A molecular-based equation of state for process engineering

Lourdes F. Vaga; Josep C. Pàmies; Fèlix Llovell; Carmelo Herdes; Daniel Duque; Rosa M. Marcos

doi:10.1016/S1570-7946(05)80206-8

A molecular-based equation of state for process engineering

Lourdes F. Vaga, Josep C. Pàmies, Fèlix Llovell, Carmelo Herdes, Daniel Duque, Rosa M. Marcos

Department of Chemical Engineering

Consejo Superior de Investigaciones Científicas

Research output: Contribution to journal › Article › peer-review

6 Citations (SciVal)

Abstract

We outline here some of the steps we are taking towards the development of reliable tools for quantitative predictions of thermodynamic properties of complex fluids with equations based on statistical mechanics. The long term objective is to provide a user-friendly computer code and a wide database of molecular parameters for different compounds, able to be implemented in a process simulator. We have observed that the keys of the success when using molecular modelling tools for predictions rely on the selection of the appropriate model, representative of the molecular structure, and the use of physically meaningful molecular parameters.

Original language	English
Pages (from-to)	505-510
Number of pages	6
Journal	Computer Aided Chemical Engineering
Volume	20
DOIs	https://doi.org/10.1016/S1570-7946(05)80206-8
Publication status	Published - 2005

Keywords

molecular modelling
quantitative predictions
SAFT-type equations

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10.1016/S1570-7946(05)80206-8

http://dx.doi.org/10.1016/S1570-7946(05)80206-8

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keywords = "molecular modelling, quantitative predictions, SAFT-type equations",

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T1 - A molecular-based equation of state for process engineering

AU - Vaga, Lourdes F.

AU - Pàmies, Josep C.

AU - Llovell, Fèlix

AU - Herdes, Carmelo

AU - Duque, Daniel

AU - Marcos, Rosa M.

PY - 2005

Y1 - 2005

N2 - We outline here some of the steps we are taking towards the development of reliable tools for quantitative predictions of thermodynamic properties of complex fluids with equations based on statistical mechanics. The long term objective is to provide a user-friendly computer code and a wide database of molecular parameters for different compounds, able to be implemented in a process simulator. We have observed that the keys of the success when using molecular modelling tools for predictions rely on the selection of the appropriate model, representative of the molecular structure, and the use of physically meaningful molecular parameters.

AB - We outline here some of the steps we are taking towards the development of reliable tools for quantitative predictions of thermodynamic properties of complex fluids with equations based on statistical mechanics. The long term objective is to provide a user-friendly computer code and a wide database of molecular parameters for different compounds, able to be implemented in a process simulator. We have observed that the keys of the success when using molecular modelling tools for predictions rely on the selection of the appropriate model, representative of the molecular structure, and the use of physically meaningful molecular parameters.

KW - molecular modelling

KW - quantitative predictions

KW - SAFT-type equations

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UR - http://dx.doi.org/10.1016/S1570-7946(05)80206-8

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VL - 20

SP - 505

EP - 510

JO - Computer Aided Chemical Engineering

JF - Computer Aided Chemical Engineering

ER -

A molecular-based equation of state for process engineering

Abstract

Keywords

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