Homogeneous nucleation of iron from supersaturated vapor investigated by molecular dynamics simulation

Lümmen, Norbert; Kraska, Thomas

doi:10.1016/j.jaerosci.2005.03.011

Cited by 41 publications

(29 citation statements)

References 37 publications

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“…The temperature trend shown in Fig. 7b has been found before in other systems (31,32) and explained by the fact that at constant supersaturation and varying temperature the density also has to vary (32), leading to the counterintuitive trend. A further explanation, being consistent with the latter one, can be drawn from the way how the critical cluster size is determined from experimental data.…”

Section: Nucleation Rates and Critical Cluster Sizesupporting

confidence: 67%

“…Toxvaerd (25,26), Laasonen et al (27), Wedekind et al (23), Horsch et al (28), and one of the present authors (29) investigated the homogeneous nucleation of Lennard-Jones systems. A similar approach has also been employed for the simulation of the formation of nanoparticles from highly supersaturated metal vapor (30)(31)(32)(33). The choice of methanol for this investigation has several reasons.…”

Section: Introductionmentioning

confidence: 99%

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Investigation of The Nucleation and Growth of Methanol Clusters from Supersaturated Vapor by Molecular Dynamics Simulations

2012

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Vapor-liquid nucleation and growth kinetics of methanol clusters were investigated by molecular dynamics simulations. Supersaturated states were generated by temperature quenches of a stable gas phase. The initial methanol vapor phase density varied from 0.056 to 0.446 mol/dm 3 , the target temperature after the quench ranged from 250 K to 290 K. The complete system consisted of methanol and argon, which is a carrier gas removing the latent heat of condensation from the system. The growth of the largest cluster in the system, the average cluster size, and the initial cluster size distributions were analyzed. The results were compared to calculations with the classical nucleation theory (CNT) using macroscopic properties obtained from simulations with the same molecular model. The rates calculated with the CNT and the simulation data at high supersaturation differed by two to three orders of magnitude. Simulation results and experimental data taken from the literature were consistently below the CNT values.

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Section: Nucleation Rates and Critical Cluster Sizesupporting

confidence: 67%

Section: Introductionmentioning

confidence: 99%

Investigation of The Nucleation and Growth of Methanol Clusters from Supersaturated Vapor by Molecular Dynamics Simulations

2012

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“…24,30 Inspection of Fig. For higher supersaturation in cases where the Yasuoka-Matsumoto method can be used the reproducibility of the obtained nucleation rate is better as already shown before.…”

Section: Temperature and Cluster Size Developmentmentioning

confidence: 59%

“…5,6 This is rather unexpected because a substance interacting by van der Waals interactions only should be easier to model than complex molecules such as water. 18,19,[21][22][23][24][25] The requirement of additional computational power for the intert gas atoms in the simulation is an obvious disadvantage. An alternative method to molecular-dynamics simulation is Monte Carlo simulation which has also been applied for the investigation of homogeneous nucleation.…”

Section: Introductionmentioning

confidence: 99%

Molecular-dynamics simulation of argon nucleation from supersaturated vapor in the NVE ensemble

Kraska

2006

The Journal of Chemical Physics

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The possibility to conduct simulations of homogeneous nucleation of argon from a supersaturated vapor phase using a microcanonical or NVE ensemble is evaluated (NVE: number of particles N, volume V, and energy E are constant). In order to initiate a phase separation kinetic energy is removed from the system in one step which transfers the system into a supersaturated state. After this temperature jump the simulation is continued in a NVE ensemble. The simulations are performed for different initial-state points and different temperature jumps. The cluster formation and growth over the course of the adiabatic simulations are analyzed. The progression of the temperature being related to the cluster size in NVE systems is traced. Also the influence of the size of the simulation system is investigated. For a certain range of low supersaturation a dynamic coexistence between two states has been found. Furthermore, the obtained nucleation rates are correlated with two simple functions. By applying the nucleation theorems to these functions the size and excess energy of the critical cluster are estimated. The results are consistent with other theoretical data and experimental data available in the literature.

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“…There are many possible force fields (a.k.a. PESs) (Mazzone 2000;Hendy et al 2003) but two used most often are the embedded atom method (Daw & Baskes 1984;Zhao et al 2001;Dong et al 2004;Lummen & Kraska 2004;Lummen & Kraska 2005;Lummen & Kraska 2005a, 2005b, 2005cRozas & Kraska 2007) and the Sutton-Chen potential (Kim et al 2007;Pawluk & Wang 2007;Yukna & Wang 2007;Hudson et al 2010;Kayhani et al 2010). …”

Section: Molecular Dynamics (Md) Simulations and Potential Energy Surmentioning

confidence: 99%

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Wang¹,

Hudson²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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Homogeneous nucleation of iron from supersaturated vapor investigated by molecular dynamics simulation

Cited by 41 publications

References 37 publications

Investigation of The Nucleation and Growth of Methanol Clusters from Supersaturated Vapor by Molecular Dynamics Simulations

Investigation of The Nucleation and Growth of Methanol Clusters from Supersaturated Vapor by Molecular Dynamics Simulations

Molecular-dynamics simulation of argon nucleation from supersaturated vapor in the NVE ensemble

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

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