Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I
| Autor: | Felipe Azevedo Rios Silva, Leonardo G. Paterno, Mohamed Ghoul, Elaine Rose Maia, Latifa Chebil, Maria J. A. Sales |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Polímeros
Óleos vegetais Amilose plasticization 02 engineering and technology Chemical interaction lcsh:Chemical technology 010402 general chemistry 01 natural sciences polymer consistent force field chemistry.chemical_compound Molecular dynamics amylose Amylose Chemical Engineering (miscellaneous) Mecãnica lcsh:TP1-1185 chemistry.chemical_classification Molecular interactions Polymer science Organic Chemistry Intermolecular force Solvation Plasticizer Polymer 021001 nanoscience & nanotechnology 0104 chemical sciences chemistry Plastificação Cerrado oils 0210 nano-technology molecular mechanics and dynamics |
| Zdroj: | Polímeros, Issue: ahead, Published: 28 JUN 2018 Polímeros, Volume: 28, Issue: 3, Pages: 266-274, Published: 28 JUN 2018 Polímeros, Vol 28, Iss 3, Pp 266-274 (2018) Repositório Institucional da UnB Universidade de Brasília (UnB) instacron:UNB Polímeros v.28 n.3 2018 Polímeros (São Carlos. Online) Associação Brasileira de Polímeros (ABPol) instacron:ABPO |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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