Periodic Reporting for period 1 - VanillaFlow (Artificial Intelligence Guided Develpment of Vanillin-based Flow Batteries)
Periodo di rendicontazione: 2023-09-01 al 2024-08-31
The VanillaFlow approach is crucial in the pursuit of sustainable energy, a central focus of European energy policy. Currently, Europe heavily relies on energy imports from politically unstable regions, raising significant economic concerns. Although the transition from fossil fuels to renewable sources, especially electricity, is underway, these alternatives face challenges such as seasonal variability and dependency on weather, leading to supply fluctuations and risks of blackouts.A key challenge is storing excess renewable energy for the medium to long term, with redox-flow battery (RFB) technology emerging as a viable solution. RFBs can be scaled independently of power and capacity, but current commercial technology relies on vanadium, which is limited in the EU, creating supply security issues. Additionally, the harsh operating conditions and environmental concerns related to vanadium and fluorinated membrane components underscore the need for alternatives. Other technologies, like zinc-bromine systems, also present environmental risks, while approaches using more common metals, such as iron, require demanding operational conditions.
In contrast, organic flow batteries represent a promising avenue with the potential to leverage a diverse range of organic molecules for redox reactions. Despite being effective in small-scale experiments, their performance in larger systems has not been adequately explored, and challenges such as shunt currents and material availability must be addressed.
The VanillaFlow initiative aims to tackle these challenges by developing innovative pathways, focusing on chemical structures derived from vanillin and related aldehydes. The objectives include optimizing biotechnological processes for converting biomass into valuable redox-active molecules, integrating artificial intelligence for enhanced system design, and creating eco-friendly paper-based membranes.
By focusing on these areas, VanillaFlow aligns closely with the goals of the European energy transition, promoting renewable materials and effective energy storage solutions. The project’s innovations may significantly impact flow battery technology by producing sustainable materials from waste streams and developing low-cost alternatives to existing membranes, greatly enhancing the economic viability of flow batteries.
The cost-effective approach of VanillaFlow could revolutionize energy storage, especially in balancing renewable sources like wind and solar power. Furthermore, the scalability of the technology allows for integration with wind and solar parks, enhancing resource efficiency and reducing hazards associated with conventional batteries. This project also holds potential for wider applications, including improving fuel cell technology.Ultimately VanillaFlow aims to transform stationary energy storage, improve energy security, and promote a sustainable energy future by harnessing local resources and reducing reliance on expensive, imported materials.
In contrast, organic flow batteries represent a promising avenue with the potential to leverage a diverse range of organic molecules for redox reactions. Despite being effective in small-scale experiments, their performance in larger systems has not been adequately explored, and challenges such as shunt currents and material availability must be addressed.
The VanillaFlow initiative aims to tackle these challenges by developing innovative pathways, focusing on chemical structures derived from vanillin and related aldehydes. The objectives include optimizing biotechnological processes for converting biomass into valuable redox-active molecules, integrating artificial intelligence for enhanced system design, and creating eco-friendly paper-based membranes.
By focusing on these areas, VanillaFlow aligns closely with the goals of the European energy transition, promoting renewable materials and effective energy storage solutions. The project’s innovations may significantly impact flow battery technology by producing sustainable materials from waste streams and developing low-cost alternatives to existing membranes, greatly enhancing the economic viability of flow batteries.
The cost-effective approach of VanillaFlow could revolutionize energy storage, especially in balancing renewable sources like wind and solar power. Furthermore, the scalability of the technology allows for integration with wind and solar parks, enhancing resource efficiency and reducing hazards associated with conventional batteries. This project also holds potential for wider applications, including improving fuel cell technology.Ultimately VanillaFlow aims to transform stationary energy storage, improve energy security, and promote a sustainable energy future by harnessing local resources and reducing reliance on expensive, imported materials.
We have established a code pipeline to identify molecule candidates with high redox potential through advanced optimization techniques. The redox potential is estimated via computational methods, employing tools for molecular representation and energy computations. Preliminary analysis of a database with 9,000 molecules yielded promising results, indicating potential cell voltages over 1V. Currently, we are simplifying molecular structures to understand their impact on redox potential, addressing issues related to stability, solubility, and synthesis. Some molecules have been synthesized, although many lack sufficient solubility for use in flow battery technology.
Additionally, we explored the application of Large Language Models (LLMs) for knowledge extraction, creating knowledge graphs, and causal models. Our experiments demonstrated the effectiveness of LLMs in identifying key concepts and relationships from scientific literature. We also examined the ability of LLMs to generate directed acyclic graphs (DAGs) to identify cause-effect relationships, particularly in quinone toxicity, which aids in developing safer material designs.
Our research on fiber materials has expanded to investigate various crosslinkers and agents to optimize raw materials for functional membranes, focusing on the in situ polymerization of ionic liquid monomers within paper sheets. We analyzed the physicochemical properties of the ILs and employed solid-state NMR spectroscopy to monitor their interactions with the paper over time.We observed changes in the crystallinity of paper when treated with ILs, providing valuable insights into the compatibility of various ILs with specially designed paper materials. A scientific paper summarizing these findings is in preparation. We also advanced a solvent-free dynamic nuclear polarization (DNP) NMR technique that enhanced the sensitivity of NMR signals, allowing us to record detailed spatial relationships between ILs and paper substrates.Moreover we investigated multiple application methods, leading to five generations of paper-based membranes. Analyzing these membranes showed a trend of improved static cross-diffusion, though ionic conductivities remained below the benchmark of Nafion117.The performance of the paper-based membranes was assessed alongside commercial fluoropolymer-copolymer membranes. Tests indicated comparable performance for both organic and vanadium-based electrolytes, although capacity declined after a certain number of cycles due to cross-diffusion. The vanadium battery performed well initially but showed fluctuations in capacity thereafter.
To enhance the properties of carbon felts, we employed various treatment techniques, including activation, plasma modifications, and PDA coatings. The impact of these modifications was assessed using analytical methods, revealing successful introduction of oxygen-containing functional groups to the carbon felt surfaces. Preliminary results suggest that while activated felts exhibit higher specific powers, the performance enhancements due to treatments require further exploration. Initial design plans for a kW prototype and a test stand have been developed. Despite various assessments and analyses conducted, no exploitable items have yet been identified in this work package, and key challenges remain in scaling production from laboratory setups to larger plants. Future steps involve completing the inventory data configuration for the production phase, focusing on energy data and cost assumptions related to vanillin production and other materials.
Additionally, we explored the application of Large Language Models (LLMs) for knowledge extraction, creating knowledge graphs, and causal models. Our experiments demonstrated the effectiveness of LLMs in identifying key concepts and relationships from scientific literature. We also examined the ability of LLMs to generate directed acyclic graphs (DAGs) to identify cause-effect relationships, particularly in quinone toxicity, which aids in developing safer material designs.
Our research on fiber materials has expanded to investigate various crosslinkers and agents to optimize raw materials for functional membranes, focusing on the in situ polymerization of ionic liquid monomers within paper sheets. We analyzed the physicochemical properties of the ILs and employed solid-state NMR spectroscopy to monitor their interactions with the paper over time.We observed changes in the crystallinity of paper when treated with ILs, providing valuable insights into the compatibility of various ILs with specially designed paper materials. A scientific paper summarizing these findings is in preparation. We also advanced a solvent-free dynamic nuclear polarization (DNP) NMR technique that enhanced the sensitivity of NMR signals, allowing us to record detailed spatial relationships between ILs and paper substrates.Moreover we investigated multiple application methods, leading to five generations of paper-based membranes. Analyzing these membranes showed a trend of improved static cross-diffusion, though ionic conductivities remained below the benchmark of Nafion117.The performance of the paper-based membranes was assessed alongside commercial fluoropolymer-copolymer membranes. Tests indicated comparable performance for both organic and vanadium-based electrolytes, although capacity declined after a certain number of cycles due to cross-diffusion. The vanadium battery performed well initially but showed fluctuations in capacity thereafter.
To enhance the properties of carbon felts, we employed various treatment techniques, including activation, plasma modifications, and PDA coatings. The impact of these modifications was assessed using analytical methods, revealing successful introduction of oxygen-containing functional groups to the carbon felt surfaces. Preliminary results suggest that while activated felts exhibit higher specific powers, the performance enhancements due to treatments require further exploration. Initial design plans for a kW prototype and a test stand have been developed. Despite various assessments and analyses conducted, no exploitable items have yet been identified in this work package, and key challenges remain in scaling production from laboratory setups to larger plants. Future steps involve completing the inventory data configuration for the production phase, focusing on energy data and cost assumptions related to vanillin production and other materials.
Development of ion conductive paper based membranes, actions: patent preparation, market analysis, business development
Establishment of a large library of redox active molecules: validation of molecules from library in the lab,
Patent analysis tools using LLMs: market analysis, meeting with potentially interested companies
High performance carbon felts: Checking the feasibility and scalability as a function of cost
Novel redox active molecules: patent check, potential analysis of other application areas than RFBs
Separation of electrolytes: patenting, screening of other applications in other fields.
Establishment of a large library of redox active molecules: validation of molecules from library in the lab,
Patent analysis tools using LLMs: market analysis, meeting with potentially interested companies
High performance carbon felts: Checking the feasibility and scalability as a function of cost
Novel redox active molecules: patent check, potential analysis of other application areas than RFBs
Separation of electrolytes: patenting, screening of other applications in other fields.