concrete Research, 2019: 1–25. DOI: https://doi.org/10.1680/jmacr.19.00093.

[60] Cerro-PradaE, Pacheco-TorresR, VarelaF. Effect of multi-walled carbon nanotubes on strength and electrical properties of cement mortar [J]. Materials, 2021, 14(1): 79

[61] IsmailM, Abdel-RahmanH, YounesM, HamedE, El-HamoulyS. Studies on y-irradiated polymer-nano calcined clay blended cement mortar composites [J]. Journal of Industrial and Engineering Chemistry, 2013, 19361-368

[62] BahariA, Sadeghi-NikA, RoodbariR, SadeghinikA, MirshafieiM. Experimental and theoretical studies of ordinary Portland cement composites contains nano LSCO perovskite with Fokker-Planck and chemical reaction equations [J]. Construction and Building Materials, 2018, 163247-255

[63] BAHARI A, SADEGHI-NIK A, SHAIKH F Uddin Ahmed, Adel SADEGHI-NIK, CERRO-PRADA E, MIRSHAFIEI Ebrahim, ROODBARI Mandana. Experimental studies on rheological, mechanical, and microstructure properties of self-compacting concrete containing perovskite nanomaterial [J]. Structural Concrete, 2021. DOI: https://doi.org/10.1002/suco.202000548.

[64] KafiM A, Sadeghi-NikA, BahariA, Sadeghi-NikA, MirshafieiE. Microstructural characterization and mechanical properties of cementitious mortar containing montmorillonite nanoparticles [J]. Journal of Materials in Civil Engineering, 2016, 28: 04016155

[65] OhJ A, ZhugeY, ArabyS, WangR, YuH, FanW, LiuM, LeeS H, AlamM J, MaJ. Cement nanocomposites containing montmorillonite nanosheets modified with surfactants of various chain lengths [J]. Cement and Concrete Composites, 2021, 116103894

[66] ChangT P, ShihJ Y, YangK M, HsiaoT C. Material properties of Portland cement paste with nanomontmorillonite [J]. Journal of materials science, 2007, 427478-7487

[67] Cerro-PradaE, MansoM, TorresV, SorianoJ. Microstructural and photocatalytic characterization of cement-paste sol-gel synthesized titanium dioxide [F]. Frontiers of Structural and Civil Engineering, 2016, 10: 189-197

[68] MoroC, FranciosoV, Velay-LizancosM. Modification of CO₂ capture and pore structure of hardened cement paste made with nano-TiO₂ addition: Influence of water-to-cement ratio and CO₂ exposure age [J]. Construction and Building Materials, 2021, 275: 122131

[69] AkonoA T. Effect of nano-TiO₂ on C-S-H phase distribution within Portland cement paste [J]. Journal of Materials Science, 2020, 5511106-11119

[70] Cerro-PradaE, García-SalgadoS, QuijanoM, VarelaF. Controlled synthesis and microstructural properties of sol-gel TiO₂ nanoparticles for photocatalytic cement composites [J]. Nanomaterials, 2019, 9: 26

[71] RamezaniM, KimY H, SunZ. Probabilistic model for flexural strength of carbon nanotube reinforced cement-based materials [J]. Composite Structures, 2020, 253112748

[72] RamezaniM, KimY H, SunZ. Elastic modulus formulation of cementitious materials incorporating carbon nanotubes: Probabilistic approach [J]. Construction and Building Materials, 2021, 274122092

[73] WEIBULL W. The phenomenon of rupture in solids [M]. IVA Handlingar, 1939.

[74] BAROGHEL-BOUNY V, MOUNANGA P, LOUKILI A, KHELIDJ A. From chemical and microstructural evolution of cement pastes to the development of autogenous deformations [M]. American Concrete Institute, 2004.

[75] BullardJ W, EnjolrasE, GeorgeW L, SatterfieldS G, TerrillJ E. A parallel reaction-transport model applied to cement hydration and microstructure development [J]. Modelling and Simulation in Materials Science and Engineering, 2010, 18025007

[76] RiskenHFokker-planck equation [M], 1996, Berlin, Springer

[77] COX DR, MILLER H D. The theory of stochastic processes [M]. CRC Press, 1977.

[78] SekiK, WojcikM, TachiyaM. Fractional reaction-diffusion equation [J]. The Journal of Chemical Physics, 2003, 1192165-2170

[79] QuackM N GStochastic Processes in Physics and Chemistry [M], 1981, Amsterdam, North Holland Publishing Company

[80] RASEKH H, JOSHAGHANI A, JAHANDARI S, ASLANI F, GHODRAT M. Rheology and workability of SCC [M]. Woodhead Publishing Series in Civil and Structural Engineering, 2020: 31–63.

[81] JAHANDARI S, MOJTAHEDI S F, ZIVARI F, JAFARI M, MAHMOUDI M R, SHOKRGOZAR A, KHARAZMI S, VOSOUGH HOSSEINI B, REZVANI S, JALALIFAR H. The impact of long-term curing period on the mechanical features of lime-geogrid treated soils [J]. Geomechanics and Geoengineering, 2020: 1–13. DOI: https://doi.org/10.1080/17486025.2020.1739753.

[82] JahandariS, SaberianM, TaoZ, MojtahediS F, LiJ, GhasemiM, RezvaniS S, LiW. Effects of saturation degrees, freezing thawing, and curing on geotechnical properties of lime and lime-cement concretes [J]. Cold Regions Science and Technology, 2019, 160: 242-251

[83] SaberianM, JahandariS, LiJ, ZivariF. Effect of curing, capillary action, and groundwater level increment on geotechnical properties of lime concrete: experimental and prediction studies [J]. Journal of Rock Mechanics and Geotechnical Engineering, 2017, 9(4): 638-647

[84] JahandariS, ToufighM M, LiJ, SaberianM. Laboratory study of the effect of degrees of saturation on lime concrete resistance due to the groundwater level increment [J]. Geotechnical and Geological Engineering, 2017, 36(1): 413-424

[85] JahandariS, SaberianM, ZivariF, LiJ, GhasemiM, ValiR. Experimental study of the effects of curing time on geotechnical properties of stabilized clay with lime and geogrid [J]. International Journal of Geotechnical Engineering, 2017, 13(2): 1-12

[86] Sadeghi-NikA, BerenjianJ, BahariA, SafaeiA S, DehestaniM. Modification of microstructure and mechanical properties of cement by nanoparticles through a sustainable development approach [J]. Construction and Building Materials, 2017, 155: 880-891

[87] HoltzerA, HoltzerM F. Use of the van’t Hoff relation in determination of the enthalpy of micelle formation [J]. The Journal of Physical Chemistry, 1974, 78: 1442-1443

[88] FowlesG R, CassidayG L, HelricrC SAnalytical mechanics [M], 2005, Belmont, CA, Thomson Brooks/Cole

[89] REIF F. Fundamentals of statistical and thermal physics [M]. Waveland Press, 2009.

[90] ZhangM H, LiH. Pore structure and chloride permeability of concrete containing nano-particles for pavement [J]. Construction and Building Materials, 2011, 25: 608-616