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Enrichment of Components at Interfaces and Mass Transfer in Fluid Separation Technologies

Total Cost €


EC-Contrib. €






Project "ENRICO" data sheet

The following table provides information about the project.


Organization address
postcode: 67663

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Germany [DE]
 Project website
 Total cost 2˙498˙750 €
 EC max contribution 2˙498˙750 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2015-AdG
 Funding Scheme ERC-ADG
 Starting year 2016
 Duration (year-month-day) from 2016-10-01   to  2021-09-30


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

Techniques for separating fluid mixtures are important in many industries like the chemical and pharmaceutical industry. The most relevant of these separation techniques, like distillation and absorption, are based on mass transfer over fluid interfaces. Results from molecular thermodynamics, which have recently become available, show that for many industrially important mixtures a strong enrichment of components occurs at the fluid interface. There is a striking congruence between shortcomings of the present design methods for fluid separations and the occurrence of that enrichment. It is the central hypothesis of the present research that the enrichment leads to a mass transfer resistance of the fluid interface which has to be accounted for in fluid separation process design. The fact that it is presently neglected causes unnecessary empiricism and inconsistencies in the design. ENRICO will advance the knowledge on the enrichment of components at fluid interfaces using a novel combination of two independent theoretical methods, namely molecular simulations with force fields on one side and density gradient theory coupled with equations of state on the other. This will enable reliable predictions of the occurrence of the enrichment and its magnitude. These results will be combined with the theory of irreversible thermodynamics to establish for the first time a model for the mass transfer resistance of the interface due to the enrichment. On that basis, a new approach for designing fluid separation processes will be developed in ENRICO, which will lead to more efficient and robust designs. The theoretical results will be validated by experiments from laboratory to pilot plant scale, and the benefits of the new approach will be demonstrated. ENRICO will thus establish a link between molecular physics and engineering practice. The results from ENRICO will have a major impact on chemical engineering world-wide and change the way fluid separation processes are designed.


year authors and title journal last update
List of publications.
2019 Simon Stephan, Hans Hasse
Influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of binary Lennard-Jones mixtures
published pages: 1-14, ISSN: 0026-8976, DOI: 10.1080/00268976.2019.1699185
Molecular Physics 2020-02-06
2020 Simon Stephan, Hans Hasse
Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids
published pages: , ISSN: 2470-0045, DOI: 10.1103/physreve.101.012802
Physical Review E 101/1 2020-02-06
2019 Simon Stephan, Monika Thol, Jadran Vrabec, Hans Hasse
Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment
published pages: 4248-4265, ISSN: 1549-9596, DOI: 10.1021/acs.jcim.9b00620
Journal of Chemical Information and Modeling 59/10 2020-02-06
2020 Daniel Bellaire, Hendrik Kiepfer, Kerstin Münnemann, Hans Hasse
PFG-NMR and MD Simulation Study of Self-Diffusion Coefficients of Binary and Ternary Mixtures Containing Cyclohexane, Ethanol, Acetone, and Toluene
published pages: , ISSN: 0021-9568, DOI: 10.1021/acs.jced.9b01016
Journal of Chemical & Engineering Data 2020-02-06
2018 Michaela Heier, Simon Stephan, Jinlu Liu, Walter G. Chapman, Hans Hasse, Kai Langenbach
Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics
published pages: 1-12, ISSN: 0026-8976, DOI: 10.1080/00268976.2018.1447153
Molecular Physics 2019-06-13
2017 Alexander Keller, Kai Langenbach, Hans Hasse
Comparison of predictions of the PC-SAFT equation of state and molecular simulations for the metastable region of binary mixtures
published pages: 31-36, ISSN: 0378-3812, DOI: 10.1016/j.fluid.2017.04.009
Fluid Phase Equilibria 444 2019-06-13
2019 Simon Stephan, Kai Langenbach, Hans Hasse
Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory
published pages: 174704, ISSN: 0021-9606, DOI: 10.1063/1.5093603
The Journal of Chemical Physics 150/17 2019-06-07
2019 Simon Stephan, Martin T. Horsch, Jadran Vrabec, Hans Hasse
MolMod – an open access database of force fields for molecular simulations of fluids
published pages: 1-9, ISSN: 0892-7022, DOI: 10.1080/08927022.2019.1601191
Molecular Simulation 2019-06-06
2018 Simon Stephan, Jinlu Liu, Kai Langenbach, Walter G. Chapman, Hans Hasse
Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory
published pages: 24705-24715, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b06332
The Journal of Physical Chemistry C 122/43 2019-05-10
2018 Simon Stephan, Kai Langenbach, Hans Hasse
Enrichment of Components at Vapour-Liquid Interfaces: A Study by Molecular Simulation and Density Gradient Theory
published pages: 295-300, ISSN: 2283-9216, DOI: 10.3303/cet1869050
Chemical Engineering Transactions 69 2019-05-10

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