Recently, an equation of state (EoS) for the Lennard-Jones truncated and shifted (LJTS) fluid has become available. As it describes metastable and unstable states well, it is suited for predicting density profiles in vapor-liquid interfaces in combination with density gradient theory (DGT). DGT is usually applied to describe interfaces in Cartesian one-dimensional scenarios. In the present work, the perturbed LJ truncated and shifted (PeTS) EoS is implemented into a three-dimensional phase field (PF) model which can be used for studying inhomogeneous gas-liquid systems in a more general way. The results are compared with the results from molecular dynamics simulations for the LJTS fluid that are carried out in the present work and good agreement is observed. The PF model can therefore be used to overcome the scale limit of molecular simulations. A finite element approach is applied for the implementation of the PF model. This requires the first and second derivatives of the PeTS EoS which are calculated using hyper-dual numbers. Several tests and examples of applications of the new PeTS PF model are discussed.
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14 August 2018
Research Article|
August 08 2018
Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state
Felix Diewald;
Felix Diewald
a)
1
Institute of Applied Mechanics, Technische Universität Kaiserslautern
, 67653 Kaiserslautern, Germany
a)Author to whom correspondence should be addressed: fdiewald@rhrk.uni-kl.de
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Michaela Heier;
Michaela Heier
2
Laboratory of Engineering Thermodynamics, Technische Universität Kaiserslautern
, 67653 Kaiserslautern, Germany
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Martin Horsch;
Martin Horsch
b)
2
Laboratory of Engineering Thermodynamics, Technische Universität Kaiserslautern
, 67653 Kaiserslautern, Germany
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Charlotte Kuhn;
Charlotte Kuhn
3
Computational Mechanics, Technische Universität Kaiserslautern
, 67653 Kaiserslautern, Germany
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Kai Langenbach
;
Kai Langenbach
2
Laboratory of Engineering Thermodynamics, Technische Universität Kaiserslautern
, 67653 Kaiserslautern, Germany
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Hans Hasse;
Hans Hasse
2
Laboratory of Engineering Thermodynamics, Technische Universität Kaiserslautern
, 67653 Kaiserslautern, Germany
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Ralf Müller
Ralf Müller
1
Institute of Applied Mechanics, Technische Universität Kaiserslautern
, 67653 Kaiserslautern, Germany
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a)Author to whom correspondence should be addressed: fdiewald@rhrk.uni-kl.de
b)
Present address: Engineering Department, American University of Iraq, Sulaimani, Kirkuk Main Road, Raparin, Sulaimani, Kurdistan, Iraq.
J. Chem. Phys. 149, 064701 (2018)
Article history
Received:
April 16 2018
Accepted:
June 19 2018
Citation
Felix Diewald, Michaela Heier, Martin Horsch, Charlotte Kuhn, Kai Langenbach, Hans Hasse, Ralf Müller; Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state. J. Chem. Phys. 14 August 2018; 149 (6): 064701. https://doi.org/10.1063/1.5035495
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