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<p>Bone tissue engineering relies on the development of synthetic extracellular matrices to promote tissue regeneration. Polymer-ceramic composites, when used as biomaterials in 3D printing, hold significant promise in mimicking the mechanical properties and biological functionality of natural bone. This study explores the molecular dynamics (MD) simulations of polymer binders in combination with ceramic materials, aiming to understand their behavior and mechanical properties crucial for tissue engineering applications. The study investigates the cohesive energy density, Young’s modulus, fracture strength, and Cauchy pressure of twelve polymer-ceramic composite combinations, comprising poly-vinyl alcohol (PVA), poly acrylo-nitrile (PAN), poly vinyl acetate (PVAc), poly vinyl pyrrolidone (PVP), polymethyl methacrylate (PMMA), and poly-acrylic acid (PAA) binders, each paired with hydroxyapatite (HA), tricalcium phosphate (TCP), magnesium oxide (MgO), and zirconium oxide (ZrO) ceramics. The results revealed that the highest Young’s modulus (131.246 GPa) was observed in the HA/PVP composite, while the lowest was found in TCP/PAN (6.264 GPa). In terms of fracture strength, MgO/PVP exhibited the highest value (51.45&#xa0;MPa), whereas ZrO/PAA showed the lowest (6.923&#xa0;MPa). These findings provide valuable insights into the influence of binder selection on the mechanical properties of ceramic-based composites, guiding future strategies for bioprinting applications in bone tissue engineering.</p>

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Molecular dynamics simulation of polymer-ceramic composites for the prediction of mechanical properties by investigating the role of binders in 3D printing applications

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月29日

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  • Bhupesh Sarode,
  • A. M. Kuthe,
  • Ankush Bhishnurkar,
  • Ashutosh Bagde,
  • Anand Kumar Koppu

摘要

Bone tissue engineering relies on the development of synthetic extracellular matrices to promote tissue regeneration. Polymer-ceramic composites, when used as biomaterials in 3D printing, hold significant promise in mimicking the mechanical properties and biological functionality of natural bone. This study explores the molecular dynamics (MD) simulations of polymer binders in combination with ceramic materials, aiming to understand their behavior and mechanical properties crucial for tissue engineering applications. The study investigates the cohesive energy density, Young’s modulus, fracture strength, and Cauchy pressure of twelve polymer-ceramic composite combinations, comprising poly-vinyl alcohol (PVA), poly acrylo-nitrile (PAN), poly vinyl acetate (PVAc), poly vinyl pyrrolidone (PVP), polymethyl methacrylate (PMMA), and poly-acrylic acid (PAA) binders, each paired with hydroxyapatite (HA), tricalcium phosphate (TCP), magnesium oxide (MgO), and zirconium oxide (ZrO) ceramics. The results revealed that the highest Young’s modulus (131.246 GPa) was observed in the HA/PVP composite, while the lowest was found in TCP/PAN (6.264 GPa). In terms of fracture strength, MgO/PVP exhibited the highest value (51.45 MPa), whereas ZrO/PAA showed the lowest (6.923 MPa). These findings provide valuable insights into the influence of binder selection on the mechanical properties of ceramic-based composites, guiding future strategies for bioprinting applications in bone tissue engineering.