Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I
Silva, Felipe Azevedo Rios; Sales, Maria José Araújo; Paterno, Leonardo Giordano; Ghoul, Mohamed; Chebil, Latifa; Maia, Elaine Rose
Abstract
Abstract: Biodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme importance to its molecular behavior, the main focus was directed to the molecular interactions whether intra or intermolecular type. Molecular Mechanics and Dynamics were carried out to shed light on this issue. The simulation results suggest the fatty acids could perform as efficient plasticizers for more complex polysaccharides such as starch. It also highlights the importance the solvation on the system stabilization, thus contributing to a clearer understanding of the chemical interactions role on plasticization. Our results provide a basis for simulating more complex systems such as a clay-mineral which will culminate in the parameterization for mesoscale studies.
Keywords
References
Halley, P. J. (2005). Themoplastic starch biodegradable polymers. In R. Smith (Ed.),
Schlemmer, D., Angélica, R. S., & Sales, M. J. A. (2010). Morphological and thermomechanical characterization of thermoplastic starch/montmorillonite nanocomposites.
Pérez, S., Kouwijzer, M., Mazeau, K., & Engelsen, S. B. (1996). Modeling polysaccharides: present status and challenges.
Angellier, H., Molina-Boisseau, S., Dole, P., & Dufresne, A. (2006). Thermoplastic starch-waxy maize starch nanocrystals nanocomposites.
Pérez, S., & Bertoft, E. (2010). The molecular structures of starch components and their contribution to the architecture of starch granules: a comprehensive review.
Lu, D. R., Xiao, C. M., & Xu, S. J. (2009). Starch-based completely biodegradable polymer materials.
Schlemmer, D., & Sales, M. J. A. (2010). Thermoplastic starch films with vegetable oils of Brazilian Cerrado.
Ray, S. S. (2014). Recent trends and future outlooks in the field of clay-containing polymer nanocomposites.
Castro, D. O., Frollini, E., Ruvolo-Filho, A., & Dufresne, A. (2015). “Green polyethylene” and curauá cellulose nanocrystal based nanocomposites: effect of vegetable oils as coupling agent and processing technique.
Schlemmer, D., Oliveira, E. R., & Sales, M. J. A. (2007). Polystyrene/thermoplastic starch blends with different plasticizers.
Pimentel, T. A. P. F., Durães, J. A., Drummond, A. L., Schlemmer, D., Falcão, R., & Sales, M. J. A. (2007). Preparation and characterization of blends of recycled polystyrene with cassava starch.
Yu, L., Dean, K., & Li, L. (2006). Polymer blends and composites from renewable resources.
Brasil. Ministério do Meio Ambiente. (2017).
Traesel, G. K., de Araújo, F. H. S., Castro, L. H. A., de Lima, F. F., Menegati, S. E. L. T., Justi, P. N., Kassuya, C. A. L., Cardoso, C. A. L., Argandoña, E. J. S., & Oesterreich, S. A. (2017). Safety assessment of oil from pequi (
Guedes, A. M. M., Antoniassi, R., & de Faria-Machado, A. F. (2017). Pequi: a Brazilian fruit with potential uses for the fat industry.
Barbosa, M. U., Silva, M. A., Barros, E. M. L., Barbosa, M. U., Sousa, R. C., Lopes, M. A. C., & Coelho, N. P. M. F. (2017). Topical action of Buriti oil (
Yang, J., Tang, K., Qin, G., Chen, Y., Peng, L., Wan, X., Xiao, H., & Xia, Q. (2017). Hydrogen bonding energy determined by molecular dynamics simulation and correlation to properties of thermoplastic starch films.
Tusch, M., Krüger, J., & Fels, G. (2011). Structural stability of V-amylose helices in water-DMSO mixtures analyzed by molecular dynamics.
López, C. A., Vries, A. H., & Marrink, S. J. (2012). Amylose folding under the influence of lipids.
Dufresne, A. (2015) Starch and nanoparticle. In K. G. Ramawat, J. M. Mérillon (Eds.),
Feng, T., Wang, K., Zhuang, H., Bhopatkar, D., Carignano, M. A., Park, S. H., & Bing, F. (2017). Molecular dynamics simulation of amylose-linoleic acid complex behavior in water.
BIOVIA. (2012).
Sun, H., Mumby, S. J., Maple, J. R., & Hagler, A. T. (1994). An ab Initio CFF93 all-atom force field for polycarbonates.
Sun, H. (1995). Ab initio calculations and force field development for computer simulation of polysilanes.
Dauber-Osguthorpe, P., Roberts, V. A., Osguthorpe, D. J., Wolff, J., Genest, M., & Hagler, A. T. (1988). Structure and energetics of ligand binding to proteins:
Hill, J. R., & Sauer, J. (1994). Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica.
Tang, C., Zhang, S., Wang, Q., Wang, X., & Hao, J. (2017). Thermal stability of modified insulation paper cellulose based on molecular dynamics simulation.
Min, S. H., Kwak, S. K., & Kim, B.-S. (2015). Atomistic simulation for coil-to-globule transition of poly(2-dimethylaminoethyl methacrylate).
Verlet, L. (1967). Computer “experiments” on classical fluids. I. Thermodynamical properties of lennard-jones molecules.
Hoover, W. G. (1985). Canonical dynamics: equilibrium phase-space distributions.
Allen, M. P., & Tildesley, D. J. (1989).
Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., DiNola, A., & Haak, J. R. (1984). Molecular dynamics with coupling to an external bath.
Ewald, P. P. (1921). Die Berechnung optischer und elektrostatischer Gitterpotentiale.
Tosi, M. P. (1964) Cohesion of Ionic Solids in the Born Model Based on work performed under the auspices of the U.S. Atomic Energy Commission. In F. Seitz, & D. Turnbull (Eds.),
Facebook
Google+
Twitter
LinkedIn
Mendeley
StumbleUpon
CiteULike
Reddit
Email