The Vapor Pressures of cis- and trans-Decahydronaphthalene

Seyer, Wm. F.; Mann, Clarence

doi:10.1021/ja01218a053

Cited by 18 publications

(7 citation statements)

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“…Dashed black lines denote the correlation for vapor pressure provided in Yaws’ Critical Property Data for Chemical Engineers and Chemists . Open black circles and triangles denote the normal boiling points and reduced pressure boiling points, respectively, from NIST Chemistry WebBook (experimental measurements − ). The other lines and symbols are defined in the same manner as in Figure .…”

Section: Resultsmentioning

confidence: 99%

Evaluation of the Performance of GAFF and CGenFF in the Prediction of Liquid–Vapor Saturation Properties of Naphthalene Derivatives

Kumar

Rane

Wierzchowski

et al. 2014

Ind. Eng. Chem. Res.

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We examine the performance of the general AMBER force field (GAFF) and the CHARMM general force field (CGenFF) within the context of capturing the liquid–vapor saturation properties of naphthalene derivatives. Molecular simulation is employed to construct phase diagrams for naphthalene, tetralin, trans-decalin, quinolone, 1-methylnaphthalene, 1-naphthol, indole, benzo[b]furan, and benzo[b]thiophene over a range of temperatures that spans from room temperature to the critical point. A general histogram-based approach introduced by Rane and co-workers (J. Chem. Theory Comput. 2013, 9, 2552) is used to calculate saturated densities, vapor pressures, and enthalpies of vaporization. Results for GAFF and CGenFF are compared to experimental data, available correlations, and literature results for the transferable potentials for phase equilibria force field (TraPPE). GAFF and CGenFF provide reasonable descriptions for the saturation properties of the naphthalene derivatives studied. Specifically, GAFF and CGenFF capture the critical temperature to within average errors of 5.6 and 6.3%, respectively, and the boiling temperature to within average errors of 4.0 and 4.4%, respectively. The models generally produce estimates of the critical temperature and boiling temperature that are low relative to experiment. The two models provide a relatively consistent description of the six molecules studied containing two fused six-membered rings, whereas their description of the three molecules examined containing fused five- and six-membered rings often differs appreciably. In terms of an overall comparison, our results do not indicate that one force field clearly outperforms the other.

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Section: Resultsmentioning

confidence: 99%

Evaluation of the Performance of GAFF and CGenFF in the Prediction of Liquid–Vapor Saturation Properties of Naphthalene Derivatives

Kumar

Rane

Wierzchowski

et al. 2014

Ind. Eng. Chem. Res.

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“…Hines [22] Heat transfer to RP-1 kerosine Kendall and Mills [23] Thermal stability of aviation kerosines Lai and Song [24] Pyrolization of cyclohexane and seven n-alkylcyclohexanes Liang et al [25] Heat transfer characteristics of methane, propane, kerosene, aerokerosene and rocket kerosene Ma [26] Thermal stability of kerosine Marteney and Spadaccini [27] [190] viscosity Seyer and Barrow [191] freezing point, density Seyer and Leslie [192] viscosity, freezing point Seyer and Mann [193] freezing point, boiling point, vapor pressure Seyer and Walker [194] density, surface tension Shiohama et al [195] density Shiohama et al [196] density Sohda et al [197] vapor pressure, surface tension Stokkum [198] viscosity Streiff et al [199] freezing point Timmermans [200]…”

Section: Fuel Decomposition Studiesmentioning

confidence: 99%

Thermophysical properties measurements and models for rocket propellant RP-1:

Magee¹,

Bruno²,

Friend³

et al. 2007

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“…The thermometer used in determining the freezing point of naphthalene had been checked by the National Bureau of Standards, and the thermocouple used in determining the freezing points of tetralin and decalins was checked at the sublimation point of carbon dioxide {16). -30.68 (17) a Specific dispersion is defined as ,,…”

Section: Determination Of Decalin In the Presence Of Naphthalene-tetr...mentioning

confidence: 99%