A5073851738- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Advanced Battery Technologies Research
- Advanced Battery Materials and Technologies
- Analytical Chemistry and Chromatography
- Advancements in Battery Materials
- Conducting polymers and applications
- Fuel Cells and Related Materials
- Electronic and Structural Properties of Oxides
- Polymer crystallization and properties
- Vehicle License Plate Recognition
- Combustion and Detonation Processes
- Electrochemical Analysis and Applications
- Analytical Chemistry and Sensors
- Advanced Data Processing Techniques
- Industrial Vision Systems and Defect Detection
- Surfactants and Colloidal Systems
- Process Optimization and Integration
- Advanced Chemical Sensor Technologies
- Fire dynamics and safety research
- Various Chemistry Research Topics
- Image and Object Detection Techniques
- Risk and Safety Analysis
- Ionic liquids properties and applications
- Crystallization and Solubility Studies
Georgia Institute of Technology
2018-2023
3M (United States)
2022
Polymer Genome is a web-based machine-learning capability to perform near-instantaneous predictions of variety polymer properties. The prediction models are trained on (and interpolate between) an underlying database polymers and their properties obtained from first principles computations experimental measurements. In this contribution, we provide overview some the critical technical aspects Genome, including data curation, representation, learning algorithms, model usage. Then, series...
Solubility parameter models are widely used to select suitable solvents/nonsolvents for polymers in a variety of processing and engineering applications. In this study, we focus on two well-established models, namely, the Hildebrand Hansen solubility models. Both built basis notion "like dissolves like" identify liquid as good solvent polymer if parameters close each other. Here make critical quantitative assessment accuracy/utility these by comparing their predictions against actual...
The electrochemical stability window (ESW) is a fundamental consideration for choosing polymers as solid electrolytes in lithium-ion batteries. Morphological and chemical aspects of the polymer matrix its complex interactions with lithium salts make it difficult to estimate ESW electrolyte, either computationally or experimentally. In this work, we propose practical computational procedure due just one dominant factor, i.e., matrix, using first-principles density functional theory...
Polymer solubility is critical for a variety of industrial and research applications such as plastics recycling, drug delivery, membrane science, microlithography. For novel polymers, it often an arduous process to find the appropriate solvents polymer dissolution. Heuristic approaches, parameters, provide only limited guidance with respect solvent prediction design. The present work highlights data-driven paradigm selection in polymers. this purpose, we utilize deep neural network trained...
The degree of crystallinity a polymer is critical parameter that controls variety properties. A high associated with excellent mechanical properties crucial for high-performing applications like composites. Low promotes ion and gas mobility battery membrane applications. Experimental determination the new polymers time cost intensive. data-driven machine learning-based method capable rapidly predicting could counter these disadvantages be used to screen myriad in fast, inexpensive fashion....
Abstract In the broader polymer field, term ‘crystallinity’ is often used rather loosely. However, increasingly, it becomes critical to clearly distinguish between degree of crystallinity, which provides fractional amount crystalline phase in a polymer, and quality, describes perfection moieties that may form polymer. The reason these different structural features dictate important properties plastic materials, including mechanical commodity polymers behavior macromolecular ferroelectrics;...
Ionic liquids (ILs) are salts, composed of asymmetric cations and anions, typically existing as at ambient temperatures. They have found widespread applications in energy storage devices, dye-sensitized solar cells, sensors because their high ionic conductivity inherent thermal stability. However, measuring the ILs by physical methods is time-consuming expensive, whereas use computational screening testing can be rapid effective. In this study, we used experimentally measured published data...
We present machine learning models trained on experimental data to predict room-temperature solubility for any polymer–solvent pair.
Despite their numerous benefits, the use of solid-polymer electrolytes, such as polyethylene oxide (PEO), in next-generation Li-ion batteries is constrained by lower ionic conductivity. To overcome this bottleneck and design materials with higher conductivity, it important to elucidate underlying atomistic mechanisms adsorption materials. Here, we have performed a comprehensive statistical analysis interaction Li Li+ at locations crystalline amorphous PEO. Our in-depth Li–O bonding...
Machine learning (ML) has emerged as a promising technology to accelerate materials discovery.
The electrochemical stability window (ESW) is a fundamental consideration for choosing polymers as solid electrolytes in lithium-ion batteries. inherent morphological and chemical intricacy of the polymer matrix complicated interactions with lithium salts make theoretical experimental determination ESWs difficult. Considering dominant role governing ESW electrolytes, this work, we propose computational procedure to estimate using first-principles density functional theory computations...
This paper proposes a solution to an Industry related problem by automating the process of chamfering. Before chambering takes place there is for laser engraving where series alpha numerical characters are being engraved in metal sheet. The workers have manually load sheet on table and while loading sheets they check it should be present top When put table, machine(motor) turned place. While sheet, sometimes unknowingly tend upside down so that part opposite side. makes totally unusable. For...
Solid state batteries are a promising replacement for traditional liquid electrolyte due to their superior stability and inflammability. Conventional lithium ion use an organic electrolyte, which is potential hazard when it undergoes decomposition reaction leading explosion. A solid, non- flammable alternative. However, the chemical space of polymers diverse identifying new materials electrolytes requires critical screening criterion. Polymer flammability can be quantified using limiting...
As renewable energy sources are increasingly gaining traction as an alternative to scarce fossil fuels, exploratory research on storage devices which reliable, cost-effective and have low losses has become prolific. This spearheaded the development of solid polymer electrolytes for safer lithium-ion batteries with comparable properties conventional liquid electrolyte-based batteries. Synthesizing involves preparing electrolyte film from a solution Li-ion salts in appropriate solvent....
The increasing awareness to maximize the use of energy resources has led exploration in effective storage viz. high density batteries which are reliable, cost-effective and have low losses. This spearheaded development solid polymer electrolytes for safer lithium-ion with comparable properties conventional liquid electrolyte-based batteries. Since functions as electrolyte well separator, they must possess a number critical seamlessly function battery. electrochemical stability window (ESW)...