A5089018627- Fuel Cells and Related Materials
- Membrane-based Ion Separation Techniques
- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Advanced Battery Technologies Research
- Advanced battery technologies research
- Membrane Separation Technologies
- Electrocatalysts for Energy Conversion
- Polymer crystallization and properties
- melanin and skin pigmentation
- Advanced Battery Materials and Technologies
- Nanopore and Nanochannel Transport Studies
- Enzyme function and inhibition
- X-ray Diffraction in Crystallography
- Electrostatics and Colloid Interactions
- Elasticity and Material Modeling
- Advanced Sensor and Energy Harvesting Materials
- Advanced Materials and Mechanics
- Carbon dioxide utilization in catalysis
- Mechanical Failure Analysis and Simulation
- Silk-based biomaterials and applications
- Photochromic and Fluorescence Chemistry
- Titanium Alloys Microstructure and Properties
- Nonlinear Optical Materials Research
- CO2 Sequestration and Geologic Interactions
Changchun Institute of Applied Chemistry
2016-2024
Chinese Academy of Sciences
2016-2024
State Key Laboratory of Polymer Physics and Chemistry
2018-2024
University of Science and Technology of China
2020
University of Chinese Academy of Sciences
2017-2019
We built machine learning-based models to predict the performance of filtration membranes, and integrated them into homemade standalone software (polySML).
PolyNC directly infers properties based on human prompts and polymer structures, enabling an end-to-end learning that encourages the model to autonomously acquire fundamental knowledge, in a multi-task, multi-type unified manner.
Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to extremely time-consuming process large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) with coarse-grained GB implemented GALAMOST package investigate LC phase transitions mesogens small molecules, main-chain or side-chain polymers. For identical three different on cooling from...
The polarization curve is the most important profile to evaluate performance of proton-exchange membrane fuel cells (PEMFCs). To explore thermodynamic parameters and their correlation with composition, fabrication, operational settings, a comprehensive data set consisting 446 curves from 191 perfluorosulfonate 255 sulfonated hydrocarbon-based PEMs collected. Then, Markov chain Monte Carlo simulation within Bayesian frame provides higher than 93% confidence extract six including open-circuit...
Developing novel hydrocarbon-based proton exchange membranes is at the Frontier of research on fuel cells, batteries and electrolysis, aiming to reach demand for advanced performance in conductivity, retardation, swelling, mechanical thermal stability <italic>etc.</italic>
Integrating natural macromolecules, e.g. proteins, is a progressive trend in the fabrication of biocompatible sub-micrometer fibers with tunable diameters using electrospinning technique. The correlation between solution properties and electrospun morphology critical; it quite clear for synthetic linear polymer solutions but remains uncertain protein. Here, we report determination protein-polymer poly(ethylene oxide) (PEO) zein, storage protein from corn. viscosity zein/PEO mixed can be well...
Abstract Polyurethane elastomers (PUEs) are broadening applications attributed to their highly tunable mechanical properties, and the stress–strain curve is one of most important characters. Theoretically, dozens constitutive models have been developed interpret for rubber‐like materials but applicability on PUEs still suspicious, which results in selection initialization model parameters need expertise experience. We performed a statistical assessment 25 (10 physical 15 phenomenological)...
Nafion, a classic of perfluorosulfonic acid ionomers, has broad applications in proton conduction, attributed from the unique structures. However, satisfactory structure model theoretical calculation and simulation that can match with well-known experimental observations is still absent. We performed GPU-accelerated molecular dynamics simulations to investigate assembled structures Nafion at different water contents based on an anisotropic coarse-grained equipped Gay-Berne potential....
We are facing a new era with plenty of scientific data, which stimulates the born materials genome (MG).It tackles huge amount data to informatics, and finally provides wisdom for development novel superior properties.Representative successes in applying MG variant purposes, including clean energy, gas separation, alloy, catalyst functional polymer etc., have been summarized, approaches suggestions further presented this review.Though there still alternative challenges advancement MG, it...
Water in polymer matrixes is likely to show anomalous dynamics, a problem that has not been well understood yet. Here, we performed atomistic molecular dynamics simulations study the water polyamide (PA) matrix, bulk phase of well-known reverse osmosis membranes. For time-dependent ensemble average, molecules experienced ballistic diffusion at shorter time scale, followed by crossover from subdiffusion Brownian scale ∼10 ns, and non-Gaussian diffusion, an indication sticks on even region....
Abstract Acrylonitrile‐butadiene‐styrene (ABS) resins have broad applications in automotive, transportation, and electronic industry attributed from their steadily tunable mechanical properties though varying compositions. It arises a question whether the additivity principle is applicable composition‐mechanical relationship. Here, we evaluated applicability of for Young's modulus (YM), tensile strength (TS), elongation at break (EB), based on collection 360 ABS literatures commercial...
The correlation between binding energies and bioactivities is the core of structure‐based computer‐aided drug design. However, many models to address this are still strongly system‐dependent at current stage. We constructed two explicit correlate with inhibitory activities flavonoids sulfonyl‐pyridazinones as inhibitors aldose reductase. introduction multiple complex states comprised protein, coenzyme, substrate, inhibitor can remarkably improve coefficients, compared that using single...