2007
DOI: 10.1063/1.2752154
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Influence of thermostats and carrier gas on simulations of nucleation

Abstract: We investigate the influence of carrier gas and thermostat on molecular dynamics (MD) simulations of nucleation. The task of keeping the temperature constant in MD simulations is not trivial and an inefficient thermalization may have a strong influence on the results. Different thermostating mechanisms have been proposed and used in the past. In particular, we analyze the efficiency of velocity rescaling, Nose-Hoover, and a carrier gas (mimicking the experimental situation) by extensive MD simulations. Since n… Show more

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Cited by 81 publications
(99 citation statements)
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“…The temperature of the nucleating clusters varies during the nucleating, as also observed by [16,20], but this observation overshadows the fact that the nucleating clusters are cold at the onset of nucleation and remain cold during the nucleation.…”
Section: B the Nucleationmentioning
confidence: 73%
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“…The temperature of the nucleating clusters varies during the nucleating, as also observed by [16,20], but this observation overshadows the fact that the nucleating clusters are cold at the onset of nucleation and remain cold during the nucleation.…”
Section: B the Nucleationmentioning
confidence: 73%
“…The dynamics can, however, be constrained to a given mean temperature (NVT), e.g by a Nosé-Hover constraint [19]. As concluded in [20] and [13], a temperature constraint does not affect the homogeneous nucleation in the very big particle systems. We have performed NVE and NVT ensemble simulations and have reached to the same conclusion.…”
Section: Molecular Dynamics Simulation Of Homogeneous Nucle-ationmentioning
confidence: 99%
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“…In nucleation simulations, this simple method gives the same results as the use of a carrier gas for temperature control or other more sophisticated thermostat algorithms. 21,53 In the large-volumelow-nucleation-rate simulations presented here, the required amount of rescaling turns out to be extremely small: We can even turn off the velocity rescaling and still find very similar nucleation rates, see Sec. III D.…”
Section: A Simulation Code Setup and Parametersmentioning
confidence: 99%
“…These thermodynamic variables can in general be calculated by means of statistical averages; for example, the temperature T is related to the average kinetic energy [23,24]. More precisely, the temperature of a small system is defined here as the configurational average of the total mean kinetic energy of the system [24][25][26][27]. The difference between the partition function of macroscopic and small systems relies on the fact that the Hamiltonian H (p,q) of the latter contains long-range interactions [28,29], related to boundary effects and not necessarily to external bodies.…”
Section: B Thermodynamic Stability Approach To Small Systemsmentioning
confidence: 99%