Vapor pressure of R227ea + ethanol at 343.13 K by molecular simulation

Eckl, Bernhard; Huang, Yow-Lin; Vrabec, Jadran; Hasse, Hans

doi:10.1016/j.fluid.2007.05.011

Cited by 19 publications

(7 citation statements)

References 23 publications

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“…The molecular models discussed in the present work are taken from previous work of our group [4][5][6][7][8][9][10][11][12][13][14][15][16] and recent work by Vrabec and co-workers [17][18][19][20][21][22] . The molecular models are internally rigid and consist of several Lennard-Jones sites and superimposed electrostatics.…”

Section: Molecular Simulationmentioning

confidence: 99%

“…In previous work of our group [4][5][6][7][8][9][10][11][12][13][14][15][16] and recent work by Vrabec and co-workers [17][18][19][20][21][22] a large number of molecular models for real fluids were developed. The molecular model parameters were adjusted to describe the saturated liquid density, vapor pressure and enthalpy of vaporization, which they do well.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Molecular modelling and simulation of the surface tension of real quadrupolar fluids

Werth

Stöbener

Klein

et al. 2015

Chemical Engineering Science

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Section: Molecular Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular modelling and simulation of the surface tension of real quadrupolar fluids

Werth

Stöbener

Klein

et al. 2015

Chemical Engineering Science

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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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“…In this study, we aim to compute the gas phase compositions (y i ) of a CO 2 +CH 4 +IL mixture at a given temperature, liquid phase composition or bubble-point pressure, using molecular simulation. Several molecular simulation techniques (e.g., Gibbs ensemble Monte Carlo, Grand Equilibrium method, COSMO-RS, and fluctuation solution theory) have been used in the 'third industrial fluid properties simulation challenge' to compute bubblepoints of HFC/ethanol mixtures [14][15][16][17][18][19][20]. Unfortunately, not all (classical) molecular simulation techniques are suitable to compute bubble points of multicomponent mixtures.…”

Section: Introductionmentioning

confidence: 99%

Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations

Ramdin

Balaji

Vicent-Luna

et al. 2016

Fluid Phase Equilibria

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Computing bubble-points of multicomponent mixtures using Monte Carlo simulations is a non-trivial task. A new method is used to compute gas compositions from a known temperature, bubble-point pressure, and liquid composition. Monte Carlo simulations are used to calculate the bubblepoints of carbon dioxide (CO 2) and methane (CH 4) mixtures in the ionic liquids (ILs) 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf 2 N] and 1-ethyl-3-methylimidazolium diethylphosphate [emim][dep]. The Continuous Fractional Component Monte Carlo (CFCMC) method in the osmotic ensemble has been used to compute the solubility of CO 2 /CH 4 gas mixtures at different temperatures (T), pressures (P), and gas compositions (y i). The effect of T , P , and y i on the real CO 2 /CH 4 selectivity (i.e., the selectivity of CO 2 in the presence of CH 4) is investigated. The real selectivity will differ from the ideal selectivity, which is defined as the ratio of the Henry's constants, if the solubility of CO 2 is influenced by the presence of CH 4. The computed real selectivities are compared with the experimentally obtained real and ideal selectivities. The real CO 2 /CH 4 selectivity decreases with increasing temperature and pressure, while the gas phase composition

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Vapor pressure of R227ea + ethanol at 343.13 K by molecular simulation

Cited by 19 publications

References 23 publications

Molecular modelling and simulation of the surface tension of real quadrupolar fluids

Molecular modelling and simulation of the surface tension of real quadrupolar fluids

The fourth industrial fluid properties simulation challenge

Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations

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