Molecular dynamics simulation of bubble nucleation in two-component Lennard-Jones solutions

[Display omitted] •Nucleation of bubble in two-component Lennard-Jones solutions is investigated.•The method of molecular dynamics (MD) simulation is used.•The results of simulation are compared with classical nucleation theory (CNT).•The effect of the size of a critical bubble and its composition o...

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Bibliographic Details
Published in:Chemical physics letters 2018-12, Vol.713, p.85-90
Main Authors: Baidakov, V.G., Bryukhanov, V.M.
Format: Article
Language:English
Subjects:
Bubble nucleation
Classical nucleation theory
Lennard-Jones solution
Molecular dynamics simulation
Surface tension of bubbles
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Summary:[Display omitted] •Nucleation of bubble in two-component Lennard-Jones solutions is investigated.•The method of molecular dynamics (MD) simulation is used.•The results of simulation are compared with classical nucleation theory (CNT).•The effect of the size of a critical bubble and its composition on the value of surface tension is discussed. We present the results of molecular dynamics (MD) studying of bubble nucleation in binary Lennard-Jones (LJ) solutions modelling a methane–nitrogen system. The mean lifetime method is used in systems containing 12000–1024000 LJ particles at temperatures T∗=kBT/ε11= 0.85, 1.0 and 1.1 to determine the dependence of the nucleation rate J on the pressure and concentration of a solution. The results of simulation are compared with classical nucleation theory (CNT). The effect of the size of a critical bubble and its composition on the value of surface tension is discussed.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2018.10.010