Molecular dynamics simulation of pressure dependence of cluster growth in inert gas condensation

2007 ◽  
Vol 75 (17) ◽  
Author(s):  
E. Kesälä ◽  
A. Kuronen ◽  
K. Nordlund
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pressure Dependence ◽  
Dynamics Simulation ◽  
Inert Gas ◽  
Cluster Growth ◽  
Gas Condensation ◽  
Inert Gas Condensation

Molecular Dynamics Investigation of Structure Evolution and Thermodynamics of Ni-fe Nanoparticles During Inert Gas Condensation

2021 ◽  
Author(s):  
Bei Li ◽  
Lei Pan ◽  
Changan Liu ◽  
Xu Zhang
Keyword(s):  
Molecular Dynamics ◽  
Solid Phase ◽  
Cluster Formation ◽  
Spherical Shape ◽  
Inert Gas ◽  
Structure Evolution ◽  
Solidification Temperature ◽  
Gas Condensation ◽  
Inert Gas Condensation ◽  
Fe Nanoparticles

Abstract Synthesis of magnetic nanoparticles is relevant to many applications in the fields of catalysis, energy storage and biomedicine, etc. Understanding the growth mechanisms and morphology of nanoparticles during inert gas condensation is crucial to rationally improve the performance of the final nanoparticles. In this work, molecular dynamics simulations are carried out to study the structural and thermodynamic behavior of Ni-Fe nanoparticles from homogenous vapor phase in Ar atmosphere. It is revealed that the final morphology of the resulting nanoparticles presents a spherical shape by cluster coalescence at high temperatures where the small clusters are liquid droplets prior to their collisions. However, probabilistic nucleation and cluster growth indicate that the occurrence of spherical shape is more controlled by the probability limits for different Fe concentrations. Meanwhile, a larger inert gas density induces a more efficient cooling effect leading to a larger probability control of the cluster formation with non-spherical shape by agglomeration. Furthermore, the solidification of the as-formed Ni-Fe clusters is examined by evaluating the evolution of crystalline and amorphous structure. The linear scaling-down dependence of the solidification temperature on the reciprocal of the nanoparticle size clearly signifies a linear size-depression effect for the liquid-to-solid phase change of Ni-Fe nanoparticles. Our findings thus extend the current understanding of inert gas condensation behavior and mechanisms of Ni-Fe nanoparticles from an atomic/molecular perspective.

scholarly journals Molecular dynamics simulation of gold cluster growth during sputter deposition

2016 ◽  
Vol 119 (18) ◽  
pp. 185301 ◽  
Author(s):  
J. W. Abraham ◽  
T. Strunskus ◽  
F. Faupel ◽  
M. Bonitz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gold Cluster ◽  
Sputter Deposition ◽  
Dynamics Simulation ◽  
Cluster Growth

Molecular Dynamics Simulation of Large Cluster Growth

1993 ◽  
Vol 334 ◽  
Author(s):  
Michael R. Zachariah ◽  
Michael J. Carrier ◽  
Estela Blaisten-Barojas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Size Range ◽  
Dynamics Simulation ◽  
Silicon Cluster ◽  
Cluster Growth ◽  
Cluster Morphology ◽  
Kinetic Rates ◽  
Large Heat ◽  
The Impact

AbstractClassical Molecular dynamics simulation of silicon cluster growth (up to 1000 atoms) have been conducted using the Stillinger-Weber 3-body interaction potential. The cluster binding energy has been fit to an expression that separates the surface and bulk contribution to the energy over a wide temperature and size range. Cluster growth simulations show that large heat release results from new bond formation at gas kinetic rates (i.e. sticking coefficient = unity). Temperature was found to be the primary controlling process parameter in the evolution of cluster morphology from an aggregate to a coalesced cluster below 1000 K, with the impact parameter playing a secondary role.

Molecular-dynamics study of the density scaling of inert gas condensation

2005 ◽  
Vol 123 (15) ◽  
pp. 154314 ◽  
Author(s):  
P. Krasnochtchekov ◽  
K. Albe ◽  
Y. Ashkenazy ◽  
R. S. Averback
Keyword(s):  
Molecular Dynamics ◽  
Inert Gas ◽  
Gas Condensation ◽  
Inert Gas Condensation
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