Effects of graphene oxide on shearing performance of C–S–H composites: a molecular dynamics study
Source abstract
Abstract
By virtue of its ultra-high strength, toughness and specific surface area, graphene oxide (GO) has been a research hotspot in nano-cement because of its excellent electrical, thermal and mechanical properties. The GO-cement composite owns greatly improved microstructure, and mechanical and permeability-related performances compared with plain cement. Clarifying the reinforcing mechanisms of GO on cementitious composites is a prerequisite for the large-scale application of GO in the cement industry. Hence, in this work, the effect of the GO nanosheets on the shear properties of the calcium silicate hydrate (C–S–H) composites and the corresponding reinforcing mechanisms were investigated using molecular dynamics (MD) simulations. The simulated results reveal that the orientation angle between GO nanosheets and C–S–H layers is a significant factor influencing the enhancing effects of GO on the shear behaviour of C–S–H/GO composites. As the orientation angle ranges from 30° to 60°, the shear strain would cause bending deformation of GO nanosheets in composites. The bent GO nanosheets then absorb the deformation energy in the system, effectively isolating the transfer of shear-induced force chains. The ultimate shear strength reaches about 861.2 MPa for the orientation angle equalling 30°, increasing 23.5% compared with that of plain C–S–H. The microstructural damage characteristics analysis further indicates that it is crucial to trade off the effective anchorage of GO nanosheets in C–S–H gel and the structural integrity of C–S–H matrix when using GO nanosheets to enhance the shear performance of C–S–H composites. We expect the findings from this work can enhance the understanding of GO-reinforced cementitious composites and assist GO-based cement design in future work.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Concrete and Cement Materials Research · Innovative concrete reinforcement materials · Advanced ceramic materials synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (56)
Show source-provided references
1. Mikulčić H, Klemeš JJ, Vujanović M, Urbaniec K, Duić N (2016) Reducing greenhouse gasses emissions by fostering the deployment of alternative raw materials and energy sources in the cleaner cement manufacturing process. J Clean Prod 136:119–132. https://doi.org/10.1016/j.jclepro.2016.04.14510.1016/j.jclepro.2016.04.145 ↗
2. Yang L, Zhao P, Liang C et al (2021) Characterization and adaptability of layered double hydroxides in cement paste. Appl Clay Sci 211:106197. https://doi.org/10.1016/j.clay.2021.10619710.1016/j.clay.2021.106197 ↗
3. Mokokwe G, Letshwenyo MW (2022) Utilisation of cement brick waste as low cost adsorbent for the adsorptive removal of copper, nickel and iron from aqueous solution: batch and column studies. Phys Chem Earth Parts A/B/C 126:103156. https://doi.org/10.1016/j.pce.2022.10315610.1016/j.pce.2022.103156 ↗
4. Han F, Pu S, Zhou Y, Zhang H, Zhang Z (2022) Effect of ultrafine mineral admixtures on the rheological properties of fresh cement paste: a review. J Build Eng 51:104313. https://doi.org/10.1016/j.jobe.2022.10431310.1016/j.jobe.2022.104313 ↗
5. Saleh HM, Eskander SB (2020) Innovative cement-based materials for environmental protection and restoration. In: Samui P, Kim D, Iyer NR, Chaudhary S (eds) New materials in civil engineering, 1st edn. Elsevier, pp 613–64110.1016/B978-0-12-818961-0.00018-1 ↗
6. Griffiths S, Sovacool BK, Del Rio DDF et al (2023) Decarbonizing the cement and concrete industry: a systematic review of socio-technical systems, technological innovations, and policy options. Renew Sustain Energy Rev 180:113291. https://doi.org/10.1016/j.rser.2023.11329110.1016/j.rser.2023.113291 ↗
7. Schneider M (2019) The cement industry on the way to a low-carbon future. Cem Concr Res 124:105792. https://doi.org/10.1016/j.cemconres.2019.10579210.1016/j.cemconres.2019.105792 ↗
8. Ansari N, Seifi A (2013) A system dynamics model for analyzing energy consumption and CO2 emission in Iranian cement industry under various production and export scenarios. Energy Policy 58:75–89. https://doi.org/10.1016/j.enpol.2013.02.04210.1016/j.enpol.2013.02.042 ↗
9. Naqi A, Jang JG (2019) Recent progress in green cement technology utilizing low-carbon emission fuels and raw materials: a review. Sustainability 11:537. https://doi.org/10.3390/su1102053710.3390/su11020537 ↗
10. Van Damme H, Houben H (2018) Earth concrete. Stab Revisit Cem Concr Res 114:90–102. https://doi.org/10.1016/j.cemconres.2017.02.03510.1016/j.cemconres.2017.02.035 ↗
11. Amin A, Liu X-H, Abbas Q, Hanif I, Vo XV (2021) Globalization, sustainable development, and variation in cost of power plant technologies: a perspective of developing economies. Environ Sci Pollut Res 28:11158–11169. https://doi.org/10.1007/s11356-020-10816-x10.1007/s11356-020-10816-x ↗
12. Biernacki JJ, Bullard JW, Sant G et al (2017) Cements in the 21st century: challenges, perspectives, and opportunities. J Am Ceram Soc 100:2746–2773. https://doi.org/10.1111/jace.1494810.1111/jace.14948 ↗
13. Juenger MC, Siddique R (2015) Recent advances in understanding the role of supplementary cementitious materials in concrete. Cem Concr Res 78:71–80. https://doi.org/10.1016/j.cemconres.2015.03.01810.1016/j.cemconres.2015.03.018 ↗
14. Du J, Meng W, Khayat KH et al (2021) New development of ultra-high-performance concrete (UHPC). Compos B Eng 224:109220. https://doi.org/10.1016/j.compositesb.2021.10922010.1016/j.compositesb.2021.109220 ↗
15. Zhang J, Qi Y, Lv T, Niu X, Tai B (2023) Effects of sodium dodecyl sulfate on nano carbon black-filled cement paste: performance and microstructure. J Market Res 24:1706–1715. https://doi.org/10.1016/j.jmrt.2023.03.05510.1016/j.jmrt.2023.03.055 ↗
16. Sani MM, Noorpoor A, Motlagh MS-P (2019) Optimal model development of energy hub to supply water, heating and electrical demands of a cement factory. Energy 177:574–592. https://doi.org/10.1016/j.energy.2019.03.04310.1016/j.energy.2019.03.043 ↗
17. Li M, Jia X, Wang L, Gao G, Feng X, Li C (2022) Research on modified carbon nanotubes in wastewater treatment. Catalysts 12:1103. https://doi.org/10.3390/catal1210110310.3390/catal12101103 ↗
18. Yao J, Li F, Zhou R, Guo C, Liu X, Zhu Y (2023) Phosphorous-doped carbon nanotube/reduced graphene oxide aerogel cathode enabled by pseudocapacitance for high energy and power zinc-ion hybrid capacitors. Chin Chem Lett. https://doi.org/10.1016/j.cclet.2023.10835410.1016/j.cclet.2023.108354 ↗
19. Valencia Zapata ME, Mina Hernandez JH, Grande Tovar CD et al (2019) Novel bioactive and antibacterial acrylic bone cement nanocomposites modified with graphene oxide and chitosan. Int J Mol Sci 20:2938. https://doi.org/10.3390/ijms2012293810.3390/ijms20122938 ↗
20. Gao Y, Jing H, Zhou Z, Chen W, Li L, Shi X (2020) Graphene oxide-assisted multi-walled carbon nanotube reinforcement of the transport properties in cementitious composites. J Mater Sci 55:603–618. https://doi.org/10.1007/s10853-019-04040-310.1007/s10853-019-04040-3 ↗
21. Zhang Y, Zhang G, Shi X, Gao Q, Huang F, Xiao R (2021) A flexible and strong reduced graphene oxide film for high-performance electromagnetic shielding. Compos Commun 28:100954. https://doi.org/10.1016/j.coco.2021.10095410.1016/j.coco.2021.100954 ↗
22. Liu L, Zhang Z, Li C et al (2020) Hydrate growth in quartzitic sands and implication of pore fractal characteristics to hydraulic, mechanical, and electrical properties of hydrate-bearing sediments. J Nat Gas Sci Eng 75:103109. https://doi.org/10.1016/j.jngse.2019.10310910.1016/j.jngse.2019.103109 ↗
23. Indukuri CSR, Nerella R, Madduru SRC (2019) Effect of graphene oxide on microstructure and strengthened properties of fly ash and silica fume based cement composites. Constr Build Mater 229:116863. https://doi.org/10.1016/j.conbuildmat.2019.11686310.1016/j.conbuildmat.2019.116863 ↗
24. Zhan K, Wang W, Li F et al (2023) Microstructure and properties of graphene oxide reinforced copper-matrix composite foils fabricated by ultrasonic assisted electrodeposition. Mater Sci Eng A 872:144995. https://doi.org/10.1016/j.msea.2023.14499510.1016/j.msea.2023.144995 ↗
25. Gao Y, Jing H, Zhou Z, Chen W, Du M, Du Y (2019) Reinforced impermeability of cementitious composites using graphene oxide-carbon nanotube hybrid under different water-to-cement ratios. Constr Build Mater 222:610–621. https://doi.org/10.1016/j.conbuildmat.2019.06.18610.1016/j.conbuildmat.2019.06.186 ↗
26. de Souza FB, Yao X, Gao W, Duan W (2022) Graphene opens pathways to a carbon-neutral cement industry. Sci Bull 67:5–8. https://doi.org/10.1016/j.scib.2021.08.01810.1016/j.scib.2021.08.018 ↗
27. Anwar A, Liu X, Zhang L (2023) Nano-cementitious composites modified with graphene oxide–a review. Thin-Walled Structures 183:110326. https://doi.org/10.1016/j.tws.2022.11032610.1016/j.tws.2022.110326 ↗
28. Chen Y, Zhang W, Zhen L, Li G (2023) Molecular dynamics study on the transport of water molecules and chloride ions in graphene oxide-modified cement composites. Compos Interfaces. https://doi.org/10.1080/09276440.2023.221562710.1080/09276440.2023.2215627 ↗
29. Zhang C, Wang W, Zhu Z, Shao L, Wan Y, Zhang Y (2023) Mechanical and microscopic properties of cement composite expansive soil with graphene oxide: ecofriendly modification material. Int J Geomech 23:04023071. https://doi.org/10.1061/IJGNAI.GMENG-857410.1061/IJGNAI.GMENG-8574 ↗
30. Fan L, Yao W (2022) Temperature dependence of interfacial bonding and configuration transition in graphene/hexagonal boron nitride containing grain boundaries and functional groups. Int J Mol Sci 23:1433. https://doi.org/10.3390/ijms2303143310.3390/ijms23031433 ↗
31. Gao Y, Yu Z, Cheng Z, Chen W, Zhang T, Wu J (2023) Influence of industrial graphene oxide on tensile behavior of cemented waste rock backfill. Constr Build Mater 371:130787. https://doi.org/10.1016/j.conbuildmat.2023.13078710.1016/j.conbuildmat.2023.130787 ↗
32. Zhu S, Fang Y, Guo Y, Ma X (2019) Preparation of nano-calcium silicate hydrate and its application in concrete. IOP Conf Ser Mater Sci Eng 631:022052. https://doi.org/10.1088/1757-899X/631/2/02205210.1088/1757-899X/631/2/022052 ↗
33. Land G, Stephan D (2018) The effect of synthesis conditions on the efficiency of CSH seeds to accelerate cement hydration. Cem Concr Compos 87:73–78. https://doi.org/10.1016/j.cemconcomp.2017.12.00610.1016/j.cemconcomp.2017.12.006 ↗
34. Szostak B, Golewski GL (2021) Rheology of cement pastes with siliceous fly ash and the CSH nano-admixture. Materials 14:3640. https://doi.org/10.3390/ma1413364010.3390/ma14133640 ↗
35. Liu Z, Meng W (2021) Fundamental understanding of carbonation curing and durability of carbonation-cured cement-based composites: a review. J Util 44:101428. https://doi.org/10.1016/j.jcou.2020.10142810.1016/j.jcou.2020.101428 ↗
36. Hou D, Zhang W, Sun M et al (2020) Modified lucas-washburn function of capillary transport in the calcium silicate hydrate gel pore: a coarse-grained molecular dynamics study. Cem Concr Res 136:106166. https://doi.org/10.1016/j.cemconres.2020.10616610.1016/j.cemconres.2020.106166 ↗
37. Long W-J, Ye T-H, Luo Q-L, Wang Y, Mei L (2019) Reinforcing mechanism of reduced graphene oxide on flexural strength of geopolymers: a synergetic analysis of hydration and chemical composition. Nanomaterials 9:1723. https://doi.org/10.3390/nano912172310.3390/nano9121723 ↗
38. Chintalapudi K, Pannem RMR (2021) Enhanced strength, microstructure, and thermal properties of Portland Pozzolana Fly ash-based cement composites by reinforcing graphene oxide nanosheets. J Build Eng 42:102521. https://doi.org/10.1016/j.jobe.2021.10252110.1016/j.jobe.2021.102521 ↗
39. Birenboim M, Nadiv R, Alatawna A et al (2019) Reinforcement and workability aspects of graphene-oxide-reinforced cement nanocomposites. Compos B Eng 161:68–76. https://doi.org/10.1016/j.compositesb.2018.10.03010.1016/j.compositesb.2018.10.030 ↗
40. Hou D, Zhu Y, Lu Y, Li Z (2014) Mechanical properties of calcium silicate hydrate (C–S–H) at nano-scale: a molecular dynamics study. Mater Chem Phys 146:503–511. https://doi.org/10.1016/j.matchemphys.2014.04.00110.1016/j.matchemphys.2014.04.001 ↗
41. Zhang C, Wang Y, Zhang X, Ding Y, Xu P (2021) Mechanical properties and microstructure of basalt fiber-reinforced recycled concrete. J Clean Prod 278:123252. https://doi.org/10.1016/j.jclepro.2020.12325210.1016/j.jclepro.2020.123252 ↗
42. Cho BH, Chung W, Nam BH (2020) Molecular dynamics simulation of calcium-silicate-hydrate for nano-engineered cement composites—a review. Nanomaterials 10:2158. https://doi.org/10.3390/nano1011215810.3390/nano10112158 ↗
43. Hou D, Qiao G, Wang P (2022) Load transfer mechanism at the calcium silicate hydrate/carbon nanotubes interface changed by carbon nanotubes surface modification investigated from atomic simulation. Appl Surf Sci 594:153487. https://doi.org/10.1016/j.apsusc.2022.15348710.1016/j.apsusc.2022.153487 ↗
44. Pellenq RJ-M, Kushima A, Shahsavari R et al (2009) A realistic molecular model of cement hydrates. Proc Natl Acad Sci 106:16102–16107. https://doi.org/10.1073/pnas.090218010610.1073/pnas.0902180106 ↗
45. Lin W, Zhang C, Fu J, Xin H (2018) Dynamic mechanical behaviors of calcium silicate hydrate under shock compression loading using molecular dynamics simulation. J Non-Cryst Solids 500:482–486. https://doi.org/10.1016/j.jnoncrysol.2018.09.00710.1016/j.jnoncrysol.2018.09.007 ↗
46. Gao Y, Jing H, Wu J, Fu G, Feng C, Chen W (2022) Molecular dynamics study on the influence of graphene oxide on the tensile behavior of calcium silicate hydrate composites. Mater Chem Phys 292:126881. https://doi.org/10.1016/j.matchemphys.2022.12688110.1016/j.matchemphys.2022.126881 ↗
47. Li J, Zheng Q (2022) The first experimental evidence for improved nanomechanical properties of calcium silicate hydrate by polycarboxylate ether and graphene oxide. Cem Concr Res 156:106787. https://doi.org/10.1016/j.cemconres.2022.10678710.1016/j.cemconres.2022.106787 ↗
48. Yang S, Wu J, Jing H et al (2023) Molecular mechanism of fly ash affecting performance of cemented backfill material. Int J Miner Metall Mater 30:1560–1572. https://doi.org/10.1007/s12613-023-2658-x10.1007/s12613-023-2658-x ↗
49. Thompson AP, Aktulga HM, Berger R et al (2022) LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput Phys Commun 271:108171. https://doi.org/10.1016/j.cpc.2021.10817110.1016/j.cpc.2021.108171 ↗
50. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33–38. https://doi.org/10.1016/0263-7855(96)00018-510.1016/0263-7855(96)00018-5 ↗
51. Stukowski A (2009) Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool. Modell Simul Mater Sci Eng 18:015012. https://doi.org/10.1088/0965-0393/18/1/01501210.1088/0965-0393/18/1/015012 ↗
52. Cygan RT, Liang J-J, Kalinichev AG (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J Phys Chem B 108:1255–1266. https://doi.org/10.1021/jp036328710.1021/jp0363287 ↗
53. Dauber-Osguthorpe P, Roberts VA, Osguthorpe DJ, Wolff J, Genest M, Hagler AT (1988) Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins Struct Funct Bioinform 4:31–47. https://doi.org/10.1002/prot.34004010610.1002/prot.340040106 ↗
54. Manzano H, Masoero E, Lopez-Arbeloa I, Jennings HM (2013) Shear deformations in calcium silicate hydrates. Soft Matter 9:7333–7341. https://doi.org/10.1039/C3SM50442E10.1039/C3SM50442E ↗
55. Yang H, Cui H, Tang W, Li Z, Han N, Xing F (2017) A critical review on research progress of graphene/cement based composites. Compos A Appl Sci Manuf 102:273–296. https://doi.org/10.1016/j.compositesa.2017.07.01910.1016/j.compositesa.2017.07.019 ↗
56. Du MR, Chen SJ, Duan WH, Chen WQ, Jing HW (2018) Role of multiwalled carbon nanotubes as shear reinforcing nanopins in quasi-brittle matrices. ACS Appl Nano Mater 1:1731–1740. https://doi.org/10.1021/acsanm.8b0016210.1021/acsanm.8b00162 ↗