Bulk properties of SWM4-NDP water model at elevated temperature and pressure

Stukan, M. R.; Asmadi, Aldi; Abdallah, Wael

doi:10.1016/j.molliq.2012.12.023

Cited by 10 publications

(16 citation statements)

References 45 publications

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“…The density in the droplet interior for N = 200, is very near the value 1.0286 g/cm 3 reported in Ref. 73 for the bulk SWM4-NDP at 298.15 K at pressure P = 690 bar. The interior density of N = 776 is also near the value at P = 690 bar but slightly lower.…”

Section: Resultssupporting

confidence: 78%

“…The mass density and the dielectric constant of the SWM4-NDP water in bulk solution are reported in Ref. 73 Specifically the bulk density of SWM4-NDP at 298.15 K and pressure 1 bar has been reported to be 1.0038 g/cm 3 (experimental: 0.9971 g/cm 3 ) and dielectric constant 77.8 (experimental: 78.4). At T = 323 K and T = 348 K (pressure 1 bar) the density has been reported to be 0.9847 g/cm 3 (experimental: 0.9881 g/cm 3 ) and 0.9632 g/cm 3 (experimental: 0.9749 g/cm 3 , respectively, and the dielectric constant 68.0 (experimental: 70.0) and 58.9 (experimental: 62.4), respectively.…”

Section: Systems and Simulation Methodsmentioning

confidence: 96%

“…It is noted that in the droplet interior the pressure is much higher than 1 bar, thus, the values reported in Ref. 73 for pressure 690 bar are also considered in the data analysis. In the analysis of the H 2 O structure, we use the Voronoi volume and the distance of the fifth closest neighbor to the oxygen site of water as described in Ref.…”

Section: Systems and Simulation Methodsmentioning

confidence: 99%

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The variation of surface propensity of halides with droplet size and temperature

Kwan¹,

Malek

Consta

2023

Preprint

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Relative to a planar interface, nanodroplets are characterized by substantial mass density gradients between the interior and the surface regions and different forces when a sole ion is embedded within them. The radial number density of halide and alkali ions in aqueous clusters with equimolar radius up to approximately 1.4 nm, that corresponds to approximately 250 water molecules, has been extensively studied. However, the abundance of Cl-, Br- and I- on the surface relative to the bulk interior in these smaller clusters may not be representative of the larger systems. Indeed, here we show that the small droplet sizes with equimolar radius up to approximately 1.4 nm are significantly different in their structure and mass density and thus, in the relative surface abundance of halides from their larger counterparts composed of > 800 water molecules (equimolar radius > 1.75 nm). Starting from equimolar radius approximately 1.75 nm converging values in the ion location are observed. The chloride number density profile is the most sensitive to the droplet size and temperature and of the iodide least. The observed trend is that the larger the droplet is, the lower the relative surface abundance of chaotropic halides is. At elevated temperatures Cl- loses gradually its surface propensity, while I- still preserves it. The relative interfacial free energy of solvation of the ions is in the range of a few kJ/mol.

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Section: Resultssupporting

confidence: 78%

Section: Systems and Simulation Methodsmentioning

confidence: 96%

Section: Systems and Simulation Methodsmentioning

confidence: 99%

See 1 more Smart Citation

The variation of surface propensity of halides with droplet size and temperature

Kwan¹,

Malek

Consta

2023

Preprint

View full text Add to dashboard Cite

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“…The error bars are one standard deviation. For comparison, ref reports the density 1.0038 g/cm 3 (experimental: 0.9971 g/cm 3 ) at 298.15 K and P = 1.0 bar.…”

Section: Systems and Simulation Methodsmentioning

confidence: 99%

Variation of Surface Propensity of Halides with Droplet Size and Temperature: The Planar Interface Limit

Kwan,

Consta,

Malek

2023

J. Phys. Chem. B

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The radial number density profiles of halide and alkali ions in aqueous clusters with equimolar radius ≲1.4 nm, which correspond to ≲255 H 2 O molecules, have been extensively studied by computations. However, the surface abundance of Cl − , Br − , and I − relative to the bulk interior in these smaller clusters may not be representative of the larger systems. Indeed, here we show that the larger the cluster is, the lower the relative surface abundance of chaotropic halides is. In droplets with an equimolar radius of ≈2.45 nm, which corresponds to ≈2000 H 2 O molecules, the polarizable halides show a clear number density maximum in the droplet's bulk-like interior. A similar pattern is observed in simulations of the aqueous planar interface with halide salts at room temperature. At elevated temperature the surface propensity of Cl − decreases gradually, while that of I − is partially preserved. The change in the chaotropic halide location at higher temperatures than the room temperature may considerably affect photochemical reactivity in atmospheric aerosols, vapor−liquid nucleation and growth mechanisms, and salt crystallization via solvent evaporation. We argue that the commonly used approach of nullifying parameters in a force field in order to find the factors that determine the ion location does not provide transferable insight into other force fields.

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“…A previous study by Wu, Tepper, and Voth shows that the static dielectric constants of nonpolarizable water models need about 5 ns of simulation data to converge . Another study by Stukan, Asmadi, and Abdallah also shows that the static dielectric constant of SWM4-NDP needed 20 ns to converge . For reducing the computational cost in the parameterization, the average molecular dipole moment in liquid phase ⟨μ liquid ⟩ was used as a parameterization target instead because it can quickly converge and is reported to be positively correlated to ϵ.…”

Section: Computational Detailsmentioning

confidence: 99%

Flexible Polarizable Water Model Parameterized via Gaussian Process Regression

Wang

Tse

2022

J. Chem. Theory Comput.

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Water is one of the most common components in molecular dynamics (MD) simulations. Using Gaussian process regression for predicting the properties of a water model without the need of running a simulation whenever the parameters are changed, we obtained a flexible polarizable water model, named SWM4/Fw, that is able to reproduce many reference water properties. The added flexibility is critical for modeling chemical reactions in which chemical bonds can be stretched or even broken and for directly calculating vibrational spectra. In addition to being one of the few water models that are both flexible and polarizable, SWM4/Fw is also efficient thanks to the extended Lagrangian scheme with Drude oscillators. The overall accuracy is on par with or better than the related SWM4-NDP model.

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Bulk properties of SWM4-NDP water model at elevated temperature and pressure

Cited by 10 publications

References 45 publications

The variation of surface propensity of halides with droplet size and temperature

The variation of surface propensity of halides with droplet size and temperature

Variation of Surface Propensity of Halides with Droplet Size and Temperature: The Planar Interface Limit

Flexible Polarizable Water Model Parameterized via Gaussian Process Regression

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