Molecular-dynamics simulation of homogeneous nucleation in the vapor phase

2001 ◽  
Vol 115 (19) ◽  
pp. 8913-8920 ◽  
Author(s):  
S. Toxvaerd
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Vapor Phase ◽  
Homogeneous Nucleation ◽  
Dynamics Simulation

Molecular dynamics simulation of the solidification process of multicrystalline silicon from homogeneous nucleation to grain coarsening

CrystEngComm ◽  
2018 ◽  
Vol 20 (25) ◽  
pp. 3569-3580 ◽  
Author(s):  
Xiaoxiao Sui ◽  
Yongjian Cheng ◽  
Naigen Zhou ◽  
Binbing Tang ◽  
Lang Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Homogeneous Nucleation ◽  
Solidification Process ◽  
Dynamics Simulation ◽  
Multicrystalline Silicon ◽  
Solidification Processes ◽  
Dynamics Simulations ◽  
Weber Potential

Based on the Stillinger–Weber potential, molecular dynamics simulations of the solidification processes of multicrystalline silicon were carried out.

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

Investigation of Fractional Characteristic of Molecular Motion by Molecular Dynamics Simulation

2004 ◽  
Author(s):  
Chao Liu ◽  
Liming Wan ◽  
Xinming Zhang ◽  
Danling Zeng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Vapor Phase ◽  
Molecular Motion ◽  
Mean Free Path ◽  
Dynamics Simulation ◽  
Fractional Dimension ◽  
Time Step ◽  
Vapor Interface ◽  
Liquid Vapor

Molecular dynamics simulation (MDS) is adopted to investigate the characteristic of fractional motion of molecules in liquid phase, vapor phase and liquid-vapor interface in the paper. Based on the theory of mean free path and Shannon sampling theorem, the way to determine a universal criterion of time step of simulation is presented. It is shown that there exists difference in the regular pattern of molecular motion in the state of liquid and vapor phase. The fractional features are different for different matter states. Under the condition of same temperature, the characteristic fractional number of molecular motion in liquid state is greater than one in vapor state. It is shown that the fractional dimension numbers in the X, Y and Z direction of the liquid-vapor interface are different. This proves that the liquid-vapor interface has anisotropic character.

Molecular Dynamics Simulation of Homogeneous Nucleation in a Lennard Jones Liquid

2008 ◽  
Author(s):  
Aneet D. Narendra ◽  
Abhijit Mukherjee
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Time Scale ◽  
Homogeneous Nucleation ◽  
Life Time ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Different Temperatures ◽  
Laboratory Time

Examination of metastable states of fluids provides important information pertinent to cavitation and homogeneous nucleation. Homogeneous nucleation, in particular, is an important topic of research. Molecular Dynamics simulation is a well-endorsed method to simulate metastabilitites, as they are limited to mesoscopic scales of length and time and this life-time is essentially zero on a laboratory time scale. In the present study, a molecular dynamics code has been used in conjunction with MOLDY to investigate phase change in a Lennard-Jones liquid. The Lennard-Jones atoms were subjected to different temperatures at various number densities and the pressure was recorded for each case. The appearance of a change of phase is characterized by the formation of clusters or formation of voids as described by the radial distribution function.

Molecular Dynamics Simulation of Bubble Nucleation in Superheated Liquid

2010 ◽  
Author(s):  
Chao Liu ◽  
Xiaobo Wu ◽  
Hualing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Nucleation Rate ◽  
Homogeneous Nucleation ◽  
Argon Atom ◽  
Bubble Nucleation ◽  
Nucleation Theory ◽  
Dynamics Simulation ◽  
Superheated Liquid ◽  
Classic Nucleation Theory

The bubble homogeneous nucleation in superheated liquid argon is studied by molecular dynamics simulation in NVT ensemble. L-J potential is adopted for the interaction of argon atom. The simulated particle numbers of argon atom is 10976. The non-dimensional size of simulated box is 27.8×27.8×27.8. The initial non-dimensional temperature and density are 0.4 and 0.51 separately. The results show that the bubble homogeneous nucleation is divided into the waiting process, the appearing process of numerous small bubble nucleuses and the aggregation process of small bubble nucleuses. By fitting simulated data, we find that the bubble nucleation rate is eight orders of magnitudes bigger than the result of classic nucleation theory. The bubble nucleation rate increases along with the increasing of density and superheated temperature, which agrees well with one of classic nucleation theory.

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