Ion-induced nucleation in polar one-component fluids

Kitamura, Hikaru; Ōnuki, Akira

doi:10.1063/1.2039078

Cited by 33 publications

(21 citation statements)

References 25 publications

(52 reference statements)

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“…Specifically, when the free energy as a function of n exhibits both a minimum (at n 0 ) and a maximum (at n * ) the nucleation barrier is usually defined as G 0 = G(n * ) − G(n 0 ) [6,7,9,10,17,18,23,25,26,[44][45][46][47][48]. However, this definition is an approximation that becomes increasingly inaccurate in the low-barrier regime.…”

Section: Comparison Of Barrier Definitionsmentioning

confidence: 99%

Heterogeneous nucleation in the low-barrier regime

et al. 2013

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In simulations of the two-dimensional Ising model, we examine heterogeneous nucleation induced by a small impurity consisting of a line of l fixed spins. As l increases, we identify a limit of stability beyond which the metastable phase is not defined. We evaluate the free energy barrier for nucleation of the stable phase and show that, contrary to expectation, the barrier does not vanish on approach to the limit of stability. We also demonstrate that our values for the height of the barrier yield predictions for the nucleation time (from transition state theory) and the size of the critical cluster (from the nucleation theorem) that are in excellent agreement with direct measurements, even near the limit of stability.

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Section: Comparison Of Barrier Definitionsmentioning

confidence: 99%

Heterogeneous nucleation in the low-barrier regime

et al. 2013

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“…which was already introduced by Eq. 3, and the Rayleigh radius, R 3 R = (qe) 2 (1/ v − 1/ l ) / 64π 2 0 γ lv , we can rewrite the last equation concisely as [16][17][18]31…”

Section: B Nucleation In Presence Of Charged Species: the Thomson Modelmentioning

confidence: 99%

“…[12][13][14] (2) Few theoretical and computational studies have been reported on the effect of ions on water condensation. [15][16][17][18][19] (3) Vapor-liquid equilibrium is known to be very sensitive to the interaction potential and the many-body nature of the interaction. Recently, it was reported 20 the impact of various intermolecular potentials on the vapor-liquid equilibrium of argon.…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics study of water nucleation using the TIP4P/2005 model

Pérez

Rubio

2011

The Journal of Chemical Physics

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Extensive molecular dynamics simulations were conducted using the TIP4P/2005 water model of Abascal and Vega [J. Chem. Phys. 123, 234505 (2005)] to investigate its condensation from supersaturated vapor to liquid at 330 K. The mean first passage time method [J. Wedekind, R. Strey, and D. Reguera, J. Chem. Phys. 126, 134103 (2007); L. S. Bartell and D. T. Wu, 125, 194503 (2006)] was used to analyze the influence of finite size effects, thermostats, and charged species on the nucleation dynamics. We find that the Nosé-Hoover thermostat and the one proposed by Bussi et al. [J. Chem. Phys. 126, 014101 (2007)] give essentially the same averages. We identify the maximum thermostat coupling time to guarantee proper thermostating for these simulations. The presence of charged species has a dramatic impact on the dynamics, inducing a marked change towards a pure growth regime, which highlights the importance of ions in the formation of liquid droplets in the atmosphere. It was found a small but noticeable sign preference at intermediate cluster sizes (between 5 and 30 water molecules) corresponding mostly to the formation of the second solvation shell around the ion. The TIP4P/2005 water model predicts that anions induce faster formation of water clusters than cations of the same magnitude of charge.

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“…This theory has to be quantitatively correct in the sense that it withstands the comparison with MC simulation data and it has to be easily applicable for interpreting corresponding experimental data. We expect that our model calculations can be used to shed light on the role of nonlinear dielectric saturation for solvation effects of ions in dipolar solvents [28,29].…”

Section: Introductionmentioning

confidence: 99%

Nonlinear dielectric effect of dipolar fluids

Szalai

Nagy

Dietrich

2009

The Journal of Chemical Physics

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The nonlinear dielectric effect for dipolar fluids is studied within the framework of the mean spherical approximation (MSA) of hard core dipolar Yukawa fluids. Based on earlier results for the electric field dependence of the polarization our analytical results show so-called normal saturation effects, which are in good agreement with corresponding NVT ensemble Monte Carlo (MC) simulation data. The linear and the nonlinear dielectric permittivities obtained from MC simulations are determined from the fluctuations of the total dipole moment of the system in the absence of an applied electric field. We compare the MSA based theoretical results with the corresponding Langevin and Debye-Weiss behaviors and with actual experimental data.

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Ion-induced nucleation in polar one-component fluids

Cited by 33 publications

References 25 publications

Heterogeneous nucleation in the low-barrier regime

Heterogeneous nucleation in the low-barrier regime

A molecular dynamics study of water nucleation using the TIP4P/2005 model

Nonlinear dielectric effect of dipolar fluids

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