Thermomechanical Properties of the Polymeric Nanocomposite Predicted by Molecular Dynamics
محورهای موضوعی : composite materialsMajid Hadipeykani 1 , farshid Aghadavoudi 2 , Davood Toghraie 3
1 - Department of Mechanical Engineering, Khomeinishahr Branch,
Islamic Azad University, Khomeinishahr, Iran
2 - Department of Mechanical Engineering, Khomeinishahr Branch,
Islamic Azad University, Khomeinishahr, Iran
3 - Department of Mechanical Engineering, Khomeinishahr Branch,
Islamic Azad University, Khomeinishahr, Iran
کلید واژه: molecular dynamics, nanocomposite, Epoxy, Thermomechanical Property, CNT,
چکیده مقاله :
A molecular dynamics simulation study is employed to investigate the elastic and basic thermal properties of thermoset polymer based nanocomposite sample reinforced by CNT. The COMPASS force filed was used to construct the simulation box. The simulation box contains the cured epoxy resin molecules obtained from cross linking process of DGEBA and DETA which were located around the CNT (10,10). NVT and NPT ensembles were performed to equilibrate the system and convergence of temperature, energy and density have been checked. The elastic constants of molecular sample of nanocomposite were determined based on stiffness matrix and compared with the molecular results of pure resin. The results show that the Young's modulus in the transverse direction of nanocomposite model is less than that in longitudinal direction indicating the transversely isotropic behaviour at atomic scale. Glass transition temperature (Tg) and coefficient of thermal expansion (CTE) were calculated through the linear fitting of density-temperature diagram for the CNT-reinforced nanocomposite model. Atomistic simulation results showed decrease in Tg and CTE comparing to the pure epoxy. Moreover, the simulation results were compared with the measured values and good agreements are observed.
[1] Heydary, H. A., et al., Electrospun of Polymer/Bioceramic Nanocomposite as a New Soft Tissue for Biomedical Applications, Journal of Asian Ceramic Societies, Vol. 3, No. 4, 2015, pp. 417-425.
[2] Atrian, A., Nourbakhsh, S. H., Mechanical Behavior of Al-SiC np Nanocomposite Fabricated by Hot Extrusion Technique, International Journal of Advanced Design & Manufacturing Technology, Vol. 11, No. 1, 2018.
[3] Thostenson, E. T., Li, C., and Chou, T. W., Nanocomposites in context, Composites Science and Technology, Vol. 65, No. 3, 2005, pp. 491-516.
[4] Valavala, P., Odegard, G., Modeling Techniques for Determination of Mechanical Properties of Polymer Nanocomposites, Rev. Adv. Mater. Sci, VoL. 9, No. 34, 2005, pp. 44.
[5] Baur, J., Silverman, E., Challenges and Opportunities in Multifunctional Nanocomposite Structures for Aerospace Applications, MRS Bulletin, Vol. 32, No. 4, 2007, pp. 328-334.
[6] Sahmani, S., et al., Analytical and Experimental Analyses for Mechanical and Biological Characteristics of Novel Nanoclay Bio-Nanocomposite Scaffolds Fabricated via Space Holder Technique, Applied Clay Science, Vol. 165, 2018, pp. 112-123.
[7] Sheikhi, M., Shamsolhoseinian, H., and Moradi-Dastjerdi, R., Investigation on Stress Distribution of Functionally Graded Nanocomposite Cylinders Reinforced by Carbon Nanotubes in Thermal Environment, International Journal of Advanced Design & Manufacturing Technology, Vol. 9, No. 2, 2016.
[8] Aghadavoudi, F., Golestanian, H., and Tadi Beni, Y., Investigating the Effects of CNT Aspect Ratio and Agglomeration on Elastic Constants of Crosslinked Polymer Nanocomposite using Multiscale Modeling, Polymer Composites, Vol. 39, No. 12, 2018, pp. 4513-4523.
[9] Zarasvand, K. A., Golestanian, H., Experimental and Numerical Determination of Compressive Mechanical Properties of Multi-Walled Carbon Nanotube Reinforced Polymer, Journal of Polymer Engineering, Vol. 37, No. 4, 2017, pp. 421-431.
[10] Mirzaalian, M., Aghadavoudi, F., and Moradi-Dastjerdi, R., Bending Behavior of Sandwich Plates with Aggregated CNT-Reinforced Face Sheets, Journal of Solid Mechanics, Vol, 11, No. 1, 2019, pp. 26-38.
[11] Aghadavoudi, F., Golestanian, H., and Zarasvand, K. A., Elastic Behaviour of Hybrid Cross-Linked Epoxy-Based Nanocomposite Reinforced with GNP and CNT: Experimental and Multiscale Modelling, Polymer Bulletin, 2018, pp. 1-20.
[12] Farhadinia, M., Arab, B., and Jam, J., Mechanical Properties of CNT-Reinforced Polymer Nano-composites: A Molecular Dynamics Study, Mechanics of Advanced Composite Structures, Vol. 3, No. 2, 2016, pp. 113-121.
[13] Fasanella, N., Sundararaghavan, V., Atomistic Modeling of Thermomechanical Properties of SWNT/Epoxy Nanocomposites, Modelling and Simulation in Materials Science and Engineering, Vol. 23, No. 6, 2015, pp. 065003.
[14] Tam, L. H., Lau, D., A Molecular Dynamics Investigation on the Cross-Linking and Physical Properties of Epoxy-Based Materials, RSC Advances, Vol. 4, No. 62, 2014, pp. 33074-33081.
[15] Yang, S., Qu, J., Computing Thermomechanical Properties of Crosslinked Epoxy by Molecular Dynamic Simulations, Polymer, Vol. 53, No. 21, 2012, pp. 4806-4817.
[16] Mortazavi, B., et al., Experimental and Multiscale Modeling of Thermal Conductivity and Elastic Properties of PLA/Expanded Graphite Polymer Nanocomposites, Thermochimica Acta, Vol. 552, 2013, pp. 106-113.
[17] Sundararaghavan, V., Kumar, A., Molecular Dynamics Simulations of Compressive Yielding in Cross-Linked Epoxies in the Context of Argon Theory, International Journal of Plasticity, Vol. 47, 2013, pp. 111-125.
[18] Xiong, Q., Meguid, S., Atomistic Investigation of the Interfacial Mechanical Characteristics of Carbon Nanotube Reinforced Epoxy Composite, European Polymer Journal, Vol. 69, 2015, pp. 1-15.
[19] Zhang, W., et al., Molecular Simulation and Experimental Analysis on Thermal and Mechanical Properties of Carbon Nanotube/Epoxy Resin Composites with Different Curing Agents at High‐Low Temperature, Polymer Composites, Vol. 39, No. 2, 2018, pp. E945-E954.
[20] Kafash, H. A., Beryani, N. N., and Daneshmand, S., Modeling and Simulation of Nano Structures with Using Molecular Dynamics, 2009.
[21] Aghadavoudi, F., Golestanian, H., and Beni, Y. T., Investigation of CNT Defects on Mechanical Behavior of Cross linked Epoxy Based Nanocomposites by Molecular Dynamics, Int J Adv Design Manuf Technol, Vol. 9, No. 1, 2016, pp. 137-146.
[22] Moradi Dastjerdi, R., Aghadavoudi, F., Static Analysis of Functionally Graded Nanocomposite Sandwich Plates Reinforced by Defected CNT, Composite Structures, Vol. 200, 2018, pp. 839-848.
[23] Yang, X., et al., Molecular Dynamics Studies of the Mechanical Behaviors and Thermal Conductivity of the DGEBA/MTHPA/CNB Composites, Composites Part B: Engineering, Vol. 164, 2019, pp. 659-666.
[24] Rahimian Koloor, S. M., et al., On the Behavior of Isolated and Embedded Carbon Nano-Tubes in a Polymeric Matrix, Materials Research Express, Vol. 5, No. 2, 2018, pp. 025019.
[25] Shokuhfar, A., Arab, B., The Effect of Cross Linking Density on the Mechanical Properties and Structure of the Epoxy Polymers: Molecular Dynamics Simulation, Journal of Molecular Modeling, Vol. 19, No. 9, 2013, pp. 3719-3731.
[26] Sun, H., Ren, P., and Fried, J., The Compass Force Field: Parameterization and Validation for Phosphazenes, Computational and Theoretical Polymer Science, Vol. 8, No. 1-2, 1998, pp. 229-246.
[27] Islam, M. Z., Mahboob, M., and Lowe, R. L., Mechanical Properties of Defective Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Simulation Study, Polymer Composites, Vol. 37, No. 1, 2016, pp. 305-314.
[28] Mahboob, M., Islam, M. Z., Molecular Dynamics Simulations of Defective CNT-Polyethylene Composite Systems, Computational Materials Science, Vol. 79, 2013, pp. 223-229.
[29] Tack, J. L., Ford, D. M., Thermodynamic and Mechanical Properties of Epoxy Resin DGEBF Crosslinked with DETDA by Molecular Dynamics, Journal of Molecular Graphics and Modelling, Vol. 26, No. 8, 2008, pp. 1269-1275.
[30] Arab, B., Shokuhfar, A., Molecular Dynamics Simulation of Cross-Linked Epoxy Polymers: the Effect of Force Field on the Estimation of Properties, 2013.
[31] Wang, S., et al., Effect of Nanotube Functionalization on the Coefficient of Thermal Expansion of Nanocomposites, Advanced Functional Materials, Vol. 17, No. 1, 2007, pp. 87-92.
