We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersit...We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersity by means of computer simulations. The particle sizes are drawn at random from the Gaussian(G) and uniform(U) distribution functions.For these systems, we further consider two different kinds of particles, viz., particles having the same mass irrespective of size, and in the other case the mass of the particle scales with its size. It is observed that with increasing polydispersity,the value of T*initially increases due to improved packing efficiency(φ) followed by a decrease and terminates at δ ≈8%(U-system) and 14%(G-system) with no significant difference for both mass types. The interesting observation is that the particular value at which φ drops suddenly coincides with the peak of the heat capacity(CP) curve, indicating a transition. The quantification of local particle ordering through the hexatic order parameter(Q_6), Voronoi construction and pair correlation function reveals that the ordering decreases with increasing δ and T. Furthermore, the solid–liquid coexistence region for the G-system is shown to be comparatively wider in the T –δ plane phase diagram than that for the U system. Finally, the study of dynamics reveals that polydisperse systems relax faster compared to monodisperse systems;however, no significant qualitative differences, depending on the distribution type and mass polydispersity, are observed.展开更多
Numerical simulation is employed to investigate the initial state of avalanche in polydisperse particle systems.Nucleation and propagation processes are illustrated for pentadisperse and triadisperse particle systems,...Numerical simulation is employed to investigate the initial state of avalanche in polydisperse particle systems.Nucleation and propagation processes are illustrated for pentadisperse and triadisperse particle systems,respectively.In these processes,particles involved in the avalanche grow slowly in the early stage and explosively in the later stage,which is clearly different from the continuous and steady growth trend in the monodisperse system.By examining the avalanche propagation,the number growth of particles involved in the avalanche and the slope of the number growth,the initial state can be divided into three stages:T1(nucleation stage),T2(propagation stage),T3(overall avalanche stage).We focus on the characteristics of the avalanche in the T2 stage,and find that propagation distances increase almost linearly in both axial and radial directions in polydisperse systems.We also consider the distribution characteristics of the average coordination number and average velocity for the moving particles.The results support that the polydisperse particle systems are more stable in the T2 stage.展开更多
文摘We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersity by means of computer simulations. The particle sizes are drawn at random from the Gaussian(G) and uniform(U) distribution functions.For these systems, we further consider two different kinds of particles, viz., particles having the same mass irrespective of size, and in the other case the mass of the particle scales with its size. It is observed that with increasing polydispersity,the value of T*initially increases due to improved packing efficiency(φ) followed by a decrease and terminates at δ ≈8%(U-system) and 14%(G-system) with no significant difference for both mass types. The interesting observation is that the particular value at which φ drops suddenly coincides with the peak of the heat capacity(CP) curve, indicating a transition. The quantification of local particle ordering through the hexatic order parameter(Q_6), Voronoi construction and pair correlation function reveals that the ordering decreases with increasing δ and T. Furthermore, the solid–liquid coexistence region for the G-system is shown to be comparatively wider in the T –δ plane phase diagram than that for the U system. Finally, the study of dynamics reveals that polydisperse systems relax faster compared to monodisperse systems;however, no significant qualitative differences, depending on the distribution type and mass polydispersity, are observed.
基金Project supported by the Qingdao National Laboratory for Marine Science and Technology(Grant No.2015ASKJ01)the National Natural Science Foundation of China(Grant Nos.11972212,12072200,and 12002213).
文摘Numerical simulation is employed to investigate the initial state of avalanche in polydisperse particle systems.Nucleation and propagation processes are illustrated for pentadisperse and triadisperse particle systems,respectively.In these processes,particles involved in the avalanche grow slowly in the early stage and explosively in the later stage,which is clearly different from the continuous and steady growth trend in the monodisperse system.By examining the avalanche propagation,the number growth of particles involved in the avalanche and the slope of the number growth,the initial state can be divided into three stages:T1(nucleation stage),T2(propagation stage),T3(overall avalanche stage).We focus on the characteristics of the avalanche in the T2 stage,and find that propagation distances increase almost linearly in both axial and radial directions in polydisperse systems.We also consider the distribution characteristics of the average coordination number and average velocity for the moving particles.The results support that the polydisperse particle systems are more stable in the T2 stage.
