The second industrial fluid properties simulation challenge

Case, Fiona; Chaka, Anne M.; Friend, Daniel G.; Frurip, D. J.; Golab, Joseph T.; Gordon, Peter A.; Johnson, Russell; Kolář, Petr; Moore, Jonathan D.; Mountain, Raymond D.; Olson, James D.; Ross, R.; Schiller, Martin

doi:10.1016/j.fluid.2005.06.015

Cited by 34 publications

(24 citation statements)

References 23 publications

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“…[2][3][4][5][6] This is particularly rewarding for substances, which have inconvenient properties like being toxic or explosive, that render experimental studies difficult.…”

Section: Introductionmentioning

confidence: 99%

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

et al. 2011

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Vapor-liquid equilibria (VLE) of nine binary mixtures containing hydrogen chloride or phosgene in the solvents benzene, chlorobenzene, ortho-dichlorobenzene, and toluene as well as the mixture hydrogen chloride þ phosgene are predicted by molecular modeling and simulation. The underlying force fields for the pure substances are developed on the basis of quantum chemical information on molecular geometry and electrostatics. These are individually optimized to experimental pure fluid data on the vapor pressure and saturated liquid density, where the deviations are typically less than 5 and 0.5 %, respectively. The unlike dispersive interaction is optimized for seven of the nine studied binaries. Previously unpublished experimental binary VLE data, measured by BASF in the vicinity of ambient temperature, are predominantly used for these fits. VLE data, including dew point composition, saturated densities and enthalpy of vaporization, are predicted for a wide range of temperatures and compositions.

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“…[2][3][4][5][6] This is particularly rewarding for substances, which have inconvenient properties like being toxic or explosive, that render experimental studies difficult.…”

Section: Introductionmentioning

confidence: 99%

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

et al. 2011

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“…The Industrial Fluid Property Simulation Collective [17] challenged the molecular simulation community in 2004 to predict the Henry's law constant for Ar, N 2 , CH 4 , and C 2 H 6 in liquid ethanol. The submitted contributions have shown the capability of the molecular approach to determine this thermodynamic property [18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Henry’s Law Constant from Molecular Simulation: A Systematic Study of 95 Systems

et al. 2009

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A set of molecular models from prior work for 78 pure substances is taken as a basis for systematically studying the temperature dependence of the Henry's law constant in pure solvents. All 95 binary mixtures that can be formed out of these 78 components, and for which experimental Henry's law constant data are available, are investigated by molecular simulation. The mixture models are based on the modified Lorentz-Berthelot combining rule that contains one binary interaction parameter which is adjusted to the Henry's law constant at one temperature or, in preceding work, to the binary system vapor pressure. The predictions from the molecular models of the 95 binary mixtures are compared to available experimental data. In most cases, the molecular models yield good predictions for the gas solubility. It is found that the models are generally capable of yielding reliable data both at infinite dilution and at finite mole fractions.Keywords Henry's law constant · Vapor-liquid equilibria · Molecular mixture model · Unlike interaction Electronic supplementary material The online version of this article (

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“…In 2004, one of the proposed problems for the second fluid simulation challenge [41] was to determine the excess properties of n-ButylAmine + water and n-ButylAmine + n-heptane. In this competition, two different force fields were presented.…”

Section: Excess Enthalpiesmentioning

confidence: 99%

Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation

Orozco

Nieto‐Draghi

Mackie

et al. 2014

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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Re´sume´-Proprie´te´s d'e´quilibre et de transport d'amines primaires, secondaires et tertiaires par simulation mole´culaire -Graˆce a`la mise en oeuvre de techniques de simulation mole´culaire telles que le Monte-Carlo et la dynamique mole´culaire, nous pre´sentons ici diffe´rents re´sultats de simulation de proprie´te´s thermodynamiques et de transport pour des amines primaires, secondaires et tertiaires. Ces calculs utilisent pour repre´senter les amines un champ de force re´cemment propose´base´sur l'approche des Atomes Unifie´s Anisotropes (AUA). Diffe´rentes amines ont e´te´ainsi e´tudie´es, parmi lesquelles la n-ButylAmine (amine primaire), la di-n-ButylAmine (amine secondaire), la tri-n-ButylAmine (amine tertiaire) et la 1,4-ButaneDiAmine (multi-amine). Des simulations conduites dans l'ensemble isotherme-isobare (NPT) nous ont permis d'acce´der aux proprie´te´s de transport (coefficients de viscosite´) de ces mole´cules en fonction de la tempe´rature. Nous avons e´galement e´tudie´diffe´rentes proprie´te´s d'e´quilibre de ces meˆmes constituants (diagrammes de phase liquide-vapeur, enthalpies de vaporisation, pressions de vapeur saturante, tempe´ratures d'e´bullition, tempe´ratures et densite´s critiques) graˆce a`la mise en oeuvre de calculs Monte-Carlo dans l'ensemble de Gibbs NVT. Nous avons aussi calcule´les enthalpies d'exce`s des me´langes eau-n-ButylAmine et n-heptane-n-ButylAmine par simulation Monte-Carlo NPT. Nous pre´sentons e´galement des calculs de tensions superficielles de la n-ButylAmine et des fonctions de distribution radiale. Enfin, nous nous sommes inte´resse´s aux constantes de Henry physiques du protoxyde d'azote (N 2 O) et de l'azote (N 2 ) dans des solutions aqueuses de n-ButylAmine. D'une manie`re ge´ne´rale, nous avons obtenu un bon accord entre les informations expe´rimentales disponibles et nos re´sultats de simulation pour l'ensemble des proprie´te´s e´tudie´es, te´moignant de la capacite´de pre´diction du champs de force AUA pour les amines.Abstract -Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation -Using molecular simulation techniques such as Monte-Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines that follows the Anisotropic United Atom approach (AUA). Different amine molecules have been studied, including n-ButylAmine, di-n-ButylAmine, tri-n-ButylAmine and 1,4-ButaneDiAmine for primary, secondary, tertiary and multi-functional amines respectively. For the transport properties, we have calculated the viscosity coefficients as a function of temperature Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 69 (2014), No. 5, pp. 833-849 Copyright Ó 2014, IFP Energies nouvelles DOI: 10.2516 using the isothermal-isobaric (NPT) ensemble. In the case of the pure components, we have investigated different thermodynamic proper...

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The second industrial fluid properties simulation challenge

Cited by 34 publications

References 23 publications

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

Henry’s Law Constant from Molecular Simulation: A Systematic Study of 95 Systems

Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation

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