Benchmarks for the Third Industrial Fluid Properties Simulation Challenge

Gordon, Peter A.; Schiller, Martin; Kao, Chien-Ping Chai; Bair, Scott; Friend, Daniel G.

doi:10.1016/j.fluid.2007.06.021

Cited by 7 publications

(3 citation statements)

References 13 publications

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“…A second challenge was organized in 2004 and featured problems involving vapor pressures, heats of vaporization, Henry's law constants, and heats of mixing, the latter proving to be especially difficult for an alkylamine/water system [15][16][17][18][19][20][21][22][23][24][25]. Held in 2006, the third challenge focused on gauging the transferability of molecular modeling techniques and force fields to related molecular structures (shear viscosities for a range of diols and triols for which little experimental data was available) and to different state conditions (bubble point pressures for mixtures of 1,1,1,2,3,3,3-heptafluoropropane and ethanol at 343 K given data at 283 K) [26][27][28][29][30][31][32][33][34].…”

Section: History Of the Ifpscmentioning

confidence: 99%

The fourth industrial fluid properties simulation challenge

Case¹,

Brennan

Chaka

et al. 2008

Fluid Phase Equilibria

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a b s t r a c tThe primary goal of the fourth industrial fluid properties simulation challenge was to test the transferability of molecular simulation methods and intermolecular potentials (force fields) when applied to a wide variety of physical properties for a given industrially relevant small molecule. Force field parameters are often developed for, tested with, and applied to a relatively limited range property types. Methods that are able to predict a broad range of properties may be more useful for practical application in an industrial setting. To address this primary goal, entrants were challenged to develop new intermolecular potential models for ethylene oxide (EO) and to us they predict a variety of physical properties. The predictions were judged by comparison to a set of benchmark values established based on peer-reviewed scientific literature and highly regarded property databases, and the results were generally excellent. A secondary objective was to assess the variability of those property predictions when performed by different researchers using the same force field (a "round-robin" experiment). To address this goal, entrants were challenged to calculate the same set of properties for a specific EO potential model from the literature, and good consistency was found between the predictions of most of the entrants.

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Section: History Of the Ifpscmentioning

confidence: 99%

The fourth industrial fluid properties simulation challenge

Case¹,

Brennan

Chaka

et al. 2008

Fluid Phase Equilibria

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“…The third challenge, held in 2006, focused on assessing the transferability of molecular simulation methods and force fields (Case et al 2007; Gordon et al . 2007; Christensen et al 2007; Eckl et al 2007; Klamt and Eckert 2007; Kleiner and Sadowski 2007; Yazaydin and Martin 2007; Rai et al 2007; Zhao et al 2007; Kelkar et al 2007).…”

Section: Introductionmentioning

confidence: 99%

“…The third challenge, held in 2006, focused on assessing the transferability of molecular simulation methods and force fields (Case et al., 2007; Christensen et al., 2007; Eckl et al., 2007; Gordon et al., 2007; Kelkar et al., 2007; Klamt and Eckert, 2007; Kleiner and Sadowski, 2007; Rai et al., 2007; Yazaydın and Martin, 2007; Zhao et al., 2007). Entrants were challenged to predict bubble point pressures for mixtures of 1,1,1,2,3,3,3-heptafluoropropane and ethanol at 343 K, given data at 283 K. In addition, entrants were asked to predict shear viscosities across a range of diols and triols as well.…”

Section: Introductionmentioning

confidence: 99%

The Eighth Industrial Fluids Properties Simulation Challenge

Schultz

Ahmad²,

Brennan

et al. 2016

Adsorption Science & Technology

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The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on the adsorption of perfluorohexane in the activated carbon BAM-109. Entrants were challenged to predict the adsorption in the carbon at 273 K and relative pressures of 0.1, 0.3, and 0.6. The predictions were judged by comparison to a benchmark set of experimentally determined values. Overall good agreement and consistency were found between the predictions of most entrants.

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