A5101421782- Material Dynamics and Properties
- Block Copolymer Self-Assembly
- Theoretical and Computational Physics
- Rheology and Fluid Dynamics Studies
- Catalytic Processes in Materials Science
- Surfactants and Colloidal Systems
- Catalysis and Oxidation Reactions
- Catalysts for Methane Reforming
- Flame retardant materials and properties
- Glass properties and applications
- Spectroscopy and Quantum Chemical Studies
- Oxidative Organic Chemistry Reactions
- Electrostatics and Colloid Interactions
- CO2 Reduction Techniques and Catalysts
- Risk and Portfolio Optimization
- Photochemistry and Electron Transfer Studies
- Polyoxometalates: Synthesis and Applications
- Probabilistic and Robust Engineering Design
- Tribology and Wear Analysis
- Conducting polymers and applications
- Mathematical Approximation and Integration
- Polymer Nanocomposites and Properties
- Carbon dioxide utilization in catalysis
- Transition Metal Oxide Nanomaterials
- Advanced Nanomaterials in Catalysis
Zhejiang University of Technology
2025
Henan Polytechnic University
2021-2023
University of California, Davis
2005-2007
We develop a mesoscale polystyrene model based on atomistic simulations of oligomers using the iterative Boltzmann inversion method. The potential is optimized against simulation until radial distribution function generated from consistent with simulation. allows to elucidate polymer dynamics long chains. melts are investigated at various chain lengths between 15 and 240 monomers. Mean-squared displacements analyzed capture changing Rouse reptation behavior. reorientation behavior segmental...
The Iterative Boltzmann Inversion technique (also known as the Inverse Method) is generalized to polymer blends. We systematically optimize a mesoscale model against structure of blend. A polyisoprene−polystyrene blend used an example. Atomistic simulations short chains in miscible regime under melt conditions are taken starting point. and study onset phase separation with increasing chain length. separates at length 15 monomers where it was optimized, whereas atomistic shows only preference...
The authors have successfully developed a structurally coarse-grained 1,4-cis-polyisoprene-atactic polystyrene blend model by systematic mapping between detailed atomistic and mesoscale model. This is to their best knowledge the first time that chemically specific polymer has been used study phase separation morphology kinetics in blend. A optimized force-field many advantages over simple bead-spring models terms of representing chain microstructure. It keeps identity polymers, particularly...
Local structural and dynamic properties of atactic polystyrene in a mixed solvent cyclohexane (CH) N,N-dimethylformamide (DMF) have been investigated using molecular dynamics simulations. We measure local conformations the polymer classify them by distance angle distribution histograms. End-to-end distances structure factors are employed to describe static chains. Polystyrene concentration, including 1.6%, 4.8%, 14% (by weight), solution temperatures 300, 330, or 360 K used elucidate...
The chemical transformation of carbon dioxide (CO2) not only reduces the amount emitted into Earth’s atmosphere by humans, but also produces compounds that can be used as precursors for and fuel production. Herein, a selective catalytic conversion to methanol is achieved bifunctional molybdenum disulfide catalyst (MoS2) with magnesium oxide nickel potassium promoters. Molybdenum prepared supercritical ethanol method has large specific surface area presents good performance high selectivity...
We show the application of two recent developments in molecular simulations, density states (DOS) (Wang–Landau) Monte-Carlo and multiscale modeling, to understanding glass transition. First, we review DOS using two-dimensional Ising model without external field on lattices varying size. point out that can analyze resulting densities state a canonical microcanonical way starting from same simulations. The heat capacity is discussed both ensembles. Results ensembles off-lattice simulations...
Abstract A new type of carbon–silicon dual‐phase filler (CSDPF) was prepared from highly active and widely available humic acid low‐cost silica sol as raw materials, which were further used for styrene butadiene rubber (SBR) by ball milling carbonization methods. The effects the content bis(3‐triethoxysilylpropyl) tetrasulfide (TESPT) on structure surface properties CSDPF investigated systematically. Silica combined with in complexes form SiOC, while TESPT SiOSi CSDPF. As increased...