PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers
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09 BIOMASS FUELS↗
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Results for “performance advantaged biobased polymers”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Biobased Poly(dodecylene Furanoate) with Inherent Advantages in Performance and Circularity
Biobased polymers are gaining traction toward more sustainable flexible-film packaging, yet overcoming trade-offs between their performance properties and end-of-life (EoL) options still remains a challenge. Here, it is shown that biobased poly(dodecylene 2,5-furanoate) (PDDF), synthesized via both step-growth polycondensation and chain-growth ring-opening polymerization methods, exhibits advantages not only in gas barrier properties but also in EoL options due to its biodegradability and closed-loop chemical circularity. Specifically, PDDF displays significantly lower oxygen and carbon dioxide permeability than commercial poly(butylene adipate-co-terephthalate) (PBAT) and linear low-density polyethylene , alongside a markedly higher modulus (by ≈3 ×) and reduced water vapor transmission rate compared to PBAT. This superior performance is attributed to the inherently rigid, polar, H-bonding furan rings that enhance chain interaction, packing and crystallinity and thus reduce free volume impeding gas diffusion, while the long hydrophobic dodecylene segments inhibit water permeation. Furthermore, PDDF can be recycled back to its cyclic monomer by base-catalyzed depolymerization or diester and diol monomers by simple methanolysis. These superior barrier properties, coupled with biodegradation and closed-loop circularity, highlight the potential of the biobased PDDF as a more sustainable alternative for packaging.
Poly(dodecylene 2,5-furanoate) (PDDF)↗
Lignin-Derived Methoxyterephthalates for Performance-Advantaged Polymers and Plasticizers
Lignin-derived aromatic carboxylic acids can be produced from oxidative catalytic processes and are promising building blocks for performance-advantaged bioproducts that leverage their inherent heteroatom functionalities. Here, we synthesize 2-methoxyterephthalate and 2,6-dimethoxyterephthalate derivatives by electrochemical carboxylation of guaiacyl- and syringyl-derived lignin monomers obtained from the oxidative deconstruction of lignin. These methoxylated terephthalates are evaluated as comonomers in poly(ethylene terephthalate) (PET) and as plasticizers that could replace petrochemically-derived isophthalate and phthalate, respectively. Specifically, we copolymerize 2-methoxy- and 2,6-dimethoxyterephthalate with dimethyl terephthalate to form several PET copolymers, both of which enable the properties of PET to be tuned, with an incorporation beyond 25% producing amorphous polyesters. At 10 mol % loading in the copolymers, we demonstrate that the bioderived comonomers exhibit comparable behavior to isophthalic acid, a commonly used comonomer in PET, by lowering the crystallinity and melting temperature. Moreover, methoxyterephthalate esters (2-ethylhexyl and butyl) are compared to phthalate and terephthalate ester counterparts used as poly(vinyl chloride) (PVC) plasticizers. The bioderived plasticizers are comparable to the petroleum-derived incumbents in reducing the glass transition temperature and increasing the thermal stability of PVC. Furthermore, the dimethoxyterephthalic esters are expected to have an extended lifetime in the polymer matrix due to their lower volatility and lower diffusion coefficients calculated by molecular dynamic simulations. These results demonstrate that the isophthalate and phthalate components in polyesters and plasticizers, respectively, could be substituted with biobased methoxyterephthalate derivatives.
09 BIOMASS FUELS↗
Identifying Performance Advantaged Biobased Chemicals Utilizing Bioprivileged Molecules
Two technology areas were advanced; a) novel molecules with improved performance in the end use application of organic corrosion inhibitors and flame retardant nylon polymers and b) development of a systematic process for identifying biomass-derived molecules with improved performance in end use applications. In total 17 novel organic corrosion inhibitors were identified that had significantly better performance than the commercial reference organic corrosion inhibitor and 7 novel nylons were synthesized with improved flame retardant properties relative to standard nylon-6,6. While an end-to-end systematic process for identifying biomass-derived molecules with improved end use performance was not completed, important progress was made computational tools for mining chemical structures from the literature and databases as well as establishing reaction network generation algorithms to aid in the discovery of novel molecules.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Identifying Performance Advantaged Biobased Chemicals Utilizing Bioprivileged Molecules (Final Report)
Two technology areas were advanced; a) novel molecules with improved performance in the end use application of organic corrosion inhibitors and flame retardant nylon polymers and b) development of a systematic process for identifying biomass-derived molecules with improved performance in end use applications. In total 17 novel organic corrosion inhibitors were identified that had significantly better performance than the commercial reference organic corrosion inhibitor and 7 novel nylons were synthesized with improved flame retardant properties relative to standard nylon-6,6. While an end-to-end systematic process for identifying biomass-derived molecules with improved end use performance was not completed, important progress was made computational tools for mining chemical structures from the literature and databases as well as establishing reaction network generation algorithms to aid in the discovery of novel molecules.
36 MATERIALS SCIENCE↗
BETO 2021 Peer Review - Inverse Bioproduct Design Through Machine Learning and Molecular Simulation
This work aims to identify performance advantaged bioproducts (PABPs) through property prediction, which will guide experimental synthesis. The impact of this work will be faster market adoption of bioproducts with greater performance relative to incumbent products. We have identified >106 bioproduct candidates, but only some will have superior performance to create a market pull. High-throughput property prediction, enabled by machine learning, and elucidation of structure-function relationships, enabled by molecular simulation, provide a hypothesis driven approach for down selection of candidate biomolecules to pursue experimentally. To enable machine learning and molecular simulation for bioproduct discovery, automated structure generation and embedding must capture relevant features for prediction, databases must cover domains applicable to biobased products, and best practices for simulation of polymer systems must be developed. To address these challenges, we have established bioproduct relevant datasets, developed high-throughput polymer structure generation, and built end-to-end neural networks that have predicted 8 properties for >1.4 x 106 biopolymers. A molecular simulation pipeline for building, running, and analyzing polymers and polymer additives is being used to predict performance and develop design principles of biobased products. In collaboration with the PABP synthesis project, these computational tools are guiding synthesis and informing design of PABPs.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗