Predicting Mechanical and Physical Properties Nanocomposites Using Molecular Dynamics for Biomedical Applications

Document Type : Research Article

Author

Department of Mechanical Engineering, Stevens Institute of Technology, Castle Point on Hudson, Hoboken, NJ, 07030, USA

Abstract

This study focuses on simulating bio-nanocomposite structures using polycaprolactone as the polymer matrix, reinforced with hydroxyapatite and titanium dioxide nanoparticles, both of which are biocompatible and biodegradable. To predict key mechanical and physical properties and reduce experimental costs and time, molecular dynamics simulations were employed. The validation process began by evaluating the mechanical properties, including Young’s modulus and Poisson’s ratio, and physical properties such as density, for the pure components: polycaprolactone, hydroxyapatite, and titanium dioxide. The results were compared with available experimental data. Following this, the study analyzed the nanocomposites containing different amounts of titanium dioxide (0%, 5%, 10%, 15%, and 20% by weight), while maintaining a constant total weight of 25% for hydroxyapatite and titanium dioxide, and 75% for polycaprolactone. In the simulation, the total composite weight was set at 8 grams, with 6 grams allocated to polycaprolactone. The findings show that increasing the titanium dioxide content significantly improves the nanocomposite’s mechanical properties due to the high stiffness of titanium. Specifically, compared to the sample without titanium dioxide, the addition of 20% titanium dioxide increased Young’s modulus, Poisson’s ratio, shear modulus, bulk modulus, and density by approximately 1.14, 3.01, 1.17, 5.99, and 14.85 times, respectively. To further verify these results, the stiffness matrix of the nanocomposites was computed using Materials Studio software.

Keywords

Main Subjects

References

  1. H.M. Gade, Exploring molecular dynamics investigations in PLA-based systems: A comprehensive review, Comput. Mater. Sci. 248 (2025) 113609.
  2. A. Farazin, H.A. Aghdam, M. Motififard, et al., A polycaprolactone bio-nanocomposite bone substitute fabricated for femoral fracture approaches: Molecular dynamic and micro-mechanical investigation, J. Nanoanalysis (2019).
  3. R.M. Eason, T.D. Sewell, Molecular dynamics simulations of the collapse of a cylindrical pore in the energetic material α-RDX, J. Dyn. Behav. Mater. 1 (2015) 423–438.
  4. R. Wang, H. Zhao, T. Yue, et al., Understanding thermal conductivity of polymer composites with hybrid fillers: A molecular dynamics simulation study, ACS Appl. Polym. Mater. 7 (2025) 878–888.
  5. R. Das, D. Kundu, Enlightenment of the dynamic behavior of norbornene–modified 'click' 4–arm polyethylene glycol hydrogel: Delving into framework properties and transport properties through molecular dynamics simulations, Comput. Mater. Sci. 247 (2025) 113516.
  6. A. Farazin, M. Mohammadimehr, Effect of different parameters on the tensile properties of printed polylactic acid samples by FDM: Experimental design tested with MD simulation, Int. J. Adv. Manuf. Technol. 118 (2022) 103–118.
  7. S. Tavasolikejani, A. Farazin, The effect of increasing temperature on simulated nanocomposites reinforced with SWBNNs and its effect on characteristics related to mechanics and physical attributes using the MD approach, Heliyon 9 (2023) e21022.
  8. S. Niknafs, M. Silani, F. Concli, R. Aghababaei, Numerical analysis of fatigue crack propagation using a coarse-grained molecular dynamics approach, Int. J. Solids Struct. (2025) 113245.
  9. W. Lv, J. Lv, J. Liu, et al., Sintering dynamic evolution and enhancement mechanism of nano-Cu/boron nitride composite matrix with excellent mechanical properties from the atomic perspective, Compos. Struct. 354 (2025) 118756.
  10. A. Eyvazian, C. Zhang, F. Musharavati, et al., Effects of appearance characteristics on the mechanical properties of defective SWCNTs: Using finite element methods and molecular dynamics simulation, Eur. Phys. J. Plus 136 (2021) 946.
  11. Y. Zhang, L.-C. Zhou, F.-C. Hou, et al., ReaxFF parameter optimization and reactive molecular dynamics simulation of cadmium metal, Chem. Phys. Lett. 862 (2025) 141864.
  12. O. Khan, I. Alsaduni, M. Parvez, A.K. Yadav, Enhancing hydrogen production using solar-driven photocatalysis with biosynthesized nanocomposites: A hybrid machine learning approach towards enhanced performance and sustainable environment, Int. J. Hydrogen Energy 102 (2025) 609–625.
  13. G. Lu, Z. Wang, Z. Yue, et al., A novel non-aqueous tertiary amine system for low energy CO2 capture developed via molecular dynamics simulation, Sep. Purif. Technol. 354 (2025) 128996.
  14. A. Farazin, M. Mohammadimehr, Computer modeling to forecast efficiency parameters of different sizes of graphene platelet, carbon, and boron nitride nanotubes: A molecular dynamics simulation, Comput. Concr. 27 (2021) 111.
  15. Z. Liu, R. Zha, Z. Tan, et al., Microstructural deformation behavior of laser shock peening Ni alloys: Experimental and molecular dynamics simulation investigations, Vacuum 232 (2025) 113848.
  16. A. Farazin, M. Mohammadimehr, Nano research for investigating the effect of SWCNTs dimensions on the properties of simulated nanocomposites: A molecular dynamics simulation, Adv. Nano Res. 9 (2020) 83–90.
  17. B.B. Vanani, M. Abbasi, M. Givi, Compressive behavior of octet lattice made by carbon fiber reinforced polymer composite hollow struts: Molecular dynamics simulation, Multiscale Multidiscip. Model. Exp. Des. 8 (2025) 2.
  18. H. Kiziltas, A.B. Ortaakarsu, Z. Bingol, et al., Chemical profiling by LC HRMS, antioxidant potential, enzyme inhibition, molecular docking and molecular dynamics simulations of Acantholimon acerosum, J. Mol. Struct. 1321 (2025) 140124.
  19. M. Farajifard, J.K. Yeganeh, Y. Zare, et al., Simulation of tensile strength for polymer hydroxyapatite nanocomposites by interphase and nanofiller dimensions, Polym. Compos. 45 (2024) 10234–10245.
  20. D.-W. Hong, Z.-T. Lai, T.-S. Fu, et al., The influences of polycaprolactone-grafted nanoparticles on the properties of polycaprolactone composites with enhanced osteoconductivity, Compos. Sci. Technol. 83 (2013) 64–71.
  21. M. Petousis, N. Michailidis, A. Korlos, et al., Biomedical composites of polycaprolactone/hydroxyapatite for bioplotting: Comprehensive interpretation of the reinforcement course, Polymers (Basel) 16 (2024) 2400.
  22. Z.S. Kazeroni, M. Telloo, A. Farazin, et al., A mitral heart valve prototype using sustainable polyurethane polymer: Fabricated by 3D bioprinter, tested by molecular dynamics simulation, AUT J. Mech. Eng. 5 (2021) 109–120.
  23. S. Tavasolikejani, A. Farazin, Fabrication and modeling of nanocomposites with bioceramic nanoparticles for rapid wound healing: An experimental and molecular dynamics investigation, Nanomedicine Res. J. 8 (2023) 412–429.
  24. M. Liu, H. Guo, J. Luo, et al., Investigation on the effect of metal cation radius on montmorillonite hydration: Combining experiments with molecular dynamics simulation, Sep. Purif. Technol. 353 (2025) 128474.
  25. F.S. Tokalı, H. Şenol, Ş. Ateşoğlu, et al., Exploring highly selective polymethoxy fenamate isosteres as novel anti-prostate cancer agents: Synthesis, biological activity, molecular docking, molecular dynamics, and ADME studies, J. Mol. Struct. 1319 (2025) 139519.
  26. A. Gupta, C. Dahale, S. Maiti, et al., Investigating surface composition of Ni-Mo alloys: A hybrid Monte Carlo/Molecular Dynamics approach, Solid State Commun. 397 (2025) 115841.
  27. T.B. Taha, A.A. Barzinjy, F.H.S. Hussain, T. Nurtayeva, Nanotechnology and computer science: Trends and advances, Memories - Mater. Devices, Circuits Syst. 2 (2022) 100011.
  28. A. Farazin, F. Aghadavoudi, M. Motififard, et al., Nanostructure, molecular dynamics simulation and mechanical performance of PCL membranes reinforced with antibacterial nanoparticles, J. Appl. Comput. Mech. 7 (2021) 1907–1915.
  29. A. Zarei, A. Farazin, Machine learning insights into the influence of carbon nanotube dimensions on nanocomposite properties: A comprehensive exploration, J. Comput. Appl. Mech. 55 (2024) 462–472.

30.  A. Farazin, M. Mohammadimehr, A. Ghorbanpour-Arani, Simulation of different carbon structures on  significant  mechanical and physical properties based on MDs method, Struct. Eng. Mech. 78 (2021) 691–702.

AUT Journal of Mechanical Engineering
Volume 9, Issue 3
July 2025
Pages 235-248

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