CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ...
Petroleum-derived materials are used in various industries due to their flexibility, durability, toughness and high mechanical tensile strength. However, their lack of biodegradability creates a major environmental disposal problem. The growing interest in investigating sustainable alternatives, suc...
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ftdatacite:10.5281/zenodo.10034695 2023-12-03T10:28:38+01:00 CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ... Lara, Maria J Combariza, Aldo F Fuentes, Angel M 2023 https://dx.doi.org/10.5281/zenodo.10034695 https://zenodo.org/doi/10.5281/zenodo.10034695 unknown Zenodo https://dx.doi.org/10.5281/zenodo.10034696 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 Poster Text article-journal ScholarlyArticle 2023 ftdatacite https://doi.org/10.5281/zenodo.1003469510.5281/zenodo.10034696 2023-11-03T11:05:32Z Petroleum-derived materials are used in various industries due to their flexibility, durability, toughness and high mechanical tensile strength. However, their lack of biodegradability creates a major environmental disposal problem. The growing interest in investigating sustainable alternatives, such as biopolymers, which have proven to be a viable substitute for petroleum-based materials. These are attractive because of their biodegradability, versatility and compatibility with other materials. Starch-based biopolymers are composed of two polymers: amylose and amylopectin. We propose to investigate mechanical properties such as Young's modulus, tensile strength and flexibility. Using Quantum Mechanics (QM) and Molecular Dynamics (MD). MC calculations were performed on the monomer (glucose) using Density Functional Theory (DFT) with ORCA software, with the B3LYP/M06-2X functional up to the cc_PVDZ basis set. Calculations are being performed for geometrical optimization and vibrational frequency, comparing ... Still Image Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Petroleum-derived materials are used in various industries due to their flexibility, durability, toughness and high mechanical tensile strength. However, their lack of biodegradability creates a major environmental disposal problem. The growing interest in investigating sustainable alternatives, such as biopolymers, which have proven to be a viable substitute for petroleum-based materials. These are attractive because of their biodegradability, versatility and compatibility with other materials. Starch-based biopolymers are composed of two polymers: amylose and amylopectin. We propose to investigate mechanical properties such as Young's modulus, tensile strength and flexibility. Using Quantum Mechanics (QM) and Molecular Dynamics (MD). MC calculations were performed on the monomer (glucose) using Density Functional Theory (DFT) with ORCA software, with the B3LYP/M06-2X functional up to the cc_PVDZ basis set. Calculations are being performed for geometrical optimization and vibrational frequency, comparing ... |
format |
Still Image |
author |
Lara, Maria J Combariza, Aldo F Fuentes, Angel M |
spellingShingle |
Lara, Maria J Combariza, Aldo F Fuentes, Angel M CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ... |
author_facet |
Lara, Maria J Combariza, Aldo F Fuentes, Angel M |
author_sort |
Lara, Maria J |
title |
CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ... |
title_short |
CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ... |
title_full |
CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ... |
title_fullStr |
CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ... |
title_full_unstemmed |
CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS. ... |
title_sort |
characterization of starch-based bioplastics (amylose/amylopectin) as an alternative to non-renewable materials through md and mq simulations. ... |
publisher |
Zenodo |
publishDate |
2023 |
url |
https://dx.doi.org/10.5281/zenodo.10034695 https://zenodo.org/doi/10.5281/zenodo.10034695 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://dx.doi.org/10.5281/zenodo.10034696 |
op_rights |
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 |
op_doi |
https://doi.org/10.5281/zenodo.1003469510.5281/zenodo.10034696 |
_version_ |
1784253423515860992 |