Molecular simulation for prediction of mechanical properties of polylactic acid polymer for biotechnology applications

Subject Areas : Journal of Simulation and Analysis of Novel Technologies in Mechanical Engineering

Amin Mansouri ¹ , Ali Heidari ² , Fatemeh Karimian ³ , Amir Mohammad Gholami ⁴ , Mehran Latifi ⁵ , Sheyda Shahriari ⁶

1 - Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Isfahan, Iran
2 - Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Isfahan, Iran
3 - Biotechnology Department, Falavarjan Branch, Islamic Azad University, Isfahan Iran
4 - Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Isfahan, Iran
5 - Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Isfahan, 8514-3131, Iran
6 - Institute of Psychiatry, Psychiatry and Neuroscience, Kings College London, London, UK

Received: 2022-02-12 Accepted : 2022-04-12 Published : 2021-11-01

Keywords: Molecular dynamic, elastic modulus, Mechanical engineering, Mechanical simulation,

Abstract :

Development of materials for use in medicine and industries is one of the biggest challenges in research in materials science. Today, absorbable, biocompatible and biodegradable polymers have been identified to be used as alternative materials for biomedical applications. Among the biomaterials used in medical fields, polylactic acid (PLA) have been considered widely. This polymer obtained from completely renewable sources and due to their good physicochemical properties in various industries it is highly recommended. The purpose of this study was to introduce PLA mechanical properties using molecular dynamics (MDs) simulation. The special advantage of PLA over other polymers is its biodegradation, which is generally degraded by a single-step process involving a bacterial attack on the polymer itself. It is easily degraded in atmospheres with high humidity and temperatures of 50-70°C. However, at lower temperatures or lower humidity, the stability of PLA products is higher. The MD analysis indicates that the density value corresponds well to the experimental values. Based on the molecular model, the elastic modulus properties of the model were investigated. In this study, the average elastic modulus of the molecular PLA model was calculated to be about 2.2 GPa.

References:

 

• Saeedi, M. R., Morovvati, M. R., & Mollaei-Dariani, B. (2020). Experimental and numerical investigation of impact resistance of aluminum–copper cladded sheets using an energy-based damage model. Journal of the Brazilian Society of Mechanical Sciences and Engineering, 42(6), 1-24.


• Kardan-Halvaei, M., Morovvati, M. R., & Mollaei-Dariani, B. (2020). Crystal plasticity finite element simulation and experimental investigation of the micro-upsetting process of OFHC copper. Journal of Micromechanics and Microengineering, 30(7), 075005.


• Fazlollahi, M., Morovvati, M. R., & Mollaei Dariani, B. (2019). Theoretical, numerical and experimental investigation of hydro-mechanical deep drawing of steel/polymer/steel sandwich sheets. Proceedings of the Institution of Mechanical Engineers, Part B: Journal of Engineering Manufacture, 233(5), 1529-1546.


• Saeedi, M. R., Morovvati, M. R., & Alizadeh-Vaghasloo, Y. (2018). Experimental and numerical study of mode-I and mixed-mode fracture of ductile U-notched functionally graded materials. International Journal of Mechanical Sciences, 144, 324-340.


• Morovvati, M. R., & Mollaei-Dariani, B. (2018). The formability investigation of CNT-reinforced aluminum nano-composite sheets manufactured by accumulative roll bonding. The International Journal of Advanced Manufacturing Technology, 95(9), 3523-3533.


• Morovvati, M. R., & Dariani, B. M. (2017). The effect of annealing on the formability of aluminum 1200 after accumulative roll bonding. Journal of Manufacturing Processes, 30, 241-254.


• Morovvati, M. R., Lalehpour, A., & Esmaeilzare, A. (2016). Effect of nano/micro B4C and SiC particles on fracture properties of aluminum 7075 particulate composites under chevron-notch plane strain fracture toughness test. Materials Research Express, 3(12), 125026.


• Fatemi, A., Morovvati, M. R., & Biglari, F. R. (2013). The effect of tube material, microstructure, and heat treatment on process responses of tube hydroforming without axial force. The International Journal of Advanced Manufacturing Technology, 68(1), 263-276.


• Pourmoghadam, M. N., Esfahani, R. S., Morovvati, M. R., & Rizi, B. N. (2013). Bifurcation analysis of plastic wrinkling formation for anisotropic laminated sheets (AA2024–Polyamide–AA2024). Computational materials science, 77, 35-43.


• Morovvati, M. R., Fatemi, A., & Sadighi, M. (2011). Experimental and finite element investigation on wrinkling of circular single layer and two-layer sheet metals in deep drawing process. The International Journal of Advanced Manufacturing Technology, 54(1), 113-121.


• Morovvati, M. R., Mollaei-Dariani, B., & Haddadzadeh, M. (2010). Initial blank optimization in multilayer deep drawing process using GONNS. Journal of manufacturing science and engineering, 132(6).


• Fatemi, A., Biglari, F., & Morovvati, M. R. (2010). Influences of inner pressure and tube thickness on process responses of hydroforming copper tubes without axial force. Proceedings of the Institution of Mechanical Engineers, Part B: Journal of Engineering Manufacture, 224(12), 1866-1878.


• Talebi, M., Abbasi‐Rad, S., Malekzadeh, M., Shahgholi, M., Ardakani, A. A., Foudeh, K., & Rad, H. S. (2021). Cortical bone mechanical assessment via free water relaxometry at 3 T. Journal of Magnetic Resonance Imaging, 54(6), 1744-1751.


• Lucchini, R., Carnelli, D., Gastaldi, D., Shahgholi, M., Contro, R., & Vena, P. (2012). A damage model to simulate nanoindentation tests of lamellar bone at multiple penetration depth. In 6th European Congress on Computational Methods in Applied Sciences and Engineering, ECCOMAS 2012 (pp. 5919-5924).


• Fada, R., Shahgholi, M., & Karimian, M. (2021). Improving the mechanical properties of strontium nitrate doped dicalcium phosphate cement nanoparticles for bone repair application. Ceramics International, 47(10), 14151-14159.


• Monfared, R. M., Ayatollahi, M. R., & Isfahani, R. B. (2018). Synergistic effects of hybrid MWCNT/nanosilica on the tensile and tribological properties of woven carbon fabric epoxy composites. Theoretical and Applied Fracture Mechanics, 96, 272-284.


• Ayatollahi, M. R., Barbaz Isfahani, R., & Moghimi Monfared, R. (2017). Effects of multi-walled carbon nanotube and nanosilica on tensile properties of woven carbon fabric-reinforced epoxy composites fabricated using VARIM. Journal of Composite Materials, 51(30), 4177-4188.


• Kamarian, S., Bodaghi, M., Isfahani, R. B., Shakeri, M., & Yas, M. H. (2021). Influence of carbon nanotubes on thermal expansion coefficient and thermal buckling of polymer composite plates: Experimental and numerical investigations. Mechanics Based Design of Structures and Machines, 49(2), 217-232.


• Ayatollahi, M. R., Moghimi Monfared, R., & Barbaz Isfahani, R. (2019). Experimental investigation on tribological properties of carbon fabric composites: effects of carbon nanotubes and nano-silica. Proceedings of the Institution of Mechanical Engineers, Part L: Journal of Materials: Design and Applications, 233(5), 874-884.


• Kamarian, S., Bodaghi, M., Isfahani, R. B., & Song, J. I. (2020). A comparison between the effects of shape memory alloys and carbon nanotubes on the thermal buckling of laminated composite beams. Mechanics Based Design of Structures and Machines, 1-24.


• Barbaz-I, R. (2014). Experimental determining of the elastic modulus and strength of composites reinforced with two nanoparticles (Doctoral dissertation, Doctoral dissertation, MSc Thesis, School of Mechanical Engineering Iran University of Science and Technology, Tehran, Iran).


• Kamarian, S., Bodaghi, M., Isfahani, R. B., & Song, J. I. (2021). Thermal buckling analysis of sandwich plates with soft core and CNT-Reinforced composite face sheets. Journal of Sandwich Structures & Materials, 23(8), 3606-3644.


• Ghomi, F., Daliri, M., Godarzi, V., & Hemati, M. (2021). A novel investigation on characterization of bioactive glass cement and chitosan-gelatin membrane for jawbone tissue engineering. Journal of Nanoanalysis.


• Mirsasaani, S. S., Bahrami, M., & Hemati, M. (2016). Effect of Argon laser Power Density and Filler content on Physico-mechanical properties of Dental nanocomposites. Bull. Env. Pharmacol. Life Sci, 5, 28-36.


• Asadpoori, A., Keshavarzi, A., & Abedinzadeh, R. (2021). Parametric study of automotive shape memory alloy bumper beam subjected to low-velocity impacts. International journal of crashworthiness, 26(3), 322-327.


• Abedinzadeh, R. (2018). Study on the densification behavior of aluminum powders using microwave hot pressing process. The International Journal of Advanced Manufacturing Technology, 97(5), 1913-1929.


• Abedinzadeh, R., & Faraji Nejad, M. (2021). Effect of embedded shape memory alloy wires on the mechanical behavior of self-healing graphene-glass fiber-reinforced polymer nanocomposites. Polymer Bulletin, 78(6), 3009-3022.


• Abedinzadeh, R., Norouzi, E., & Toghraie, D. (2021). Experimental investigation of machinability in laser-assisted machining of aluminum-based nanocomposites. Journal of Materials Research and Technology, 15, 3481-3491.


• Moradi, A., Heidari, A., Amini, K., Aghadavoudi, F., & Abedinzadeh, R. (2021). Molecular modeling of Ti-6Al-4V alloy shot peening: the effects of diameter and velocity of shot particles and force field on mechanical properties and residual stress. Modelling and Simulation in Materials Science and Engineering, 29(6), 065001.


• Yarahmadi, A., Hashemian, M., Toghraie, D., Abedinzadeh, R., & Eftekhari, S. A. (2022). Investigation of mechanical properties of epoxy-containing Detda and Degba and graphene oxide nanosheet using molecular dynamics simulation. Journal of Molecular Liquids, 347, 118392.


• Abedinzadeh, R., Shirian, H., & Parhizkar, J. (2020). Study on the Wettability and Optical Properties of Polydimethylsiloxane-SiO2 Nano-composite Surfaces. ADMT Journal, 13(4), 21-29.


• Abedinzadeh, R., & Gorji, R. (2017). Micromachining the Aluminium Tubes Using Abrasive Finishing in Alternating Magnetic Field. Journal of Simulation and Analysis of Novel Technologies in Mechanical Engineering, 10(4), 5-14.


• Abedinzadeh, R., Sattari, M., & Toghraie, D. Experimental Analysis on Bending Behavior of Non‐Alloy Carbon Steel Sheets Using Laser Forming Process. steel research international.


• Aghadavoudi, F., Golestanian, H., & Tadi Beni, Y. (2017). Investigating the effects of resin crosslinking ratio on mechanical properties of epoxy‐based nanocomposites using molecular dynamics. Polymer Composites, 38, E433-E442.


• Moradi-Dastjerdi, R., & Aghadavoudi, F. (2018). Static analysis of functionally graded nanocomposite sandwich plates reinforced by defected CNT. Composite Structures, 200, 839-848.


• Dehkordi, R. B., Toghraie, D., Hashemian, M., Aghadavoudi, F., & Akbari, M. (2021). The effects of external force and electrical field on the agglomeration of Fe3O4 nanoparticles in electroosmotic flows in microchannels using molecular dynamics simulation. International Communications in Heat and Mass Transfer, 122, 105182.


• Hekmatifar, M., Toghraie, D., Mehmandoust, B., Aghadavoudi, F., & Eftekhari, S. A. (2020). Molecular dynamics simulation of the phase transition process in the atomic scale for Ar/Cu nanofluid on the platinum plates. International Communications in Heat and Mass Transfer, 117, 104798.


• Dehkordi, R. B., Toghraie, D., Hashemian, M., Aghadavoudi, F., & Akbari, M. (2020). Molecular dynamics simulation of ferro-nanofluid flow in a microchannel in the presence of external electric field: Effects of Fe3O4 nanoparticles. International Communications in Heat and Mass Transfer, 116, 104653.


• Aghadavoudi, F., Golestanian, H., & Zarasvand, K. A. (2019). Elastic behaviour of hybrid cross-linked epoxy-based nanocomposite reinforced with GNP and CNT: experimental and multiscale modelling. Polymer Bulletin, 76(8), 4275-4294.


• Farzinpour, M., Toghraie, D., Mehmandoust, B., Aghadavoudi, F., & Karimipour, A. (2020). Molecular dynamics simulation of ferronanofluid behavior in a nanochannel in the presence of constant and time-dependent magnetic fields. Journal of Thermal Analysis and Calorimetry, 141(6), 2625-2633.


• Aghadavoudi, F., Golestanian, H., & Tadi Beni, Y. (2018). Investigating the effects of CNT aspect ratio and agglomeration on elastic constants of crosslinked polymer nanocomposite using multiscale modeling. Polymer Composites, 39(12), 4513-4523.


• Aghadavoudi, F., & Tadi Beni, Y. (2016). Investigation of cnt defects on mechanical behavior of cross linked epoxy based nanocomposites by molecular dynamics. ADMT Journal, 9(1).


• Hekmatifar, M., Toghraie, D., Mehmandoust, B., Aghadavoudi, F., & Eftekhari, S. A. (2021). Molecular dynamics simulation of condensation phenomenon of nanofluid on different roughness surfaces in the presence of hydrophilic and hydrophobic structures. Journal of Molecular Liquids, 334, 116036.


• Moradi, A., Heidari, A., Amini, K., Aghadavoudi, F., & Abedinzadeh, R. (2021). Molecular modeling of Ti-6Al-4V alloy shot peening: the effects of diameter and velocity of shot particles and force field on mechanical properties and residual stress. Modelling and Simulation in Materials Science and Engineering, 29(6), 065001.


• Nasr Esfahani, M., Hashemian, M., & Aghadavoudi, F. (2022). The vibration study of a sandwich conical shell with a saturated FGP core. Scientific Reports, 12(1), 1-15.


• Mahale, R. S., Shamanth, V., Sharath, P. C., Shashanka, R., & Hemanth, K. (2021). A review on spark plasma sintering of duplex stainless steels. Materials Today: Proceedings, 45, 138-144.


• Chaudhari, V., Bodkhe, V., Deokate, S., Mali, B., & Mahale, R. (2019). Parametric optimization of TIG welding on SS 304 and MS using Taguchi approach. Int. Res. J. Eng. Technol, 6(5), 880-885.


• Kamble, P., & Mahale, R. (2016). Simulation and parametric study of clinched joint. Int Res J Eng Technol, 3(05), 2730-2734.


• Patil, A., Banapurmath, N., Hunashyal, A. M., Meti, V., & Mahale, R. (2022). Development and Performance analysis of Novel Cast AA7076-Graphene Amine-Carbon Fiber Hybrid Nanocomposites for Structural Applications. Biointerface Research in Applied Chemistry, 12(2), 1480-1489.


• Yadav, R. R., More, S. S., Mutekar, O. N., Mogal, A. L., & Mahale, R. S. (2019). Multilevel object sorting system using PLC controller. Int Res J Eng Technol (IRJET), 6(05), 1910.


• Ravishankar, S., & Mahale, R. (2015). A study on magneto rheological fluids and their applications. International Research Journal of Engineering and Technology, 2, 2023-2028.


• Nithin, S. K., Hemanth, K., Shamanth, V., Mahale, R. S., Sharath, P. C., & Patil, A. (2021). Importance of condition monitoring in mechanical domain. Materials Today: Proceedings.