Modified carbon nanotubes in polymethylmethacrylate and polypropylene matrices: DFT modeling of electronic energy structure, creation technologies and application prospects (review)

This article presents a review of contemporary studies on the production of composite materials based on polymethyl methacrylate (PMMA) and polypropylene (PP) with improved properties. The formation of a coherent scientific understanding of the processes involved in producing nanocomposites underpins the development of next-generation materials. In such systems, conventional polymers serve as the matrix, while carbon nanotubes act as the conductive filler. The study of effects that arise from the introduction of ultra-small quantities of carbon nanoparticles is of key importance here: it is precisely these effects that enable a dramatic change in a wide range of polymer properties without significantly increasing material costs. Alongside experiments aimed at improving conductive polymers, multiscale modeling is playing an increasingly priority role. Computational experiments reduce development costs and predict the stability of materials under load, transforming modeling into a key driver of technological progress in the field of organic electronics. Confirming the effectiveness of computational methods, the authors of this article present the findings of their own research on the interaction mechanisms between the aforementioned polymers and single- and double-walled carbon nanotubes, which led to the creation of a composite polymer system. This research was conducted using a modern quantum-chemical method – density functional theory (DFT). Thus, the presented review not only summarizes existing achievements in the field of CNT/PMMA and CNT/PP composites, but also establishes a new methodological vector in which computational methods (particularly DFT) become an equal and, at early stages, a priority tool for designing nanocomposites with predictable properties.

1. Mishra AK. Conducting polymers: concepts and applications. Journal of Atomic, Molecular, Condensate and Nano Physics. 2018;5(2):159-193. DOI:10.26713/jamcnp.v5i2.842

2. Shadrov SP, Butt HA, Vildanova AR, Agafonova EE, et al. Carbon nanotube fibers as high-fidelity sensors for carbon nanotube/polymer nanocomposites. iScience. 2026;29(4):115498. DOI:10.1016/j.isci.2026.115498

3. Ze Y, Liu Y, Wang B, Yin H, et al. Carbon nanotube materials for future integrated circuit applications. Materials Today. 2024;79:97-111. DOI:10.1016/j.mattod.2024.07.008

4. Malaya EV, Savvin AI. Composite materials in modern aviation. Aktual'nye issledovaniya. 2022; 49(128):6-9. (In Russ.)

5. Chen J, Liu B, Gao X, Xu D. A review of the interfacial characteristics of polymer nanocomposites containing carbon nanotubes. RSC Advances. 2018;8(49):28048-28085. DOI:10.1039/C8RA04205E

6. Pour GB, Ashourifar H, Aval LF, Solaymani S. CNTs-supercapacitors: a review of electrode nanocomposites based on CNTs, graphene, metals, and polymers. Symmetry. 2023;15(6):1179. DOI:10.3390/sym15061179

7. Soni SK, Thomas B, Kar VR. A comprehensive review on CNTs and CNT-reinforced composites: syntheses, characteristics and applications. Materials Today Communications. 2020;25:101546. DOI:10.1016/j.mtcomm.2020.101546

8. Green MJ, Behabtu N, Pasquali M, Adams WW. Nanotubes as polymers. Polymer. 2009;50(21):4979-4997. DOI:10.1016/j.polymer.2009.07.044

9. Grady BP. Carbon nanotube-polymer composites: manufacture, properties and applications. New Jersey: Ballet; 2011. 352 p. DOI:10.1002/9781118084380

10. Yesil S, Bayram G. Poly(ethylene terephthalate)/carbon nanotube composites prepared with chemically treated carbon nanotubes. Polymer Engineering & Science. 2011;51(7):1286-1300. DOI:10.1002/pen.21938

11. Ribeiro B, Botelho EC, Costa ML, Bandeira CF. Carbon nanotube buckypaper reinforced polymer composites: a review. Polímeros. 2017;27(3):247-255. DOI:10.1590/0104-1428.03916

12. Koch W, Holthausen MC. A chemist’s guide to density functional theory. Wiley; 2001. DOI:10.1002/3527600043

13. Rahman MdM, Mustakim S, Ullah MH, Islam MR, et al. Carbon nanotube and conducting polymer reinforced biomaterials for flexible supercapacitor electrodes toward sustainable energy storage. Journal of Energy Storage. 2026;162:122060. DOI:10.1016/j.est.2026.122060

14. Ali A, Rahimian Koloor SS, Alshehri AH, Arockiarajan A. Carbon nanotube characteristics and enhancement effects on the mechanical features of polymer-based materials and structures – a review. Journal of Materials Research and Technology. 2023;24:6495-6521. DOI:10.1016/j.jmrt.2023.04.072

15. Ullah A, Hussain J, Waqar M, Humayun M, et al. Optimizing oxygen reduction efficiency with a robust nickel nitrogen-doped carbon nanotube catalyst for polymer electrolyte membrane fuel cells. Results in Chemistry. 2026;19:102918. DOI:10.1016/j.rechem.2025.102918

16. Elbakyan LS, Hayrapetyan DB, Mantashyan PA. DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction. Journal of Molecular Graphics and Modelling. 2025;136:108953. DOI:10.1016/j.jmgm.2025.108953

17. Chen Z, Nagase S, Hirsch A, Haddon RC, et al. Side-Wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study. Angewandte Chemie International Edition. 2004;43(12):1552-1554. DOI:10.1002/anie.200353087

18. Dinadayalane TC, Leszczynski J. Stone-Wales defects with two different orientations in (5, 5) single-walled carbon nanotubes: a theoretical study. Chemical Physics Letters. 2007;434(1-3):86-91. DOI:10.1016/j.cplett.2006.11.099

19. Budyka MF, Zyubina TS, Ryabenko AG, Lin SH, et al. Bond lengths and diameters of armchair single wall carbon nanotubes. Chemical Physics Letters. 2005;407(4-6):266-271. DOI:10.1016/j.cplett.2005.03.088

20. Zaporotskova IV, Vilkeeva DE, Elbakyan LS. Sensor activity of titanium dioxide nanotubes in relation to acetone molecules. Journal of Physics: Conference Series. 2021;1967(1):012048. DOI:10.1088/1742-6596/1967/1/012048

21. Kumar S, Sharma A, Cherwoo L, Thombare N, et al. DFT study on the polymerization mechanism of aleuritic acid and jalaric acid in shellac molecule. Kuwait Journal of Science. 2024;51(1):100138. DOI:10.1016/j.kjs.2023.10.005

22. Akman F, Çankaya N. A study of experimental and theoretical analysis of N-cyclohexylmethacrylamide monomer based on DFT and HF computations. Pigment & Resin Technology. 2016;45(5):301-307. DOI:10.1108/PRT-04-2015-0039

23. Gao Y, Zhang J, Liang J, Yuan D, et al. Research progress of poly(methyl methacrylate) microspheres: preparation, functionalization and application. European Polymer Journal. 2022;175:111379. DOI:10.1016/j.eurpolymj.2022.111379

24. Jain P, Thakor S, Joshi A, Chauhan KV, et al. Machine learning-driven analysis of dielectric response in polymethyl methacrylate nanocomposites reinforced with multi-walled carbon nanotubes. Journal of Materials Science: Materials in Electronics. 2024;35(20):1419. DOI: 10.1007/s10854-024-13188-x

25. Jindal P, Sain M, Kumar N. Mechanical characterization of PMMA/MWCNT composites under static and dynamic loading conditions. Materials Today: Proceedings. 2015;2(4-5):1364-1372. DOI:10.1016/j.matpr.2015.07.055

26. Mohamadian N, Ramhormozi MZ, Wood DA, Ashena R. Reinforcement of oil and gas wellbore cements with a methyl methacrylate/carbon-nanotube polymer nanocomposite additive. Cement and Concrete Composites. 2020;114:103763. DOI:10.1016/j.cemconcomp.2020.103763

27. David OB, Banks-Sills L, Aboudi J, Fourman V, et al. Evaluation of the mechanical properties of PMMA reinforced with carbon nanotubes – experiments and modeling. Experimental Mechanics. 2014;54(2):175-186. DOI:10.1007/s11340-013-9792-8

28. Navidfar A, Azdast T, Karimzad Ghavidel A. Influence of processing condition and carbon nanotube on mechanical properties of injection molded multi-walled carbon nanotube/poly(methyl methacrylate) nanocomposites. Journal of Applied Polymer Science. 2016;133(31):43738. DOI:10.1002/app.43738

29. Yuan H, Xiong Y, Shen Q, Luo G, et al. Synthesis and electromagnetic absorbing performances of CNTs/PMMA laminated nanocomposite foams in X-band. Composites Part A: Applied Science and Manufacturing. 2018;107:334-341. DOI:10.1016/j.compositesa.2018.01.024

30. Zhou D, Yu Z, Yuan H, Luo G, et al. Achieving wideband electromagnetic wave absorbing performance for PMMA-based composites foam by designing the alternating directional (Ad) microporous structure. Materials Today Advances. 2023;19:100395. DOI: 10.1016/j.mtadv.2023.100395

31. Liu H, Yang Y, Tian N, You C, et al. Foam-structured carbon materials and composites for electromagnetic interference shielding: design principles and structural evolution. Carbon. 2024;217:118608. DOI: 10.1016/j.carbon.2023.118608

32. Zhou D, Yuan H, Yu Z, Guo W, et al. Broadband electromagnetic absorbing performance by constructing alternate gradient structure (AGS) for PMMA-based foams. Composites Part A: Applied Science and Manufacturing. 2021;149:106578. DOI:10.1016/j.compositesa.2021.106557

33. Tan WK, Matsubara Y, Yokoi A, Kawamura G, et al. Transparent conductive polymer composites obtained via electrostatically assembled carbon nanotubes-poly (methyl methacrylate) composite particles. Advanced Powder Technology. 2022;33(4):103528. DOI:10.1016/j.apt.2022.103528

34. Muhammad Imran S, Go GM, Hussain M, Al-Harthi MA. Multiwalled carbon nanotube-coated poly-methyl methacrylate dispersed thermoplastic polyurethane composites for pressure-sensitive applications. Macromol. 2022;2(2):211-224. DOI:10.3390/macromol2020014

35. Blokhin A, Stolyarov R, Burmistrov I, Gorshkov N, et al. Increasing electrical conductivity of PMMA-MWCNT composites by gas phase iodination. Composites Science and Technology. 2021;214:108972. DOI:10.1016/j.compscitech.2021.108972

36. Kuromatsu S, Watanabe T, Nonoguchi Y, Suga R, et al. Single-wall carbon nanotube-based flexible monopole antenna fabricated using poly (methyl methacrylate)-supported transfer technique. In: 2022 Asia-Pacific Microwave Conference (APMC). Yokohama, Japan: IEEE; 2022. p. 866-868. DOI:10.23919/APMC55665.2022.9999853

37. Ziani D, Belkheir M, Rouissat M, Mokaddem A. Design optimization for microstrip antennas based on polymethyl methacrylate (PMMA) substrate and carbon nanotube (CNT) conductive material in sub-6 Ghz band. Beni-Suef University Journal of Basic and Applied Sciences. 2024;13(1):26. DOI:10.1186/s43088-024-00486-w

38. Patrignani M, Juan J, Nagel O, Reimers W, et al. The adsorption of CO and NO on (8,0) SWCNT decorated with transition metals: a DFT study as a possible gas sensor. Powder Technology. 2024;438:119691. DOI: 10.1016/j.powtec.2024.119691

39. Islam MdA, Hossain N, Ahsan Z, Rana M, et al. DFT insights into the mechanical properties of NMs. Results in Surfaces and Interfaces. 2025;18:100417. DOI: 10.1016/j.rsurfi.2025.100417

40. Krunić D, Armaković S, Bilić A, Armaković SJ, et al. Understanding the interactions between PMMA polymer and common industrial gasses: a computational xTB, DFT, SAPT and MD study. Molecular Physics. 2025;123(17):e2456108. DOI: 10.1080/00268976.2025.2456108

41. Krunić D, Armaković S, Yang Y, Bilić A, et al. Multiscale atomistic insights into interactions between PMMA and environmentally relevant β-blockers in an aqueous environment. Molecular Simulation. 2026;

42. (8):646-661. DOI:10.1080/08927022.2026.2659203

43. Raj A, Alvi SMAA, Islam K, Motalab M, et al. An atomistic study of the tensile deformation of carbon nanotube-polymethylmethacrylate composites. Polymers. 2023;15(13):2956. DOI:10.3390/polym15132956

44. Zaporotskova IV, Elbakyan LS. Obtaining new dental materials reinforced with carbon nanotubes. In: Advanced Technologies, Equipment, and Analytical Systems for Materials Science and Nanomaterials: Proceedings of the XI International Conference, Kursk, May 13-15, 2014. Kursk: Southwestern State University; 2014. p. 325–326.

45. Zaporotskova IV, Elbakyan LS. New dental materials reinforced by carbon nanotubes: the technology of obtaining and the study of properties. Vestnik Volgogradskogo gosudarstvennogo universiteta. Innovatsionnaya deyatel′nost′. 2014;6(15):87-94. DOI: 10.15688/jvolsu10.2014.6.8 (In Russ.)

46. Zaporotskova IV, Elbakyan LS. The possibility of creating polymer nanocomposites based on methacrylic acid by reinforcing them with carbon nanotubes. Yevraziyskiy Soyuz Uchenykh. Seriya: Tekhnicheskiye i fiziko-matematicheskiye nauki. 2014:39-42. (In Russ.)

47. Elbakyan L, Zaporotskova I. Experimental and DFT study of the conductive properties of PMMA composite material by doping with carbon nanotubes. Nano-Structures & Nano-Objects. 2025;44:101568. DOI: 10.1016/j.nanoso.2025.101568

48. Zaporotskova IV, Elbakyan LS. The mechanism of interaction of esters of methacrylic acid with carbon nanotubes to create a new polymer composite material. Journal of Nano- and Electronic Physics. 2016;8(3):03047-1-03047-3. DOI:10.21272/jnep.8(3).03047

49. Elbakyan LS, Zaporotskova IV, Vilkeeva DE. The mechanism of getting new composite polymer materials with improved hardness properties. Key Engineering Materials. 2021;887:85-90. DOI:10.4028/www.scientific.net/KEM.887.85

50. Elbakyan LS, Zaporotskova IV. Investigation of the effect of boron substitution impurities in carbon nanotubes on the interaction of polymethylmethacrylate with borocarbon nanotubes. Fiziko-khimicheskiye aspekty izucheniya klasterov, nanostruktur i nanomaterialov. 2025;17:906-915. DOI:10.26456/pcascnn/2025.17.906 (In Russ).

51. Hossain MdT, Shahid MdA, Mahmud N, Habib A, et al. Research and application of polypropylene: a review. Discover Nano. 2024;19(1):2. DOI:10.1186/s11671-023-03952-z

52. Patil J, Patil H, Sankpal R, Rathod D, et al. Studies on mechanical and thermal performance of carbon nanotubes/polypropylene nanocomposites. Materials Today: Proceedings. 2021;46:7182-7186. DOI:10.1016/j.matpr.2020.11.452

53. Sahli M, Barrière T, Roazard X, Assoul M. Investigating mechanical, thermal and rheological properties of polypropylene/carbon nanotubes composites. Microsystem Technologies. 2020;26(9):3023-3027. DOI: 10.1007/s00542-020-04833-6

54. Bisht PS, Arora G, Pathak H. Strain-rate sensitivity analysis of microwave processed polypropylene-carbon nanotube composites. Journal of Engineering Research. 2026;14(1):237-245. DOI:10.1016/j.jer.2024.04.022

55. Thangavel S, Rajkumar D S, Jagadesh P. The impact of multi walled carbon nanotubes on the mechanical properties of polypropylene fibre reinforced concrete. Case Studies in Construction Materials. 2026;24:e05949. DOI:10.1016/j.cscm.2026.e05949

56. Hassanzadeh-Aghdam MK, Mahmoodi MJ, Ansari R. Creep performance of CNT polymer nanocomposites -An emphasis on viscoelastic interphase and CNT agglomeration. Composites Part B: Engineering. 2019;168:274-281. DOI:10.1016/j.compositesb.2018.12.093

57. Wu C, Wu R, Tam L ho. The creep behavior of semicrystalline carbon nanotube/polypropylene nanocomposite: a coarse-grained molecular study. Polymer Degradation and Stability. 2022;196:109834. DOI: 10.1016/j.polymdegradstab.2022.109834

58. Sabet M. Enhancing the thermal and crystallization properties of polypropylene through carbon nanotube integration: a comprehensive investigation. Iranian Polymer Journal. 2024;33(6):727-741. DOI: 10.1007/s13726-024-01278-w

59. Li Y, Lin J, Gao Y, Su Y. Regulation mechanism of hard-elastic behavior of polypropylene fibers by multiwalled carbon nanotubes. Journal of Applied Polymer Science. 2025;142(47):e57825. DOI:10.1002/app.57825

60. Ameli A, Nofar M, Park CB, Pötschke P, et al. Polypropylene/carbon nanotube nano/microcellular structures with high dielectric permittivity, low dielectric loss, and low percolation threshold. Carbon. 2014;71:206-217. DOI:10.1016/j.carbon.2014.01.031

61. Gulrez SKH, Ali Mohsin ME, Shaikh H, Anis A, et al. A review on electrically conductive polypropylene and polyethylene. Polymer Composites. 2014;35(5):900-914. DOI:10.1002/pc.22734

62. Zhao K, Li S, Huang M, Shi X, et al. Remarkably anisotropic conductive MWCNTs/polypropylene nanocomposites with alternating microlayers. Chemical Engineering Journal. 2019;358:924-935. DOI:10.1016/

63. j.cej.2018.10.078

64. Li C, Jiao Z, Xiong L, Yang W. Electrical conductivity of carbon nanotube/polypropylene composites prepared through microlayer extrusion technology. Journal of Polymer Engineering. 2017;37(8):795-804. DOI: 10.1515/polyeng-2016-0040

65. Bauhofer W, Kovacs JZ. A review and analysis of electrical percolation in carbon nanotube polymer composites. Composites Science and Technology. 2009;69(10):14861498. DOI:10.1016/j.compscitech.2008.06.018

66. Tiwari SKr, Mishra J, Hatui G, Nayak GC. Conductive polymer composites based on carbon nanomaterials. In: Kumar V, Kalia S, Swart HC. (eds). Conducting Polymer Hybrids. Cham: Springer International Publishing; 2017. p. 117-142. DOI: 10.1007/978-3-319-46458-9_4

67. Stanciu NV, Stan F, Sandu IL, Fetecau C, et al. Thermal, rheological, mechanical, and electrical properties of polypropylene/multi-walled carbon nanotube nanocomposites. Polymers. 2021;13(2):187. DOI:10.3390/polym13020187

68. Kang D, Hwang S, Jung B, Shim J. Characterizations of polypropylene/single-walled carbon nanotube nanocomposites prepared by the novel melt processing technique with a controlled residence time. Processes. 2021;9(8):1395. DOI:10.3390/pr9081395

69. Wang J, Kazemi Y, Wang S, Hamidinejad M, et al. Enhancing the electrical conductivity of PP/CNT nanocomposites through crystal-induced volume exclusion effect with a slow cooling rate. Composites Part B: Engineering. 2020;183:107663. DOI:10.1016/j.compositesb.2019.107663

70. Zaccone M, Armentano I, Cesano F, Scarano D, et al. Effect of injection molding conditions on crystalline structure and electrical resistivity of PP/MWCNT nanocomposites. Polymers. 2020;12(8):1685. DOI:10.3390/polym12081685

71. Alimoradi Y, Nourisefat M, Farzaneh A, Nazokdast H. Concurrent effect of shear flow and CNT presence on crystallization behavior and electrical properties of polypropylene based nanocomposites: a comprehensive structure-property investigation. Journal of Composite Materials. 2024;58(13):1589-1604. DOI: 10.1177/00219983241245998

72. Guo Y, Zhang D, Zhang X, Wu Y. Thermal properties and mechanical behavior of functionalized carbon nanotube-filled polypropylene composites using molecular dynamics simulation. Materials Today Communications. 2023;37:107510. DOI:10.1016/j.mtcomm.2023.107510

73. Wu C, Wu R, Tam L ho. Coarse-grained molecular simulation of the effects of carbon nanotube dispersion on the mechanics of semicrystalline polymer nanocomposites. Nanotechnology. 2021;32(32):325705. DOI:10.1088/1361-6528/abf458

74. Zaporotskova IV, Elbakyan LS, Vilkeeva DE. Strengthening of polymer ropes based on polypropylene with carbon nanotubes. Journal of Physics: Conference Series. 2021;1967(1):012047. DOI:10.1088/1742-6596/1967/1/012047

75. Elbakyan LS, Zaporotskova IV. Polypropylene modified with carbon nanomaterials: structure, properties and application (a review). Polymers. 2025;17(4):517. DOI:10.3390/polym17040517

76. Elbakyan LS, Zaporotskova IV. Mechanism for creating a composite based on polypropylene modified with carbon nanotubes of various layer degree. Izvestiya vysshikh uchebnykh zavedeniy. Materialy elektronnoy tekhniki. 2025;28(1):15-24. DOI:10.17073/1609-3577j.met202501.646 (In Russ.)