Tests of the homogeneous nucleation theory with molecular-dynamics simulations. I. Lennard-Jones molecules

2005 ◽  
Vol 122 (18) ◽  
pp. 184514 ◽  
Author(s):  
Kyoko K. Tanaka ◽  
Katsuyuki Kawamura ◽  
Hidekazu Tanaka ◽  
Kiyoshi Nakazawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Homogeneous Nucleation ◽  
Nucleation Theory ◽  
Lennard Jones ◽  
Homogeneous Nucleation Theory ◽  
Dynamics Simulations

Homogeneous nucleation of NaCl in supersaturated solutions

2021 ◽  
Author(s):  
Cintia Pulido Lamas ◽  
Jorge R. Espinosa ◽  
María Martín Conde ◽  
Jorge Ramirez ◽  
Pablo Montero de Hijes ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Homogeneous Nucleation ◽  
Nucleation Theory ◽  
Classical Nucleation Theory ◽  
Approximate Approach ◽  
Seeding Method ◽  
Dynamics Simulations ◽  
Supersaturated Solutions

The Seeding method is an approximate approach to investigate nucleation that combines molecular dynamics simulations with classical nucleation theory. This technique has been successfully implemented in a broad range of...

scholarly journals Shear-rate dependence of thermodynamic properties of the Lennard-Jones truncated and shifted fluid by molecular dynamics simulations

2021 ◽  
Author(s):  
Martin P. Lautenschlaeger ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Rate Dependence ◽  
Lennard Jones ◽  
Fluid Properties ◽  
Dynamics Simulations ◽  
Shear Rate Dependence

It was shown recently that using the two-gradient method, thermal, caloric, and transport properties of fluids under quasi-equilibrium conditions can be determined simultaneously from nonequilibrium molecular dynamics simulations. It is shown here that the influence of shear stresses on these properties can also be studied using the same method. The studied fluid is described by the Lennard-Jones truncated and shifted potential with the cut-off radius r*c = 2.5σ. For a given temperature T and density ρ, the influence of the shear rate on the following fluid properties is determined: pressure p, internal energy u, enthalpy h, isobaric heat capacity cp, thermal expansion coefficient αp, shear viscosity η, and self-diffusion coefficient D. Data for 27 state points in the range of T ∈ [0.7, 8.0] and ρ ∈ [0.3, 1.0] are reported for five different shear rates (γ ̇ ∈ [0.1,1.0]). Correlations for all properties are provided and compared with literature data. An influence of the shear stress on the fluid properties was found only for states with low temperature and high density. The shear-rate dependence is caused by changes in the local structure of the fluid which were also investigated in the present work. A criterion for identifying the regions in which a given shear stress has an influence on the fluid properties was developed. It is based on information on the local structure of the fluid. For the self-diffusivity, shear-induced anisotropic effects were observed and are discussed.

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.

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