Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations

Novak, Brian; Maginn, Edward J.; McCready, Mark J.

doi:10.1103/physrevb.75.085413

Cited by 61 publications

(35 citation statements)

References 37 publications

(29 reference statements)

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“…More recently density functional theory (DFT) [12,17], square gradient theory [18] and some modifications of the classical theory [19,20] have been employed to model the bubble nucleation process. Measuring bubble nucleation rates in a perfectly homogeneous liquid is very challenging in laboratory experiments [21], but can be achieved in principle in computer simulations, both with the Monte Carlo method [22] and with molecular dynamics (MD) [11,[23][24][25][26][27][28][29][30][31][32][33]. One main conclusion of most of the MD simulations was that CNT generally underestimates bubble nucleation rates by very large factors.…”

Section: Introductionmentioning

confidence: 99%

Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots

et al. 2014

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We present results from direct, large-scale molecular dynamics simulations of homogeneous bubble (liquidto-vapor) nucleation. The simulations contain half a billion Lennard-Jones atoms and cover up to 56 million time steps. The unprecedented size of the simulated volumes allows us to resolve the nucleation and growth of many bubbles per run in simple direct micro-canonical simulations while the ambient pressure and temperature remain almost perfectly constant. We find bubble nucleation rates which are lower than in most of the previous, smaller simulations. It is widely believed that classical nucleation theory (CNT) generally underestimates bubble nucleation rates by very large factors. However, our measured rates are within two orders of magnitude of CNT predictions; only at very low temperatures does CNT underestimate the nucleation rate significantly. Introducing a small, positive Tolman length leads to very good agreement at all temperatures, as found in our recent vapor-to-liquid nucleation simulations. The critical bubbles sizes derived with the nucleation theorem agree well with the CNT predictions at all temperatures. Local hot spots reported in the literature are not seen: Regions where a bubble nucleation event will occur are not above the average temperature, and no correlation of temperature fluctuations with subsequent bubble formation is seen.

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Section: Introductionmentioning

confidence: 99%

Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots

et al. 2014

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“…Numerical techniques such as molecular dynamics and Monte Carlo simulations are powerful methods which can resolve details of the nucleation process and provide useful test cases for nucleation models [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28]. Typically, these simulations show large deviations from the CNT predictions.…”

Section: Introductionmentioning

confidence: 99%

Simple improvements to classical bubble nucleation models

Tanaka

Angélil

et al. 2015

Phys. Rev. E

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We revisit classical nucleation theory (CNT) for the homogeneous bubble nucleation rate and improve the classical formula using a correct prefactor in the nucleation rate. Most of the previous theoretical studies have used the constant prefactor determined by the bubble growth due to the evaporation process from the bubble surface. However, the growth of bubbles is also regulated by the thermal conduction, the viscosity, and the inertia of liquid motion. These effects can decrease the prefactor significantly, especially when the liquid pressure is much smaller than the equilibrium one. The deviation in the nucleation rate between the improved formula and the CNT can be as large as several orders of magnitude. Our improved, accurate prefactor and recent advances in molecular dynamics simulations and laboratory experiments for argon bubble nucleation enable us to precisely constrain the free energy barrier for bubble nucleation. Assuming the correction to the CNT free energy is of the functional form suggested by Tolman, the precise evaluations of the free energy barriers suggest the Tolman length is 0.3σ independently of the temperature for argon bubble nucleation, where σ is the unit length of the Lennard-Jones potential. With this Tolman correction and our prefactor one gets accurate bubble nucleation rate predictions in the parameter range probed by current experiments and molecular dynamics simulations.

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“…With the advent of lab-on-a-chips and nanomachinery, fluid flow and plugging of nanochannels due to bubbles is of great concern to the scientists that develop nano scale products [4]. Therefore, many studies have used molecular dynamics (MD) to understand the phenomenon for both homogeneous and heterogeneous systems [5][6][7][8][9][10]. The latter systems are known to produce higher nucleation rates (more bubbles) because these systems have a lower free energy barrier.…”

Section: Introductionmentioning

confidence: 99%

Heterogeneous nucleation of bubbles by molecular dynamics

Suh

Nakamura

Yasuoka

2015

J. Phys.: Conf. Ser.

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Abstract.A homogeneous liquid system and a heterogeneous system with an impurity inserted inside it were used for investigation of bubble nucleation by molecular dynamics simulation. A constant particle number, volume, and temperature ensemble was used. The systems with the impurities showed an overall increase in bubble formation, which is consistent with previous studies. The shape of the impurities was changed to see if there was any direct influence on the bubble nucleation rate. With the limited number of systems investigated, the occurrence of a shape effect was inconclusive. As observed in previous heterogeneous nucleation studies with walls, the bubble initially forms remotely from the impurity and remains at some distance from the seed.

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Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations

Cited by 61 publications

References 37 publications

Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots

Direct simulations of homogeneous bubble nucleation: Agreement with classical nucleation theory and no local hot spots

Simple improvements to classical bubble nucleation models

Heterogeneous nucleation of bubbles by molecular dynamics

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