Homogeneous droplet nucleation modeled using the gradient theory combined with the PC-SAFT equation of state

Planková, Barbora; Hrubý, Jan; Vinš, Václav

doi:10.1051/epjconf/20134501076

Cited by 3 publications

(3 citation statements)

References 19 publications

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“…to simulate, how the thermal motion of molecules affects (lowers) the surface tension for planar phase interface. New molecular simulations would support our theoretical work [6,7,[20][21][22].…”

Section: Discussionmentioning

confidence: 56%

Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

Planková

Vinš

Hrubý

et al. 2015

EPJ Web of Conferences

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Abstract. Molecular dynamics simulations for water were run using the TIP4P/2005 model for temperatures ranging from 250 K to 600 K. The density profile, the surface tension and the thickness of the phase interface were calculated as preliminary results. The surface tension values matched nicely with the IAPWS correlation over wide range of temperatures. As a partial result, DL POLY Classis was successfully used for tests of the new computing cluster in our institute.

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Section: Discussionmentioning

confidence: 56%

Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

Planková

Vinš

Hrubý

et al. 2015

EPJ Web of Conferences

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“…The Cahn-Hilliard density gradient theory [1,20,21] can successfully be applied on planar [22,23] and also on spherical phase interfaces [24,25]. In GT, the following Euler-Lagrange equation has to be satisfied by the interfacial density profile…”

Section: Density Gradient Theorymentioning

confidence: 99%

Density gradient theory combined with the PC-SAFT equation of state used for modeling the surface tension of associating systems

Vinš

Planková

Hrubý

et al. 2014

EPJ Web of Conferences

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Abstract. The density gradient theory (GT) combined with a SAFT-type (Statistical Associating Fluid Theory) equation of state has been used for modeling the surface tension of associating fluids represented by a series of six alkanols ranging from methanol to 1-pentanol. The effect of nonzero dipole moment of the selected alkanols on the predicted surface tension was investigated in this study. Results of the GT + non-polar Perturbed Chain (PC) SAFT equation of state were compared to predictions of GT combined with the PCpolar-SAFT, i.e. PCP-SAFT, equation. Both GT + PC-SAFT and GT + PCP-SAFT give reasonable prediction of the surface tension for pure alkanols. Results of both models are comparable as no significant difference in the modeled saturation properties and in the predicted surface tension using GT was found. Consideration of dipolar molecules of selected alkanols using PCP-SAFT had only minor effect on the predicted properties compared to the non-polar PC-SAFT model.

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“…In the literature review, we only found a few publications attempting to apply the DGT model to spherical interfaces. However, these authors either did not conduct any IFT calculations 25 or did the IFT calculation by combining DGT with Young−Laplace equation, 26 sacrificing DGT's advantages at the nanoscale.…”

Section: ■ Introductionmentioning

confidence: 99%

Mass-Conserved Density Gradient Theory Model for Nucleation Process

Frank

Rivière

et al. 2018

Ind. Eng. Chem. Res.

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Modeling droplet nucleation processes requires a molecular-scale approach to describe the interfacial tension (IFT) of spherical interfaces. Density gradient theory (DGT), also referred to as square gradient theory in some publications, has been widely used to compute the IFT of many pure and mixed systems at the molecular scale. However, the application of DGT to droplet interfaces is limited by its setup in open systems in which a stable droplet cannot be achieved. In this paper, we propose a mass-conserved DGT model in a closed system, i.e., with no-flux boundary conditions, where no mass exchange is allowed with the outside environment. As opposed to the traditional approach, this model enforces a canonical ensemble and guarantees energy dissipation. The proposed model has been successfully applied to systems with planar interfaces as well as spherical interfaces, especially for IFT calculation for droplets in the nucleation process. By extending the DGT model from open to closed systems, we demonstrate the potential of DGT as an inhomogeneous model for a wider range of academic and industrial applications.

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Homogeneous droplet nucleation modeled using the gradient theory combined with the PC-SAFT equation of state

Cited by 3 publications

References 19 publications

Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

Density gradient theory combined with the PC-SAFT equation of state used for modeling the surface tension of associating systems

Mass-Conserved Density Gradient Theory Model for Nucleation Process

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