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Subject Areas :
1 - علم و صنعت
Keywords: -,
Abstract :
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References:
1. Binder K., Monte Carlo and Molecular Dynamics Simulations in Polymer Science, Oxford University press, Oxford, 1995.
2. Zeng Q.H., Yu A.B., Lu G.Q., Multiscale Modeling and Simulation of Polymer Nanocomposites, Prog. Polym. Sci. 33,191‒269, 2008.
3. Alkhateb H., Al-Ostaz A., Cheng A.H-D.,Molecular Dynamics Simulations of Graphite-Vinylester Nanocomposites and Their Constituents,Carbon lett.11, 316‒324, 2010.
4. Nayebi P., Zaminpayma E., A molecular Dynamic Simulation Study of Mechanical Properties of Graphene–Polythiophene Composite with ReaxForce Field, Phys. Lett. A, 380, 628–633, 2016.
5. Pavlov A.S., Khalatur P.G., Fully Atomistic Molecular Dynamics Simulation of Nanosilica-Filled Crosslinked Polybutadiene, Chem. Phys. Lett. 653, 90–95, 2016.
6. Roussou R.E., Karatasos K., Graphene/poly(ethylene glycol) Nanocomposites as Studied by Molecular Dynamics Simulations, Mater. Des. 97, 163–174, 2016.
7. Fu Y., Song J.H., Large Deformation Mechanism of Glassy Polyethylene Polymer Nanocomposites: Coarse Grain Molecular Dynamics Study, Comput. Mater. Sci. 96, 485–494, 2015.
8. Lin F., Xiang Y., Shen H. S., Temperature Dependent Mechanical Properties of Graphene Reinforced Polymer Nanocomposites – a Molecular Dynamics Simulation, Compos. Part B 111, 261‒269, 2017.
9. Jeyranpour F., Alahyarizadeh Gh., Minuchehr A., The Thermo-Mechanical Properties Estimation of Fullerene-Reinforced Resin Epoxy Composites by Molecular Dynamics Simulation-A Comparative Study, Polymer 88, 9‒18, 2016.
10. Jang C., Nouranian S.,Lacy T E., Gwaltney S. R., Toghiani H., Pittman C. U., Molecular Dynamics Simulations of Oxidized Vapor-Grown Carbon Nanofiber Surface Interactions with Vinyl Ester Resin Monomers, Carbon 50,748 –760, 2012.
11. S. Yang, F. Gao, J. Qu, A Molecular Dynamics Study of Tensile Strength Between a Highly Crosslinked Epoxy Molding Compound and a Copper Substrate, Polymer, 54, 5064‒5074, 2013.
12. Chen Y., Chia J.Y.H., Su Z.C., Tay T.E., Tan V.B.C., Mechanical Characterization of Interfaces in Epoxy-Clay Nanocomposites by Molecular Simulations, Polymer, 54,766‒773, 2013.
13. Lv C., Xue Q., Xue D., Ma M., Xie J., Chen H., Effect of Chemisorption on the Interfacial Bonding Characteristics of Graphene‒Polymer Composites , J. Phys. Chem. C, 114, 6588–6594, 2010.
14. Nikkhah S. J., Moghbeli M. R., Hashemianzadeh S. M., Investigation of the Interface between Polyethylene and Functionalized Graphene: A Computer Simulation Study, Curr. Appl. Phys. 15, 1188‒1199, 2015.
15. Nikkhah S. J., Moghbeli M. R., Hashemianzadeh S. M., Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study, Macromol. Theory Simul.25, 533‒549, 2016.
16. Lee H., Venable R.M., MacKerellJr A.D., Pastor R.W., Molecular Dynamics Studies of Polyethylene Oxide and Polyethylene Glycol: Hydrodynamic Radius and Shape Anisotropy, Biophys. J. 95, 1590‒1599, 2008.
17. Han M., Chen P., Yang X., Molecular Dynamics Simulation of PAMAM Dendrimer in Aqueous Solution, Polymer 46, 3481–3488, 2005.
18.GiulioTesei, GaioParadossi, and Ester Chiessi, Poly(vinyl alcohol) Oligomer in Dilute Aqueous Solution: A Comparative Molecular Dynamics Simulation Study, J. Phys. Chem. B 116, 10008−10019, 2012.
18. Golzar K., Amjad-Iranagh S., Amani M., Modarress H., Molecular Simulation Study of Penetrant Gas Transport Properties into the Pure and Nanosized Silica Particles Filled Polysulfone Membranes, J. Membr. Sci. 451, 117‒134, 2014.
20. Shen M., Keten S., Lueptow R.M., Dynamics of Water and Solute Transport in Polymeric Reverse Osmosis Membranes via Molecular Dynamics Simulations, J. Membr. Sci.506, 98‒108, 2016.
21. Machácková M., Tokarsky J., Capková P., A Simple Molecular Modeling Method For the Characterization of PolymericDrug Carriers, Eur. J. Phar. Sci. 48, 316‒322, 2013.
22. Razmimanesh F., Amjad-Iranagh S., Modarress H., Molecular Dynamics Simulation Study of Chitosan and Gemcitabine as a Drug Delivery System, 21,1‒14, 2015.
23. Haile, J. M., Molecular Dynamics Simulation, Elementary Methods, John Wiley & Sons New York, 1992.
24. Allen, M. P., Tildesley, D. J., Computer Simulation of Liquids, Clarendon Press Oxford, Oxford, 1987.
25. Frenkel D., Smit B., Understanding Molecular Simulation:from Algorithms to Applications Academic Press, San Diego, 2002.
1. Binder K., Monte Carlo and Molecular Dynamics Simulations in Polymer Science, Oxford University press, Oxford, 1995.
2. Zeng Q.H., Yu A.B., Lu G.Q., Multiscale Modeling and Simulation of Polymer Nanocomposites, Prog. Polym. Sci. 33,191‒269, 2008.
3. Alkhateb H., Al-Ostaz A., Cheng A.H-D.,Molecular Dynamics Simulations of Graphite-Vinylester Nanocomposites and Their Constituents,Carbon lett.11, 316‒324, 2010.
4. Nayebi P., Zaminpayma E., A molecular Dynamic Simulation Study of Mechanical Properties of Graphene–Polythiophene Composite with ReaxForce Field, Phys. Lett. A, 380, 628–633, 2016.
5. Pavlov A.S., Khalatur P.G., Fully Atomistic Molecular Dynamics Simulation of Nanosilica-Filled Crosslinked Polybutadiene, Chem. Phys. Lett. 653, 90–95, 2016.
6. Roussou R.E., Karatasos K., Graphene/poly(ethylene glycol) Nanocomposites as Studied by Molecular Dynamics Simulations, Mater. Des. 97, 163–174, 2016.
7. Fu Y., Song J.H., Large Deformation Mechanism of Glassy Polyethylene Polymer Nanocomposites: Coarse Grain Molecular Dynamics Study, Comput. Mater. Sci. 96, 485–494, 2015.
8. Lin F., Xiang Y., Shen H. S., Temperature Dependent Mechanical Properties of Graphene Reinforced Polymer Nanocomposites – a Molecular Dynamics Simulation, Compos. Part B 111, 261‒269, 2017.
9. Jeyranpour F., Alahyarizadeh Gh., Minuchehr A., The Thermo-Mechanical Properties Estimation of Fullerene-Reinforced Resin Epoxy Composites by Molecular Dynamics Simulation-A Comparative Study, Polymer 88, 9‒18, 2016.
10. Jang C., Nouranian S.,Lacy T E., Gwaltney S. R., Toghiani H., Pittman C. U., Molecular Dynamics Simulations of Oxidized Vapor-Grown Carbon Nanofiber Surface Interactions with Vinyl Ester Resin Monomers, Carbon 50,748 –760, 2012.
11. S. Yang, F. Gao, J. Qu, A Molecular Dynamics Study of Tensile Strength Between a Highly Crosslinked Epoxy Molding Compound and a Copper Substrate, Polymer, 54, 5064‒5074, 2013.
12. Chen Y., Chia J.Y.H., Su Z.C., Tay T.E., Tan V.B.C., Mechanical Characterization of Interfaces in Epoxy-Clay Nanocomposites by Molecular Simulations, Polymer, 54,766‒773, 2013.
13. Lv C., Xue Q., Xue D., Ma M., Xie J., Chen H., Effect of Chemisorption on the Interfacial Bonding Characteristics of Graphene‒Polymer Composites , J. Phys. Chem. C, 114, 6588–6594, 2010.
14. Nikkhah S. J., Moghbeli M. R., Hashemianzadeh S. M., Investigation of the Interface between Polyethylene and Functionalized Graphene: A Computer Simulation Study, Curr. Appl. Phys. 15, 1188‒1199, 2015.
15. Nikkhah S. J., Moghbeli M. R., Hashemianzadeh S. M., Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study, Macromol. Theory Simul.25, 533‒549, 2016.
16. Lee H., Venable R.M., MacKerellJr A.D., Pastor R.W., Molecular Dynamics Studies of Polyethylene Oxide and Polyethylene Glycol: Hydrodynamic Radius and Shape Anisotropy, Biophys. J. 95, 1590‒1599, 2008.
17. Han M., Chen P., Yang X., Molecular Dynamics Simulation of PAMAM Dendrimer in Aqueous Solution, Polymer 46, 3481–3488, 2005.
18.GiulioTesei, GaioParadossi, and Ester Chiessi, Poly(vinyl alcohol) Oligomer in Dilute Aqueous Solution: A Comparative Molecular Dynamics Simulation Study, J. Phys. Chem. B 116, 10008−10019, 2012.
18. Golzar K., Amjad-Iranagh S., Amani M., Modarress H., Molecular Simulation Study of Penetrant Gas Transport Properties into the Pure and Nanosized Silica Particles Filled Polysulfone Membranes, J. Membr. Sci. 451, 117‒134, 2014.
20. Shen M., Keten S., Lueptow R.M., Dynamics of Water and Solute Transport in Polymeric Reverse Osmosis Membranes via Molecular Dynamics Simulations, J. Membr. Sci.506, 98‒108, 2016.
21. Machácková M., Tokarsky J., Capková P., A Simple Molecular Modeling Method For the Characterization of PolymericDrug Carriers, Eur. J. Phar. Sci. 48, 316‒322, 2013.
22. Razmimanesh F., Amjad-Iranagh S., Modarress H., Molecular Dynamics Simulation Study of Chitosan and Gemcitabine as a Drug Delivery System, 21,1‒14, 2015.
23. Haile, J. M., Molecular Dynamics Simulation, Elementary Methods, John Wiley & Sons New York, 1992.
24. Allen, M. P., Tildesley, D. J., Computer Simulation of Liquids, Clarendon Press Oxford, Oxford, 1987.
25. Frenkel D., Smit B., Understanding Molecular Simulation:from Algorithms to Applications Academic Press, San Diego, 2002.
