Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy

Duška, Michal; Němec, Tomáš; Hrubý, Jan; Vinš, Václav; Planková, Barbora

doi:10.1051/epjconf/20159202013

Cited by 8 publications

(9 citation statements)

References 9 publications

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“…Realistic, atmospheric nucleation rates are too low to be possible in direct computer simulations, due to the large number of molecules required. The lowest water nucleation rates performed in simulations and reported in the literature are ∼ 10 23−24 cm −3 s −1 [1,2], usually beyond the spinodal limit. Laboratory water nucleation rates on the other hand are far lower -usually < 10 10 cm −3 s −1 , although a few experiments have managed to measure far higher rates ∼ 10 17 cm −3 s −1 [3][4][5].…”

Section: Introductionmentioning

confidence: 89%

“…Water is significantly more demanding. For the same system size, more complicated molecular interaction potentials like SPC/E [33][34][35] and TIP4P [2,36,37] necessitate a few orders of magnitude more computational power than a pure Lennard-Jones simulation. An exception is mW water, a comparatively simple monoatomic single-site water model [38][39][40][41][42][43][44].…”

Section: Introductionmentioning

confidence: 99%

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Homogeneous SPC/E water nucleation in large molecular dynamics simulations

Angélil

Diemand

Tanaka

et al. 2015

The Journal of Chemical Physics

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We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to˜4 ṡ106 molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to˜1019 cm-3 s-1, helping close the gap between experimentally measured rates˜1017 cm-3 s-1. We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities. We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher,˜5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range. Homogeneous SPC/E water nucleation in large molecular dynamics simulations We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to ∼4 · 10 6 molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to ∼10 19 cm −3 s −1 , helping close the gap between experimentally measured rates ∼10 17 cm −3 s −1 . We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities. We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher, ∼5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range. C 2015 AIP Publishing LLC. [http://dx

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Section: Introductionmentioning

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Homogeneous SPC/E water nucleation in large molecular dynamics simulations

Angélil

Diemand

Tanaka

et al. 2015

The Journal of Chemical Physics

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“…14,15,18,19 Water nucleation has also been studied with computer simulations. [20][21][22][23][24][25] Probably the most advanced simulations were reported by Angélil et al, 24 who performed large scale molecular dynamics (MD) simulations using up to ∼4 · 10 6 particles covering a supersaturation range of S ∼ 3-24. This allowed the retrieval of nucleation rates down to ∼10 19 cm −3 s −1 , i.e., very close to the highest experimentally measured rates of ∼10 17 cm −3 s −1 .…”

Section: Introductionmentioning

confidence: 99%

Water nucleation at extreme supersaturation

Lippe

Chakrabarty

Ferreiro

et al. 2018

The Journal of Chemical Physics

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We report water cluster formation in the uniform postnozzle flow of a Laval nozzle at low temperatures of 87.0 and 47.5 K and high supersaturations of lnS ∼ 41 and 104, respectively. Cluster size distributions were measured after soft single-photon ionization at 13.8 eV with mass spectrometry. Critical cluster sizes were determined from cluster size distributions recorded as a function of increasing supersaturation, resulting in critical sizes of 6-15 and 1, respectively. Comparison with previous data for propane and toluene reveals a systematic trend in the nucleation behavior, i.e., a change from a steplike increase to a gradual increase of the maximum cluster size with increasing supersaturation. Experimental nucleation rates of 5 · 1015 cm−3 s−1 and 2 · 1015 cm−3 s−1 for lnS ∼ 41 and 104, respectively, were retrieved from cluster size distributions recorded as a function of nucleation time. These lie 2-3 orders of magnitude below the gas kinetic collision limit assuming unit sticking probability, but they agree very well with a recent prediction by a master equation model based on ab initio transition state theory. The experimental observations are consistent with barrierless growth at 47.5 K, but they hint at a more complex nucleation behavior for the measurement at 87.0 K.

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“…This study focused on the effect of ions, reference runs with pure water were considered for the present comparison. An NVE study of water nucleation has been performed by Dusˇka et al, 43…”

Section: Survey Of Molecular Simulation Datamentioning

confidence: 99%

“…An NVE study of water nucleation has been performed by Duška et al., 43 who simulated 10,976 water molecules modelled by the TIP4P/2005 force field. A single run at temperature of 347.28 K and pressure of 69.82 kPa yielded a nucleation rate of (2.03 ± 0.28) × 10 29 m −3 s −1 .…”

Section: Nucleation Rate Data From Molecular Simulationsmentioning

confidence: 99%

Nucleation rates of droplets in supersaturated steam and water vapour–carrier gas mixtures between 200 and 450 K

Hrubý

Duška

Němec

et al. 2018

Proceedings of the Institution of Mechanical Engineers, Part A:

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We compare experimental nucleation rates for water vapour in various carrier gases, estimated nucleation rates for steam, and nucleation rates obtained from molecular simulations. The data for steam are deduced from empirical adjustments of the classical nucleation theory developed by various authors to reproduce pressure and optical data for condensing steam flows in converging-diverging nozzles and turbine stages. By combining the data for nucleation in carrier gases and the data for steam nucleation, an unprecedented temperature range of 250 K is available to study the temperature dependence of nucleation rate. Original results of molecular dynamic simulations for TIP4P/2005 force field in the NVE (system constrained by number of particles, volume and energy) conditions are provided. Correction of classical nucleation theory for non-isothermal nucleation conditions is applied to experimental and simulated data. The nucleation rate data for steam follow a similar temperature trend as the nucleation rate data for water vapour in carrier gases at lower temperatures. The ratio of observed nucleation rates to classical nucleation theory predictions decreases more steeply with temperature than the empirical correlation by Wö lk et al. (J Chem Phys 2002; 117: 4954-4960). On the contrary to experimental data, the ratios of nucleation rates computed from molecular simulations to classical nucleation theory predictions do not show a significant temperature trend.

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Molecular dynamics simulation of vapour-liquid nucleation of water with constant energy

Cited by 8 publications

References 9 publications

Homogeneous SPC/E water nucleation in large molecular dynamics simulations

Homogeneous SPC/E water nucleation in large molecular dynamics simulations

Water nucleation at extreme supersaturation

Nucleation rates of droplets in supersaturated steam and water vapour–carrier gas mixtures between 200 and 450 K

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