Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied
Juan Ramon Campos-Cruz; Norma Aurea Rangel-Vázquez; Rosa Elvira Zavala-Arce; Edgar Márquez-Brazon
Abstract
Keywords
References
1 Page, A. J., Ohta, Y., Irle, S., & Morokuma, K. (2010). Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods.
2 Padilla-Espinosa, I. M., Espinosa-Durán, J. M., & Velasco-Medina, J. (2012). Mecánica molecular estructural para el cálculo del módulo de Young y los modos de vibración de nanotubos de carbono.
3 Rodriguez, K. R., Malone, M. A., Nanney, W. A., Maddux, C. J. A., Coe, J. V., & Martínez, H. L. (2014). Generalizing thermodynamic properties of bulk single-walled carbon nanotubes.
4 Díez-Pascual, A. M. (2021). Chemical functionalization of carbon nanotubes with polymers: a brief overview.
5 Mallakpour, S., & Rashidimoghadam, S. (2019). Carbon nanotubes for dyes removal. In G. Z. Kyzas & A. C. Mitropoulos (Eds.),
6 Lima, A. M. F., Castro, V. G., Borges, R. S., & Silva, G. G. (2012). Electrical conductivity and thermal properties of functionalized carbon nanotubes/polyurethane composites.
7 He, H., Pham-Huy, L. A., Dramou, P., Xiao, D., Zuo, P., & Pham-Huy, C. (2013). Carbon nanotubes: applications in pharmacy and medicine.
8 Reilly, R. M. (2007). Carbon nanotubes: potential benefits and risks of nanotechnology in nuclear medicine.
9 Khan, W., Sharma, R., & Saini, P. (2016). Carbon nanotube-based polymer composites: synthesis, properties and applications. In M. Berber & I. H. Hafez (Eds.),
10 Wang, T.-L., Yu, C.-C., Yang, C.-H., Shieh, Y.-T., Tsai, Y.-Z., & Wang, N.-F. (2011). Preparation, characterization, and properties of polyurethane-grafted multiwalled carbon nanotubes and derived polyurethane nanocomposites.
11 Chen, W., Tao, X., & Liu, Y. (2006). Carbon nanotube-reinforced polyurethane composite fibers.
12 Sattar, R., Kausar, A., & Siddiq, M. (2015). Advances in thermoplastic polyurethane composites reinforced with carbon nanotubes and carbon nanofibers: a review.
13 Kalakonda, P., & Banne, S. (2017). Thermomechanical properties of PMMA and modified SWCNT composites.
14 Mykhailenko, O. V., Hui, D., Strzhemechny, Y. M., Matsui, D., Prylutskyy, Y. I., & Eklund, P. (2007). Monte Carlo simulations for carbon nanotubes intercalated with different atomic species.
15 Darkrim, F., & Levesque, D. (1998). Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes.
16 Zia, K. M., Bhatti, H. N., & Bhatti, I. A. (2007). Methods for polyurethane and polyurethane composites, recycling and recovery: a review.
17 Alma, M. H., Basturk, M. A., & Digrak, M. (2003). New polyurethane-type rigid foams from liquified wood powders.
18 Wohlleben, W., Meier, M. W., Vogel, S., Landsiedel, R., Cox, G., Hirth, S., & Tomović, Ž. (2013). Elastic CNT-polyurethane nanocomposite: synthesis, performance and assessment of fragments released during use.
19 Xia, H., & Song, M. (2005). Preparation and characterization of polyurethane-carbon nanotube composites.
20 Ali, A., Yusoh, K., & Hasany, S. F. (2014). Synthesis and physicochemical behaviour of polyurethane-multiwalled carbon nanotubes nanocomposites based on renewable castor oil polyols.
21 Lobo, L. S., & Carabineiro, S. A. C. (2020). Mechanisms of carbon nanotubes and graphene growth: kinetics versus thermodynamics.
22 Kato, Y., Inoue, A., Niidome, Y., & Nakashima, N. (2012). Thermodynamics on soluble carbon nanotubes: how do DNA molecules replace surfactants on carbon nanotubes?
23 Sankar, R. M., Meera, K. S., Mandal, A. B., & Jaisankar, S. N. (2013). Thermoplastic polyurethane/single-walled carbon nanotube composites with low electrical resistance surfaces.
24 Melkemi, N., & Belaidi, S. (2014). Structure-property relationships and quantitative structure-activity relationship modeling of detoxication properties of some 1,2-dithiole-3-thione derivatives.
25 Haghgoo, M., Ansari, R., Hassanzadeh-Aghdam, M. K., & Nankali, M. (2022). A novel temperature-dependent percolation model for the electrical conductivity and piezoresistive sensitivity of carbon nanotube-filled nanocomposites.
26 Zhu, W., Börjesson, A., & Bolton, K. (2010). DFT and tight binding Monte Carlo calculations related to single-walled carbon nanotube nucleation and growth.
27 Paro, A. D., Hossain, M., Webster, T. J., & Su, M. (2016). Monte Carlo and analytic simulations in nanoparticle-enhanced radiation therapy.
28 Hasan, S., Guo, J., Vaidyanathan, M., Alam, M. A., & Lundstrom, M. (2004). Monte Carlo simulation of carbono nanotube devices.
29 Souza, E. S., Zaramello, L., Kuhnen, C. A., Junkes, B. S., Yunes, R. A., & Heinzen, V. E. F. (2011). Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.
30 Monajjemi, M., Falahati, M., & Mollaamin, F. (2013). Computational investigation on alcohol nanosensors in combination with carbon nanotube: a Monte Carlo and ab initio simulation.
31 Li, X., & Frisch, M. J. (2006). Energy-represented direct inversion in the iterative subspace within a hybrid geometry optimization method.
32 Schlegel, H. B. (2011). Geometry optimization.
33 Smith, J. M., Van Ness, H. C., & Abbott, M. M. (1997). I
34 Gubskaya, A. V., & Kusalik, P. G. (2002). The total molecular dipole moment for liquid water.
35 Zimmerli, U., Gonnet, P. G., Walther, J. H., & Koumoutsakos, P. (2005). Curvature induced
36 Benfenati, E., Gini, G., Piclin, N., Roncaglioni, A., & Vari, M. R. (2003). Predicting log
37 Sawant, P. D., Luu, D., Ye, R., & Buchta, R. (2010). Drug release from hydroethanolic gels. Effect of drug’s lipophilicity (log P), polymer-drug interactions and solvent lipophilicity.
38 Torrens, F. (2004). Effect of size and deformation on polarizabilities of carbon nanotubes from atomic increments.
39 Cruciani, G., Crivori, P., Carrupt, P.-A., & Testa, B. (2000). Molecular fields in quantitative structure-permeation relationships: The VolSurf approach.
40 Dumitrică, T., Landis, C. M., & Yakobson, B. I. (2002). Curvature-induced polarization in carbon nanoshells.
41 Chen, S.-Y., Hui, Y., & Yang, Y.-B. (2020). Monte Carlo simulations of adsorption and separation of binary mixtures of CO2, SO2, and H2S by charged single-walled carbon nanotubes.
42 Cong, Y., & Yang, Z.-Z. (2000). General atom-bond electronegativity equalization method and its application in prediction of charge distributions in polypeptide.
43 Neugebauer, J., Reiher, M., Kind, C., & Hess, B. A. (2002). Quantum chemical calculation of vibrational spectra of large molecules: raman and IR Spectra for buckminster fullerene.
44 Branca, C., Frusteri, F., Magazù, V., & Mangione, A. (2004). Characterization of carbon nanotubes by TEM and infrared spectroscopy.
45 Mondal, S., Memmott, P., Wallis, L., & Martin, D. (2012). Physico-thermal properties of spinifex resin bio-polymer.
46 Ramesh, S., Leen, K. H., Kumutha, K., & Arof, A. K. (2007). FTIR studies of PVC/PMMA blend based polymer electrolytes.
47 Wang, X., Jiang, M., Zhou, Z., Gou, J., & Hui, D. (2017). 3D printing of polymer matrix composites: a review and prospective.
48 Cesteros-Iturbe, L. C. (2004). Aplicaciones de la FTIR al estudio de las interacciones polímero-polímero.
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