Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach

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

doi:10.1016/j.fluid.2009.02.017

Cited by 57 publications

(59 citation statements)

References 182 publications

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“…This work extends a preceding publication on binary vapor-liquid equilibria (VLE) [6], where the same group of components has been regarded in the same combinatorial sense but at different conditions, i.e., at finite mole fractions. Such data are termed as VLE data in the following.…”

Section: Introductionsupporting

confidence: 54%

“…Theoretically, out of the N = 78 components modeled in [4,5], N (N − 1)/2 = 3003 binary mixtures can be formed, but of course, by far not all of these systems have been studied experimentally. For 95 systems, experimental Henry's law constant data were found in 72 publications ; thereof, for 29 binary mixtures experimental VLE data are also available [6].…”

Section: Experimental Databasementioning

confidence: 99%

“…Such data are termed as VLE data in the following. Due to the fact that for 29 binary combinations, both VLE [6] and Henry's law constant data are available, it was also investigated here whether molecular models are capable of yielding consistent results for both types of data.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionsupporting

confidence: 54%

Section: Experimental Databasementioning

confidence: 99%

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

et al. 2009

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“…the pair potential acting between molecules of different species, are determined by the Lorentz and Berthelot combination rules, [61][62][63] which can be further adjusted by binary interaction parameters. [64][65][66] Point charges and higher-order point polarities up to second order (i.e. dipoles and quadrupoles), are implemented to model electrostatic interactions in terms of a multipole expansion.…”

Section: Interaction Models In Ls1 Mardynmentioning

confidence: 99%

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems

Niethammer

Becker

Bernreuther

et al. 2014

J. Chem. Theory Comput.

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The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular simulation with over four trillion particles. It enables the application of pair potentials to length and time scales which were previously out of scope for molecular dynamics simulation. With an efficient dynamic load balancing scheme, it delivers high scalability even for challenging heterogeneous configurations. * To whom correspondence should be addressed † High Performance Computing Center Stuttgart (HLRS), Germany ‡ Laboratory of Engineering Thermodynamics (LTD), Univ. of Kaiserslautern, Germany ¶ Scientific Computing in Computer Science (SCCS), TU München, Germany § Thermodynamics and Energy Technology (ThEt), Univ. of Paderborn, Germany 1 Presently, multi-center rigid potential models based on Lennard-Jones sites, point charges and higher-order polarities are supported. Due to its modular design, ls1 mardyn can be extended to new physical models, methods, and algorithms, allowing future users to tailor it to suit their respective needs. Possible applications include scenarios with complex geometries, e.g.for fluids at interfaces, as well as non-equilibrium molecular dynamics simulation of heat and mass transfer.

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“…The parameters for the PR-EOS were validated experimentally by Windmann et al [14]. It has to be noted that close to the critical point, the accuracy resulting from the PR-EOS is not always guaranteed; nevertheless, it provides a good estimate [15]. Figure 3a shows the critical pressure and temperature of mixtures of acetone and nitrogen.…”

Section: Thermodynamic Properties Of Nitrogen Acetone Mixturesmentioning

confidence: 99%

Experimental investigation of isolated acetone droplets at ambient and near-critical conditions, injected in a nitrogen atmosphere

Oldenhof

Weckenmann

Lamanna

et al. 2013

Progress in Propulsion Physics

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A new experimental setup is presented to investigate free falling acetone droplets at ambient to near-critical temperatures, injected in a heated and pressurized nitrogen atmosphere. Important considerations for the design are: a high reproducibility of the experiments, control of the temperature of the generated droplet independent from that of the chamber, and the homogeneity of the surroundings. In the reported experiments, chamber temperatures range from 293 to 523 K, chamber pressures from 1 to 60 bar and acetone injection temperatures from 293 to 466 K. The reproducibility of all experiments is found to be excellent when the chamber temperature is low (318 K or less). The droplet diameters under these circumstances are reproducible within 1%, even at the highest pressure of 60 bar. The droplet detachment time relatively to the external trigger is also very reproducible, within 0.5 ms. At higher chamber temperatures, the droplets are more sensitive to disturbances, but can still be created ¤on-demand.¥ The novel experimental setup is thus capable of generating reliable and comparable experiments at high pressures and temperatures up to supercritical chamber conditions.

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Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach

Cited by 57 publications

References 182 publications

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

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

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems

Experimental investigation of isolated acetone droplets at ambient and near-critical conditions, injected in a nitrogen atmosphere

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