Equilibrium structure of the computing model. is applied to the outer region (outside of the dashed circle) which is far away from the particle center during the entire heating/cooling process.
Time evolution of the temperature of two ZnO nanoparticles and tetradecane layers (particle radius 20 Å, heat power ). The dotted and dashed lines are the melting point of ZnO nanoparticle and the boiling point of bulk tetradecane , respectively.
Snapshots of particle structure at typical timesteps for the case of two ZnO nanoparticles of radius 20 Å with heat power . Gray: Zn; red: O; cyan: C. (a) At the end of heating; (b) during sintering; (c) before the nanoparticle crystallizes ; (d) after crystallization ; and (e) final structure .
Time evolution of the temperature of single ZnO nanoparticle and tetradecane layers. The “” denotes the temperature of three tetradecane layers near the particle surface. The dotted and dashed lines are the melting point of ZnO nanoparticle and the boiling point of bulk tetradecane, respectively.
Time evolution of temperature profiles of ZnO-tetradecane system for the case of particle radius 20 Å and heat power . The inset shows the fit with continuum theory prediction (dashed lines).
Interfacial thermal conductance between liquid/solid ZnO and tetradecane as a function of particle radius.
Time evolution of the ratio of solidlike atoms in each layer for the case of particle radius 20 Å and heat power . Red line, first layer (innermost); black line, sixth layer (outermost). The number of layered atoms is normalized by the total number of atoms in each layer.
Time evolution of gyration, radial position, and atom number of the biggest nucleus for the case of particle radius 20 Å and heat power . The atom number is normalized by the total number of atoms in the particle. The gyration and radial position use the left label and the atom number uses right label.
Kinetic (top), potential (middle), and total energy (bottom) development of ZnO particle layers during cooling process for the case of particle radius 20 Å and heat power . The closed and open symbols are for regular and double interaction strength, respectively. Squares: (innermost); up triangles: ; down triangles: (outermost). All energies are normalized by the total number of ZnO atoms.
Melting and solidification temperatures as a function of particle radius. Squares: melting temperature; up triangles: initiation solidification temperature; down triangles: completion solidification temperature. The dashed and solid lines are the MD calculated and experimental results of the melting temperature of bulk ZnO, respectively.
Solidification initiation temperature as function of quench rate.
Absolute change in energy during crystallization as a function of particle size. The change in the total energy characterizes latent heat of crystallization. During crystallization the decrease in the potential energy is more than the increase in the kinetic energy, thus the total energy decreases.
Density profiles of tetradecane at typical timesteps for the case of particle radius 20 Å and heat power .
Time evolution of the density of three tetradecane layers near the particle surface for the case of particle radius 20 Å and heat power .
Potential parameters used in MD simulations of ZnO-tetradecane.
Parameters fitted to diffusive heat flow equation.
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