A5070852982- Polymer composites and self-healing
- Machine Learning in Materials Science
- Synthetic Organic Chemistry Methods
- Microbial Applications in Construction Materials
- Polymer crystallization and properties
- Corrosion Behavior and Inhibition
- Fuel Cells and Related Materials
- Crystallization and Solubility Studies
- Polydiacetylene-based materials and applications
- Sentiment Analysis and Opinion Mining
- Carbon dioxide utilization in catalysis
- Polymer Nanocomposites and Properties
- Structural Response to Dynamic Loads
- Polymer Foaming and Composites
- Fluid Dynamics Simulations and Interactions
- Additive Manufacturing and 3D Printing Technologies
- Cell Image Analysis Techniques
- Advanced Polymer Synthesis and Characterization
- Silicone and Siloxane Chemistry
- Parallel Computing and Optimization Techniques
- Catalysis and Oxidation Reactions
- Material Dynamics and Properties
- Covalent Organic Framework Applications
- Organic Electronics and Photovoltaics
- Genetics, Bioinformatics, and Biomedical Research
Tsinghua University
2019-2024
National University of Defense Technology
2020
Polyurethanes with covalent adaptable networks (CANs) have received extensive attention due to their recyclability and self-healability; meanwhile, how design regulate the structure properties of dynamically cross-linked polyurethanes biobased monomers is particular interest. Herein, we a new type polyurethane derived from polyol (castor oil) industrial bulk products: bisphenol isophorone diisocyanate. Furthermore, develop strategy rearrangement kinetics dynamic networks. The stronger...
Elastomers with high strength and toughness are in great demand. Previous research on elastomers focused mainly the design of new chemical structures, but their complicated synthesis process expensive monomers have restricted practical application these materials. Inspired by general filler effects, a strategy is proposed to remarkably enhance mechanical properties thermoplastic polyurethane (TPU) designing arrangement hard/soft segments using traditional compositions. By utilizing...
Four linear polyurea elastomers synthesized from two different diisocyanates, chain extenders and a common aliphatic amine-terminated polyether were used as models to investigate the effects of both diisocyanate structure aromatic disulfide extender on hard segmental packing self-healing ability. Both direct investigation segments indirect mobility soft dynamics carried out compare levels packing, leading agreed conclusions that correlated well with abilities polyureas. bonds had significant...
Based on the phenol–carbamate dynamic bond, we designed a strategy to regulate rearrangement kinetics of covalent network in polyurethanes by adjusting chemical structure aliphatic isocyanates.
Flexible polymers are widely used in the fields of wearable devices, soft robots, sensors, and other flexible electronics. Combining high strength elasticity, electrical conductivity, self-healability, surface tunable properties one material becomes a challenge for designing polymeric materials these applications, especially Herein, we propose "two birds with stone" strategy to synthesize thermal UV light adaptive polyurethane elastomers high-strength, self-healable, surface-modifiable...
Polyureas are known for their remarkable toughness, which originates from the nanoscale segregated morphology and hydrogen bonding between urea groups. However, underlying molecular mechanism of how microscopic structure results in macroscopic toughness is not fully understood. In this work, mechanical response microstructural evolution a model polyurea under uniaxial deformation were investigated via nonequilibrium dynamics simulations based on hybrid all-atom/coarse-grained model. The...
Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), novel framework for molecular dynamics (MD) simulations, with demonstration its capabilities context electrolytes lithium batteries. We design physics-inspired graph equivariant transformer architecture as backbone learn from quantum...
ABSTRACT We describe our contribution as industrial stakeholders to the existing open‐source GPU4PySCF project ( https://github.com/pyscf/gpu4pyscf ), a GPU‐accelerated Python quantum chemistry package. have integrated GPU acceleration into other PySCF functionalities including Density Functional Theory (DFT), geometry optimization, frequency analysis, solvent models, and density fitting technique. Through these contributions, v1.0 can now be regarded fully functional industrially relevant...
To meet the increasing demand of quantum chemistry calculations in data-driven chemical research, collaboration between industrial stakeholders and community has led to development GPU4PySCF, a GPU-accelerated Python package. This open-source project is accessible via its public GitHub repository at \url{https://github.com/pyscf/gpu4pyscf}. paper outlines primary features, innovations, advantages this When performing Density Functional Theory (DFT) on modern GPU platforms, GPU4PySCF delivers...
Typically, polyurea is a polymer forming microphase-separated structures. Various coarse-grained (CG) simulation models have been developed to study the microphase structure and viscoelastic properties of polyurea. However, since hydrogen atoms were modelled implicitly in existing CG models, anisotropic bonding between urea groups hard domain might not be treated properly. Here, we introduce hybrid all-atom/coarse-grained (AA/CG) model for polyurea, CGU model, which atomistic resolution are...
Because of its smallness and low probability formation, the determination size critical primary nucleus represents a great challenge in polymer crystallization. We are still missing feasible approach providing experimental access to nucleation. In this work, we investigated dependence incubation time on degree supersaturation for well-defined metastable regime prototypical conjugated polymer, i.e., poly(3-hexylthiophene). On basis Kashchiev's nucleation theorem verified by simulation model...
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of mechanics' (MM) limited functional forms, which offers efficiency. With rapid expansion synthetically accessible chemical space, traditional look-up table approaches face significant challenges. In this study, we address issue using modern data-driven approach, developing ByteFF, an Amber-compatible drug-like molecules. To create...
Most of the reported dynamic chemically cross-linked polymers, especially elastomers, have a low or mediate topology freezing temperature so that they will creep at high temperatures. In this study, via bulk polymerization commercial feedstocks such as aromatic amine-terminated polytetrahydrofuran and isocyanates, we obtained family polyureas with aniline–urea bonds varying from rigid plastics to elastomers. The exhibit vitrimer-like properties due degree network dissociation, possessing...
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of mechanics' (MM) limited functional forms, which offers efficiency. With rapid expansion synthetically accessible chemical space, traditional look-up table approaches face significant challenges. In this study, we address issue using modern data-driven approach, developing ByteFF, an Amber-compatible drug-like molecules. To create...
It has long been believed that uniformly cross-linked networks are beneficial to enhancing the toughness of elastomers and hydrogels by reducing stress concentration. However, in semicrystalline polymers, it is not clear yet whether network or worse for mechanical properties, since crystallinity associated with cross-linking also a key factor influencing properties. In this work, we designed chemically polyurethane crystalline segments either nonuniform length uniform length. The easier...
The paper provides a solution to the problem raised by Sunshine. For review mode of Amazon online market, article innovatively proposes Level Success model (LOS) help company determine whether product is successful after sales. based on quantification model, level and star model. three sub-models are analyzed AHP obtain weight vector, LOS obtained linear combination. quantization through natural language processing (NLP) Sentiment analysis text. combines quantifies helpful votes total Wilson...
ADVERTISEMENT RETURN TO ISSUEPREVCorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to "Reprocessable Cross-Linked Polyurethane with Dynamic and Tunable Phenol–Carbamate Network"Jiaxin ShiJiaxin ShiMore by Jiaxin Shi, Tianze ZhengTianze ZhengMore Zheng, Yao ZhangYao ZhangMore Zhang, Baohua GuoBaohua GuoMore Guo, Jun Xu*Jun XuMore Xuhttp://orcid.org/0000-0003-2345-0541Cite this: ACS Sustainable Chem. Eng. 2020, 8, 50, 18729Publication Date (Web):December 9, 2020Publication...
Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation motion with a numeric integrator. Due to physical constraints, time step integrator need be small maintain sufficient precision. This limits efficiency simulation. To this end, we introduce graph neural network (GNN) based model, MDNet, predict evolution coordinates and momentum large steps. In addition, MDNet can easily scale larger system, due its linear complexity respect system size. We...