New approach to refinery process simulation with adaptive composition representation

Briesen, Heiko; Marquardt, Wolfgang

doi:10.1002/aic.10057

Cited by 31 publications

(20 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The concept brings back simplicity into the description of a mixture and the number of pseudo-components usually employed to describe a crude is in the order of dozens. There are a number of empirical ways to perform this mapping, and no consensus of an optimal procedure exits 4 . Related approaches map the behaviour of a crude to a mixture of real components 5 or characterize pseudo-components based on 13 C NMR and other analytical data subsequently applying group contribution methods 6,7 to obtain the corresponding equation of state (EoS) parameters.…”

Section: Introductionmentioning

confidence: 99%

Coarse grained force field for the molecular simulation of natural gases and condensates

Herdes

Totton

Müller

2015

Fluid Phase Equilibria

107

View full text Add to dashboard Cite

A c c e p t e d M a n u s c r i p t Highlights -A framework to obtain accurate coarse-grained force fields is described -Force field parameters are presented for compounds of interest -A methodology to simulate bubble points of complex mixtures is proposed. -The force fields are shown to be robust and transferrable Highlights (for review) AbstractThe atomistically-detailed molecular modelling of petroleum fluids is challenging, amongst other aspects, due to the very diverse multicomponent and asymmetric nature of the mixtures in question. Complicating matters further, the time scales for many important processes can be much larger that the current and foreseeable capacity of modern computers running fully-atomistic models. To overcome these limitations, a coarse grained (CG) model is proposed where some of the less-important degrees of freedom are safely integrated out, leaving as key parameters the average energy levels, the molecular conformations and the range of the Mie intermolecular potentials employed as the basis of the model. The parametrization is performed by using an analytical equation of state of the statistical associating fluid theory (SAFT) family to link the potential parameters to macroscopically observed thermophysical properties. The parameters found through this top-down approach are used directly in molecular dynamics simulations of multi-component multi-phase systems. The procedure is exemplified by calculating the phase envelope of the methane-decane binary and of two synthetic light condensate mixtures. A procedure based on a discrete expansion of a mixture is used to determine the bubble points of these latter mixtures, with an excellent agreement to experimental data. The model presented is entirely predictive and an abridged table of parameters for some fluids of interest is provided.

show abstract

Section: Introductionmentioning

confidence: 99%

Coarse grained force field for the molecular simulation of natural gases and condensates

Herdes

Totton

Müller

2015

Fluid Phase Equilibria

107

View full text Add to dashboard Cite

show abstract

“…The pseudo-components approach based on distillation curves is widely used to represent the complex composition of petroleum fractions (Briesen and Marquardt, 2004), although it is not effective in LLE modeling because chemical structure has much bigger effect than boiling temperature. For that reason, the "molecules-type" approach should be more convenient since it makes difference according to chemical nature of compounds (Vakili-Nezhaad et al, 1999).…”

Section: Introductionmentioning

confidence: 99%

A model to predict physical properties for light lubricating oils and its application to the extraction process by furfural

Coto

Grieken

Peña

et al. 2006

Chemical Engineering Science

View full text Add to dashboard Cite

“…(1)Physical property data In order to build mechanistic model with actual physical property for each component involved, real component method is needed, which is more accurate than pseudo-component method in the modeling and simulation [11], and higher accuracy can be expected in industrial practice [11][12][13].…”

Section: Accepted Manuscriptmentioning

confidence: 99%

“…Comparison of converted and calculated TBP distillation curves with and without HDS for refined diesel ○: converted value; ▼: calculated value by real components with HDS; △: calculated value by real components without HDSEOS models are usually used to calculate the properties for hydrocarbon mixtures[11], among equations of state, e.g. Peng-Robinson and Soave-Redlich-Kwong (SRK), are used frequently.…”

mentioning

confidence: 99%

A simulation of diesel hydrotreating process with real component method

Sun

et al. 2015

Chinese Journal of Chemical Engineering

View full text Add to dashboard Cite

New approach to refinery process simulation with adaptive composition representation

Cited by 31 publications

References 36 publications

Coarse grained force field for the molecular simulation of natural gases and condensates

Coarse grained force field for the molecular simulation of natural gases and condensates

A model to predict physical properties for light lubricating oils and its application to the extraction process by furfural

A simulation of diesel hydrotreating process with real component method

Contact Info

Product

Resources

About