Abstract
In this work, a modeling approach using the discrete states of molecules in an
equilibrium lattice is introduced. The discrete states are considered in terms of
probabilities to describe condensed phase mixtures. The molecules themselves are modeled with a dice-like geometry, providing the opportunity for up to six different energetic interaction sites per molecule. A link to real molecules is created by combining the model with a molecular sampling algorithm which determines the energetic interaction parameters for molecule clusters through a force field model. The comparison of model results with experimental data for the systems acetone – methanol and acetone – n-heptane shows that the deviations are comparable in magnitude to those of the UNIFAC model.
equilibrium lattice is introduced. The discrete states are considered in terms of
probabilities to describe condensed phase mixtures. The molecules themselves are modeled with a dice-like geometry, providing the opportunity for up to six different energetic interaction sites per molecule. A link to real molecules is created by combining the model with a molecular sampling algorithm which determines the energetic interaction parameters for molecule clusters through a force field model. The comparison of model results with experimental data for the systems acetone – methanol and acetone – n-heptane shows that the deviations are comparable in magnitude to those of the UNIFAC model.
Original language | English |
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Title of host publication | Computer Aided Chemical Engineering |
Publisher | Elsevier B.V. |
Pages | 169-174 |
Number of pages | 6 |
ISBN (Electronic) | 9780128233788 |
ISBN (Print) | 9780128233771 |
DOIs | |
Publication status | Published - 25 Sept 2020 |
Event | 30th European Symposium on Computer Aided Process Engineering: ESCAPE30 - Virtuell, Italy Duration: 30 Aug 2020 → 2 Sept 2020 |
Publication series
Name | Computer Aided Chemical Engineering |
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Volume | 48 |
ISSN (Print) | 1570-7946 |
Conference
Conference | 30th European Symposium on Computer Aided Process Engineering |
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Abbreviated title | ESCAPE 30 |
Country/Territory | Italy |
City | Virtuell |
Period | 30/08/20 → 2/09/20 |
Keywords
- chemical thermodynamics
- discrete modeling
- lattice system
- UNIFAC
ASJC Scopus subject areas
- Chemical Engineering(all)
- Computer Science Applications