A5100397559- nanoparticles nucleation surface interactions
- Intermetallics and Advanced Alloy Properties
- Material Dynamics and Properties
- Solidification and crystal growth phenomena
- Electrohydrodynamics and Fluid Dynamics
- Theoretical and Computational Physics
- Additive Manufacturing Materials and Processes
- Microstructure and mechanical properties
- Aluminum Alloys Composites Properties
- Spectroscopy and Quantum Chemical Studies
- High Entropy Alloys Studies
- Catalytic C–H Functionalization Methods
- High-Temperature Coating Behaviors
- Titanium Alloys Microstructure and Properties
- Fluid Dynamics and Heat Transfer
- Additive Manufacturing and 3D Printing Technologies
- Photonic Crystals and Applications
- Pickering emulsions and particle stabilization
- Plant and animal studies
- Aluminum Alloy Microstructure Properties
- Metallurgical and Alloy Processes
- Crystallization and Solubility Studies
- Laser-induced spectroscopy and plasma
- Advanced Materials and Mechanics
- Quantum many-body systems
East China Normal University
2016-2025
Wuhan Polytechnic University
2023-2025
University of Kansas
2011-2024
Shanghai University
2021-2024
Xichang University
2024
Henan Polytechnic University
2023
Central South University
1996-2023
South China University of Technology
2000-2023
Chongqing Technology and Business University
2022-2023
Chongqing Normal University
2022
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is choice an appropriate model for electrode. Typically, such simulations electrode surface modeled using a uniform fixed charge on each atoms, which ignores response to local fluctuations electrolyte solution. In this work, we evaluate and compare Fixed Charge Method (FCM) with more realistic Constant Potential (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], charges fluctuate order...
Nonequilibrium kinetic properties of alloy crystal-melt interfaces are calculated by molecular-dynamics simulations. The relationships between the interface velocity, thermodynamic driving force, and solute partition coefficient computed analyzed within framework theories accounting for trapping drag. results show a transition to complete at high growth velocities, establish appreciable drag low provide insights into nature crystalline anisotropies effects on mobilities.
The generation and dissipation of latent heat at the moving solid–liquid boundary during non-equilibrium molecular dynamics (MD) simulations crystallization can lead to significant underestimations interface mobility. In this work we examine flow problem in detail for an embedded atom description pure Ni offer strategies obtain accurate value kinetic coefficient, μ. For free-solidification which entire system is thermostated using a Nose–Hoover or velocity rescaling algorithm non-uniform...
Femtosecond laser ablation (FLA) has been playing a prominent role in precision fabrication of material because its circumvention thermal effect and extremely high spatial resolution. Molecular dynamics modeling, as powerful tool to study the mechanism femtosecond ablation, still lacks connection between simulation results experimental observations at present. Here we combine single-shot chirped spectral mapping ultrafast photography (CSMUP) technique experiment three-dimensional...
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The is observed in solid-Al-liquid-Pb system and involves formation liquid interfacial film Al with width that grows logarithmically as bulk melting temperature approached from below, consistent current theories premelting. behavior leads to change dependence diffusion coefficient region could have important consequences for phenomena such particle...
An efficient cascade copper-catalyzed intermolecular Ullmann-type C–N coupling/enamine condensation reaction is described, in which ortho-acylanilines and alkenyl iodides converted to multisubstituted quinolines good excellent yields.
The packing geometry of granular solids and other amorphous materials is important to understand their macroscopic behaviors. However, particle-scale assembly mechanism the underlying statistical mechanical laws remain unclear. In this work, we develop a model generate local structures spheres by parking them sequentially stochastically, connect fluctuating thermodynamic equations state. influences entropy, friction, action on configurations are decomposed with aid an effective interparticle...
Abstract Background: Documents play an essential role in societal operations, where ensuring their authenticity and integrity is paramount. Despite this, documents are susceptible to alterations, such as forgery or tampering, which can undermine reliability. Forensic document examination critical detecting these modifications, thus safeguarding legal procedural standards. Aims Objectives: Conventionally, examinations have concentrated on elements printing devices, formatting, print...
Laser powder bed fusion (L-PBF) technology has a wide range of applications in the forming ceramic materials, polymer and metal especially fields biomedical, aerospace, automotive porous materials showing unique advantages. However, microstructure properties iron matrix composite powders formed by L-PBF reinforced polymers have rarely been studied. In this paper, was used to prepare material epoxy resin (ER) as binder. Firstly, according strength precision billet, scanning speed, laser...
We calculate the solid-liquid interfacial free energy gamma(sl) for Lennard-Jones (LJ) system at several points along pressure-temperature coexistence curve using molecular-dynamics simulation and Gibbs-Cahn integration. This method uses excess (e) stress (tau) to determine a differential equation as function of temperature. Given values (100), (110), (111) LJ interfaces triple-point temperature (T( *)=kT/varepsilon=0.618), previously obtained cleaving by Davidchack Laird [J. Chem. Phys....
In order to understand the defect trapping during solidification in pure elements, we have performed molecular dynamics simulations on both aluminum and nickel. We find that vacancies are dominant defects product crystals for metals. For slight undercooling, vacancy concentration strongly depends growth velocity, rather than orientations, there is an approximately linear relationship between velocity concentration. However, deep shows a remarkable anisotropy (100) (110) orientations. Based...
Using the replica-exchange molecular dynamics method (REMD), we have investigated size dependence of melting behavior iron nanoparticles. Comparing to conventional (MD), REMD is found be very efficient in determining point by avoiding superheating and undercooling phenomena. With accurate determination point, find that temperature does not follow linearly with inverse size. By incorporating dependent thickness surface liquid layer which observed our simulation, propose a revised skin model...
Using molecular dynamics simulations, disorder trapping associated with solidification is studied for the (100), (110), and (111) growth directions in $B2$ NiAl ordered alloy compound. At high interface velocities we observe pronounced defect trapping, i.e., formation of antisite defects vacancies crystal at higher than equilibrium concentrations upon rapid solidification. The are located primarily on Ni sublattice majority atoms Al sublattice, while concentration negligibly small. found to...
We report a nickel/NHC-catalyzed branched-selective α-crotylation of simple ketones using 1,3-butadiene as the alkylation agent. This reaction is regioselective and operated under pH redox-neutral conditions. Water was used sole additive, which significantly accelerates transformation.
Selective laser melting (SLM) additive manufacturing technology with different oxygen contents leads to the appearance of spherical solids sizes on surface part, which affects mechanical properties roughness, etc.