A molecular dynamics simulation study to investigate the effect of C60 on thermo- mechanical and elastic properties of DGEBA/DETA nanocomposites

Dhritiman TALUKDAR; Sudipta HALDER; Subhankar DAS; M.S. GOYAT; Abhishek Kumar  MISHRA

doi:10.55713/jmmm.v32i3.1265

ผู้แต่ง

Dhritiman TALUKDAR Department of Mechanical Engineering, National Institute of Technology Silchar, Silchar-788010, Assam, India
Sudipta HALDER Department of Mechanical Engineering, National Institute of Technology Silchar, Silchar-788010, Assam, India.; Alabama Transportation Institute, The University of Alabama, Tuscaloosa, AL 35487, USA; Aerospace Engineering and Mechanics, Center for Advanced Vehicle Technologies, The University of Alabama, Tuscaloosa, AL 35487, USA
Subhankar DAS Department of Mechanical Engineering, National Institute of Technology Silchar, Silchar-788010, Assam, India.; Department of Mechanical Engineering, Siddharth Institute of Engineering and Technology, Puttur, India
M.S. GOYAT Department of Applied Science, School of Engineering, University of Petroleum & Energy Studies, Dehradun 248007, Uttarakhand, India
Abhishek Kumar MISHRA Department of Applied Science, School of Engineering, University of Petroleum & Energy Studies, Dehradun 248007, Uttarakhand, India

DOI:

https://doi.org/10.55713/jmmm.v32i3.1265

คำสำคัญ:

Fullerene, Molecular dynamics simulation, Epoxy composites, Thermomechanical properties, Mechanical properties

บทคัดย่อ

Molecular dynamics simulations were performed to investigate the effect of fullerenes (C60) on the thermal and mechanical properties of a cross-linked epoxy system composed of epoxy resin DGEBA and curing agent DETA. Hence, a comparative investigation was performed on the thermal and mechanical properties of DGEBA/DETA reinforced with 2.3 wt% C60 and neat epoxy systems. Properties such as glass transition temperature (GTT), coefficients of thermal expansion (CTE), and elastic properties at different cross-linking densities. Simulation results indicated that the GTT of the epoxy increased by about 25 K due to the presence of C60. The effect of C60 on the CTE was very less, and at higher crosslinking densities, an increase in CTE before the glass transition was observed. It was also observed that the effect of C60 on mechanical properties is dependent on the crosslinking density. The young’s modulus of the epoxy/C60 system at a high strain rate showed a drastic decrease as compared to the neat epoxy system at higher crosslinking densities. The highest value of young’s modulus of the epoxy/C60 system was observed at 65% crosslinking density.

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B. Ellis, Chemistry and Technology of Epoxy resins, 1993. doi:10.1007/978-94-011-2932-9. DOI: https://doi.org/10.1007/978-94-011-2932-9

F. L. Jin, X. Li, and S.J. Park, "Synthesis and application of epoxy resins: A review," Journal of Industrial and Engineering Chemistry, vol. 29, pp. 1-11, 2015. DOI: https://doi.org/10.1016/j.jiec.2015.03.026

A. Shokuhfar, and B. Arab, "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, pp. 3719-3731, 2013. DOI: https://doi.org/10.1007/s00894-013-1906-9

B. Qi, Q. X. Zhang, M. Bannister, and Y. W. Mai, "Investigation of the mechanical properties of DGEBA-based epoxy resin with nanoclay additives," Composite Structures, vol. 75, pp. 514-519, 2006. DOI: https://doi.org/10.1016/j.compstruct.2006.04.032

S. K. S., and I. Jena, "Polymer/carbon nanotube nano-composites: A novel material," Asian Journal of Chemistry, vol. 22, pp. 1-15, 2010.

M. Loos, Chapter 6 - Processing of polymer matrix composites containing CNTs, 2015. DOI: https://doi.org/10.1016/B978-1-4557-3195-4.00006-0

S. Das, S. Halder, and K. Kumar, "A comprehensive study on step-wise surface modification of C60: Effect of oxidation and silanization on dynamic mechanical and thermal stability of epoxy nanocomposite," Material Chemistry and Physics, vol. 179, pp.120-128, 2016. DOI: https://doi.org/10.1016/j.matchemphys.2016.04.085

S. Das, S. Halder, A. Sinha, M. A. Imam, and N. I. Khan, "Assessing nanoscratch behavior of epoxy nanocomposite toughened with silanized fullerene," ACS Applied Nano Materials, vol.1, pp. 3653-3662, 2018. DOI: https://doi.org/10.1021/acsanm.8b00763

P. Lin, and R. Khare, "Molecular simulation of cross-linked epoxy and epoxy - POSS nanocomposite," Macromolecules, vol. 42, pp. 4319-4327, 2009. DOI: https://doi.org/10.1021/ma9004007

B. J. Alder, and T. E. Wainwright, "Phase transition for a hard sphere system," Journal of Chemical Physics, vol. 27, pp. 1208-1209, 1957. DOI: https://doi.org/10.1063/1.1743957

S. J. V. Frankland, V. M. Harik, G. M. Odegard, D. W. Brenner, and T. S. Gates, The stress – strain behavior of polymer – nanotube composites from molecular dynamics simulation," Composites Science and Technology, vol. 63, pp. 1655-1661, 2003. DOI: https://doi.org/10.1016/S0266-3538(03)00059-9

R. Rahman, J. T. Foster, and A. Haque, "Molecular dynamics simulation and characterization of graphene-cellulose nano-composites," Journal of Physical Chemistry A. vol.117, pp. 5344-5353, 2013. DOI: https://doi.org/10.1021/jp402814t

K. S. Khare, and R. Khare, "Effect of carbon nanotube dispersion on glass transition in cross-linked epoxy-carbon nanotube nano-composites: Role of interfacial interactions," Journal of Physical Chemistry B, vol. 117, pp. 7444-7454, 2013. DOI: https://doi.org/10.1021/jp401614p

C. Jiang, J. Zhang, S. Lin, and D. Jiang, "Molecular dynamic simulation study on glass transition temperature of DGEBA-THPA / SWCNTs composites," Journal of Materials Science and Chemical Engineering, vol. 2, pp. 26-30, 2014. DOI: https://doi.org/10.4236/msce.2014.21005

A. Adnan, C. T. Sun, and H. Mahfuz, "A molecular dynamics simulation study to investigate the effect of filler size on elastic properties of polymer nanocomposites," Composites Science and Technology, vol. 67, pp. 348-356, 2007. DOI: https://doi.org/10.1016/j.compscitech.2006.09.015

S. F. Ferdous, M. F. Sarker, and A. Adnan, "Role of nano-particle dispersion and filler-matrix interface on the matrix dominated failure of rigid C60-PE nanocomposites: A molecular dynamics simulation study," Polymer, vol. 54, pp. 2565-2576, 2013. DOI: https://doi.org/10.1016/j.polymer.2013.03.014

F. Jeyranpour, G. Alahyarizadeh, and A. Minuchehr, "The thermo-mechanical properties estimation of fullerene-reinforced resin epoxy composites by molecular dynamics simulation - A comparative study," Polymer (Guildf), vol. 88, pp. 9-18, 2016. DOI: https://doi.org/10.1016/j.polymer.2016.02.018

Y. Y. Gao, F. Y. Hu, J. Liu, and Z. Wang, "Molecular dynamics simulation of the glass transition temperature of fullerene filled cis-1,4-polybutadiene nanocomposites," Chinese Journal of Polymer Science, vol. 36, pp. 119-128, 2018. DOI: https://doi.org/10.1007/s10118-018-2015-0

C. S. Ezquerro, M. Laspalas, A. Chiminelli, F. Serrano, and C. Valero, "Interface characterization of Epoxy resin nano-composites: A molecular dynamics approach," Fibers, vol. 6, p. 55, 2018. DOI: https://doi.org/10.3390/fib6030054

K. Fu, Q. Xie, F. Lü, Q. Duan, X. Wang, Q. Zhu, and Z. Huang, "Molecular dynamics simulation and experimental studies on the thermomechanical properties of epoxy resin with different anhydride curing agents," Polymers, vol. 11, pp. 1-15, 2019. DOI: https://doi.org/10.3390/polym11060975

A. Yadav, A. Kumar, P. K. Singh, and K. Sharma, "Glass transition temperature of functionalized graphene epoxy composites using molecular dynamics simulation," Integrated Ferroelectrics, vol. 186, pp. 106-114, 2018. DOI: https://doi.org/10.1080/10584587.2017.1370331

M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al. Gaussian, Inc., Wallingford CT, 2016.

A. Frisch, A. B. Nielson, and A. J. Holder, GAUSSVIEW User Manual, Gaussian Inc., Pittsburgh, PA, USA, 2000.

A. D. Becke, "Density-functional exchange-energy approximation with correct asymptotic behaviour," Physical Review A, vol. 38, pp. 3098-3100, 1988. DOI: https://doi.org/10.1103/PhysRevA.38.3098

R. G. Parr, and W. Yang, "Density functional theory of atoms and molecules," Oxford University Press: New York, 1989.

C. Lee, W. Yang, and R. G. Parr, "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density," Physical Review B, vol. 37, pp. 785-789, 1998. DOI: https://doi.org/10.1103/PhysRevB.37.785

A. D. Becke, "Density‐functional thermochemistry. III. The role of exact exchange," Journal of Chemical Physics, vol. 98, pp. 5648-5652, 1993. DOI: https://doi.org/10.1063/1.464913

A. Pizzi, and K. L. Mittal, "Handbook of adhesive technology, revised and expanded," CRC Press, 2003. DOI: https://doi.org/10.1201/9780203912225

M. D. Hanwell, D. E. Curtis, D. C. Lonie, T. Vandermeersch, E. Zurek, and G. R. Hutchison, Avogadro : an advanced semantic chemical editor, visualization , and analysis platform, pp. 1-17, 2012. DOI: https://doi.org/10.1186/1758-2946-4-17

Avogadro: An open-source molecular builder and visualization tool. Version 1. XX. http://avogadro.cc/.

B. R. Brooks, C. L. Brooks, A. D. Mackerell, L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus, "CHARMM: the bio-molecular simulation program.", Journal of Computational Chemistry, vol. 30, pp. 1545-614, 2009. DOI: https://doi.org/10.1002/jcc.21287

V. Zoete, M. A. Cuendet, A. Grosddier, and O. Michielin "SwissParam : A fast force field generation tool for small organic molecules," Journal of Computational Chemistry vol. 32, pp. 2359-2368, 2011. DOI: https://doi.org/10.1002/jcc.21816

F. A. Momany, and R. Rone, "Validation of the general purpose QUANTA ®3.2/CHARMm® force field," Journal of Computational Chemistry, vol. 13, pp. 888-900, 1992. DOI: https://doi.org/10.1002/jcc.540130714

K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, and A. D. Mackerell, "CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields," Journal of Computational Chemistry, vol. 31, pp. 671-90, 2010. DOI: https://doi.org/10.1002/jcc.21367

W. Yu, X. He, K. Vanommeslaeghe, and A. D. MacKerell, "Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations," Journal of Computational Chemistry, vol. 33, pp. 2451-2468, 2012. DOI: https://doi.org/10.1002/jcc.23067

L. Martínez, R. Andrade, E. G. Birgin, J. M. Martínez, "PACKMOL: A package for building initial configurations for molecular dynamics simulations," Journal of Computational Chemistry, vol. 30, pp. 2157-2164, 2009. DOI: https://doi.org/10.1002/jcc.21224

M. Marti, and L. Marti, "Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking," Journal of Computational Chemistry, vol. 24, pp. 819-825, 2003. DOI: https://doi.org/10.1002/jcc.10216

W. Humphrey, A. Dalke, and K. Schulten, "VMD - Visual molecular dynamics", Journal of Molecular Graphics, vol. 14, pp. 33-38, 1996. DOI: https://doi.org/10.1016/0263-7855(96)00018-5

S. Plimpton, "Fast parallel algorithms for short – Range molecular dynamics," Journal of Computational Physics, vol. 117, pp.1-42, 1995. DOI: https://doi.org/10.1006/jcph.1995.1039

G. J. Martyna, D. J. Tobias, and M. L. Klein, "Constant pressure molecular dynamics algorithms". Journal of Chemical Physics. vol. 101, pp. 4177-4189, 1994. DOI: https://doi.org/10.1063/1.467468

M. Parrinello, "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics, vol. 52, p. 7182, 1981. DOI: https://doi.org/10.1063/1.328693

M. E. Tuckerman, J. Alejandre, R. López-Rendón, A. L. Jochim, and G. J. Martyna, "A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble," Journal of Physical A. Math. Gen., vol. 39, pp. 5629-5651, 2006. DOI: https://doi.org/10.1088/0305-4470/39/19/S18