A5047282717- Machine Learning in Materials Science
- Dielectric materials and actuators
- High voltage insulation and dielectric phenomena
- Computational Drug Discovery Methods
- Advanced Sensor and Energy Harvesting Materials
- Fuel Cells and Related Materials
- Advanced Sensor and Control Systems
- Conducting polymers and applications
- Remote Sensing and Land Use
- Advanced Battery Technologies Research
- Multilevel Inverters and Converters
- Covalent Organic Framework Applications
- Industrial Technology and Control Systems
- Hydraulic and Pneumatic Systems
- Advanced Battery Materials and Technologies
- Advanced Algorithms and Applications
- Silicon Carbide Semiconductor Technologies
- Advanced DC-DC Converters
- Catalytic Processes in Materials Science
- Power Systems and Technologies
- Advanced Computational Techniques and Applications
- Power Transformer Diagnostics and Insulation
- Polymer crystallization and properties
- Ferroelectric and Piezoelectric Materials
- Electric and Hybrid Vehicle Technologies
Georgia Institute of Technology
2018-2024
Xiamen University of Technology
2024
Southwest Jiaotong University
2017-2023
Keio University Shonan Fujisawa
2023
Shanghai Jiao Tong University
2023
Digital China Health (China)
2023
Shanghai Institute of Technology
2021
University of Connecticut
2014-2021
Northwest University
2005-2021
Inner Mongolia Electric Power Survey & Design Institute (China)
2021
Abstract Simulations based on solving the Kohn-Sham (KS) equation of density functional theory (DFT) have become a vital component modern materials and chemical sciences research development portfolios. Despite its versatility, routine DFT calculations are usually limited to few hundred atoms due computational bottleneck posed by KS equation. Here we introduce machine-learning-based scheme efficiently assimilate function equation, by-pass it directly, rapidly, accurately predict electronic...
Conjugated microporous polymers having thiophene building blocks (SCMPs), which originated from ethynylbenzene monomers with 2,3,5-tribromothiophene, were designedly synthesized through Pd(0)/CuI catalyzed Sonogashira-Hagihara cross-coupling polymerization. The morphologies, structure and physicochemical properties of the as-synthesized products characterized scanning electron microscope (SEM), thermogravimeter analysis (TGA), (13)C CP/MAS solid state NMR Fourier transform infrared...
Abstract Emerging machine learning (ML)-based approaches provide powerful and novel tools to study a variety of physical chemical problems. In this contribution, we outline universal strategy create ML-based atomistic force fields, which can be used perform high-fidelity molecular dynamics simulations. This scheme involves (1) preparing big reference dataset atomic environments forces with sufficiently low noise, e.g., using density functional theory or higher-level methods, (2) utilizing...
Flexible dielectrics operable under simultaneous electric and thermal extremes are critical to advanced electronics for ultrahigh densities and/or harsh conditions. However, conventional high-performance polymer generally have conjugated aromatic backbones, leading limited bandgaps hence high conduction loss poor energy densities, especially at elevated temperatures. A polyoxafluoronorbornene is reported, which has a key design feature in that it polyolefin consisting of repeating units...
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...
A paradigm-shifting design strategy is demonstrated that unifies the treatment of electronic and conformational properties polymer dielectrics for concurrent high electric field elevated temperature harsh conditions.
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...
Experimental studies and theoretical predictions have been conducted to investigate magnetic properties of transition metal-substituted hydroxyapatite.
Modern data-driven tools are transforming application-specific polymer development cycles. Surrogate models that can be trained to predict the properties of new polymers becoming commonplace. Nevertheless, these do not utilize full breadth knowledge available in datasets, which oftentimes sparse; inherent correlations between different property datasets disregarded. Here, we demonstrate potency multi-task learning approaches exploit such effectively, particularly when some dataset sizes...
The design/discovery of new materials is highly nontrivial owing to the near-infinite possibilities material candidates and multiple required property/performance objectives. Thus, machine learning tools are now commonly employed virtually screen with desired properties by a theoretical mapping from material-to-property space, referred as forward problem. However, this approach inefficient severely constrained that human imagination can conceive. in work on polymers, we tackle discovery...
A central challenge in the development of next-generation sustainable materials is to design polymers that can easily revert back their monomeric starting material through chemical recycling monomer (CRM). An emerging class displays efficient CRM are thiolactones, which exhibit rapid rates polymerization and depolymerization. This report details thermodynamics for a series thiolactone monomers systematic changes substitution patterns sulfur heteroatom incorporation. Additionally,...
Dielectric polymers that can withstand harsh conditions of simultaneous high electric field and elevated temperature are widely used in electrical electronic systems. However, traditionally, the thermal stability is engineered based on highly conjugated aromatic molecular structures, giving rise to soring charge transport thus poor charge–discharge efficiency under concurrent temperature. Here, we locally improved rotational flexibility phenylenediamine linkage structure polyetherimide (PEI)...
Abstract The electronic band structure, especially the defect states at conduction tail, dominates electron transport and electrical degradation of a dielectric material under an extremely high electric field. However, structure in is barely well studied due to experimental challenges detecting field, i.e., prebreakdown. In this work, polymer films probed through situ prebreakdown measurement method conjunction with space‐charge‐limited‐current spectroscopic analysis. An exponential...
To overcome the drawbacks of conventional gate drive, in this paper a closed-loop control method is proposed. In novel method, switching speed, specifically di/dt, measured from voltage across parasitic inductance IGBT module and employed to adaptively adjust drive speed according preset reference. As result, both overshoot current can be effectively controlled. This new enables programmable allows full use capability power devices. The oscillations during are also reduced associated EMI...
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....
Metal–polymer interface plays a crucial role in controlling the dielectric performance all flexible electronics. Ideally, formation of Schottky barrier due to large band offset electron affinity polymer over work function electrode should sufficiently impede charge injection. Arguably, however, such an injection has hardly been indisputably verified polymer–metal junctions ever-existing surface states, which dramatically compromise thus leading undesired high electrical conduction. Here, we...
Membrane-based organic solvent separations are rapidly emerging as a promising class of technologies for enhancing the energy efficiency existing separation and purification systems. Polymeric membranes have shown promise in fractionation or splitting complex mixtures molecules such crude oil. Determining performance polymer membrane when challenged with mixture has thus far occurred an ad hoc manner, methods to predict based on composition chemistry unavailable. Here, we combine...
The electronic structure of an insulator encodes essential signatures its short-term electrical performance and long-term reliability. A critical long-standing challenge though is that key features the (and evolution) under realistic conditions have not been entirely accessible, either via experimental or computational approaches, due to inherent complexities involved. In this comprehensive study, we reveal role chemical morphological imperfections inevitably exist within technologically...
The development of high performance flame retardant materials with better thermal insulation properties is great importance for saving energy in modern building construction.
Herein, two conjugated microporous polymers (CMPs) containing dual heteroatoms (named as CMPSNs) were synthesized using 4,7-dibromobenzo[c][1,2,5]thiadiazole and alkynyl monomers the building blocks though a Sonogashira–Hagihara cross-coupling reaction for efficient removal of antibiotics from water. Fourier transform infrared spectroscopy (FT-IR), 13C CP/MAS solid-state NMR, ultraviolet (UV) adsorption fluorescence used to confirm structure resulting CMPSNs. Under our synthesis conditions,...