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 Physics , 2014, DOI: 10.1103/PhysRevE.90.063301 Abstract: We analyze the properties of naturally formed nano-bubbles in Lennard-Jones molecular dynamics simulations of liquid-to-vapor nucleation in the boiling and the cavitation regimes. The large computational volumes provide a realistic environment at unchanging average temperature and liquid pressure, which allows us to accurately measure properties of bubbles from their inception as stable, critically sized bubbles, to their continued growth into the constant speed regime. Bubble gas densities are up to 50$%$ lower than the equilibrium vapor densities at the liquid temperature, yet quite close to the gas equilibrium density at the lower gas temperatures measured in the simulations: The latent heat of transformation results in bubble gas temperatures up to 25$%$ below those of the surrounding bulk liquid. In the case of rapid bubble growth - typical for the cavitation regime - compression of the liquid outside the bubble leads to local temperature increases of up to 5$%$, likely significant enough to alter the surface tension as well as the local viscosity. The liquid-vapor bubble interface is thinner than expected from planar coexistence simulations by up to $50%$. Bubbles near the critical size are extremely non-spherical, yet they quickly become spherical as they grow.
 Physics , 2014, DOI: 10.1103/PhysRevE.90.052407 Abstract: We present results from direct, large-scale molecular dynamics (MD) simulations of homogeneous bubble (liquid-to-vapor) nucleation. The simulations contain half a billion Lennard-Jones (LJ) 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 (NVE) 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 events will occur are not above the average temperature, and no correlation of temperature fluctuations with subsequent bubble formation is seen.
 Physics , 2010, DOI: 10.1140/epjb/e2010-10700-1 Abstract: In spallation neutron sources, liquid mercury is the subject of big thermal and pressure shocks, upon adsorbing the proton beam. These changes can cause unstable bubbles in the liquid, which can damage the structural material. While there are methods to deal with the pressure shock, the local temperature shock cannot be avoided. In our paper we calculated the work of the critical cluster formation (i.e. for mercury micro-bubbles) together with the rate of their formation (nucleation rate). It is shown that the homogeneous nucleation rates are very low even after adsorbing several proton pulses, therefore the probability of temperature induced homogeneous bubble nucleation is negligible.
 Physics , 2009, DOI: 10.1021/jp807727p Abstract: We report a Molecular Dynamics study of homogenous bubble nucleation in a Lennard-Jones fluid. The rate of bubble nucleation is estimated using forward-flux sampling (FFS). We find that cavitation starts with compact bubbles rather than with ramified structures as had been suggested by Shen and Debenedetti (J. Chem. Phys. 111:3581, 1999). Our estimate of the bubble-nucleation rate is higher than predicted on the basis of Classical Nucleation Theory (CNT). Our simulations show that local temperature fluctuations correlate strongly with subsequent bubble formation - this mechanism is not taken into account in CNT.
 Masao Iwamatsu Physics , 2008, DOI: 10.1063/1.2976575 Abstract: The square-gradient density-functional model with triple-parabolic free energy is used to study homogeneous bubble nucleation in a stretched liquid to check the scaling rule for the work of formation of the critical bubble as a function of scaled undersaturation $\Delta\mu/\Delta\mu_{\rm spin}$, the difference in chemical potential $\Delta\mu$ between the bulk undersaturated and saturated liquid divided by $\Delta\mu_{\rm spin}$ between the liquid spinodal and saturated liquid. In contrast to our study, a similar density-functional study for a Lennard-Jones liquid by Shen and Debenedetti [J. Chem. Phys. {\bf 114}, 4149 (2001)] found that not only the work of formation but other various quantities related to the critical bubble show the scaling rule, however, we found virtually no scaling relationships in our model near the coexistence. Although some quantities show almost perfect scaling relations near the spinodal, the work of formation divided by the value deduced from the classical nucleation theory shows no scaling in this model even though it correctly vanishes at the spinodal. Furthermore, the critical bubble does not show any anomaly near the spinodal as predicted many years ago. In particular, our model does not show diverging interfacial width at the spinodal, which is due to the fact that compressibility remains finite until the spinodal is reached in our parabolic models.
 Physics , 2015, Abstract: We revisit classical nucleation theory (CNT) for the homogeneous bubble nucleation rate and improve the classical formula using a new 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 $\simeq 0.3 \sigma$ independently of the temperature for argon bubble nucleation, where $\sigma$ is the unit length of the Lenard-Jones potential. With this Tolman correction and our new prefactor one gets accurate bubble nucleation rate predictions in the parameter range probed by current experiments and molecular dynamics simulations.
 Physics , 2000, DOI: 10.1142/S0217751X01006917 Abstract: Bubble nucleation has been studied on lattices using phenomenological Langevin equations. Recently there have been theoretical motivations for using these equations. These studies also conclude that the simple Langevin description requires some modification. We study bubble nucleation on a lattice and determine effects of the modified Langevin equations.
 Physics , 2011, DOI: 10.1103/PhysRevE.83.051609 Abstract: Bubble nucleation in weakly supersaturated solutions of carbon dioxide - such as champagne, sparkling wines and carbonated beers - is well understood. Bubbles grow and detach from nucleation sites: gas pockets trapped within hollow cellulose fibres. This mechanism appears not to be active in stout beers that are supersaturated solutions of nitrogen and carbon dioxide. In their canned forms these beers require additional technology (widgets) to release the bubbles which will form the head of the beer. We extend the mathematical model of bubble nucleation in carbonated liquids to the case of two gasses and show that this nucleation mechanism is active in stout beers, though substantially slower than in carbonated beers and confirm this by observation. A rough calculation suggests that despite the slowness of the process, applying a coating of hollow porous fibres to the inside of a can or bottle could be a potential replacement for widgets.
 Physics , 1996, DOI: 10.1103/PhysRevD.55.4947 Abstract: We present a study of the role of fermions in the decay of metastable states of a scalar field via bubble nucleation. We analyze both one and three-dimensional systems by using a gradient expansion for the calculation of the fermionic determinant. The results of the one-dimensional case are compared to the exact results of previous work.
 Physics , 2000, DOI: 10.1103/PhysRevD.63.045002 Abstract: We present a lattice method to compute bubble nucleation rates at radiatively induced first order phase transitions, in high temperature, weakly coupled field theories, nonperturbatively. A generalization of Langer's approach, it makes no recourse to saddle point expansions and includes completely the dynamical prefactor. We test the technique by applying it to the electroweak phase transition in the minimal standard model, at an unphysically small Higgs mass which gives a reasonably strong phase transition (lambda/g^2 =0.036, which corresponds to m(Higgs)/m(W) = 0.54 at tree level but does not correspond to a positive physical Higgs mass when radiative effects of the top quark are included), and compare the results to older perturbative and other estimates. While two loop perturbation theory slightly under-estimates the strength of the transition measured by the latent heat, it over-estimates the amount of supercooling by a factor of 2.
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