Molecular Parameters for Normal Fluids. Lennard-Jones 12-6 Potential

Tee, L. S.; Gotoh, Sukehiro; Stewart, W. D. P.

doi:10.1021/i160019a011

Cited by 242 publications

(140 citation statements)

References 3 publications

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“…Recent progress in improving the knowledge of physical properties of surrogate components, their mixtures and real fuels is discussed below. Holley et al [145] proposed transport properties for n-alkanes up to tetradecane and 1-alkenes up to dodecene based on correlations of corresponding states [146]. They used these new transport properties to model the propagation and extinction of n-dodecane flames.…”

Section: Physical Propertiesmentioning

confidence: 99%

Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

626

367

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There has been much recent progress in the area of surrogate fuels for diesel. In the last few years, experiments and modeling have been performed on higher molecular weight components of relevance to diesel fuel such as n-hexadecane (n-cetane) and 2,2,4,4,6,8,8-heptamethylnonane (iso-cetane). Chemical kinetic models have been developed for all the n-alkanes up to 16 carbon atoms. Also, there has been much experimental and modeling work on lower molecular weight surrogate components such as n-decane and n-dodecane that are most relevant to jet fuel surrogates, but are also relevant to diesel surrogates where simulation of the full boiling point range is desired. For two-ring compounds, experimental work on decalin and tetralin recently has been published. For multi-component surrogate fuel mixtures, recent work on modeling of these mixtures and comparisons to real diesel fuel is reviewed. Detailed chemical kinetic models for surrogate fuels are very large in size. Significant progress also has been made in improving the mechanism reduction tools that are needed to make these large models practicable in multidimensional reacting flow simulations of diesel combustion. Nevertheless, major research gaps remain. In the case of iso-alkanes, there are experiments and modeling work on only one of relevance to diesel: iso-cetane. Also, the iso-alkanes in diesel are lightly branched and no detailed chemical kinetic models or experimental investigations are available for such compounds. More components are needed to fill out the iso-alkane boiling point range. For the aromatic class of compounds, there has been no new work for compounds in the boiling point range of diesel. Most of the new work has been on alkyl aromatics that are of the range C7 to C8, below the C10 to C20 range that is needed. For the chemical class of cycloalkanes, experiments and modeling on higher molecular weight components are warranted. Finally for multi-component surrogates needed to treat real diesel, the inclusion of higher molecular weight components is needed in models and experimental investigations.

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Section: Physical Propertiesmentioning

confidence: 99%

Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

626

367

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“…As stated by many authors (Tee et al 1966;Avlonitis 1994;Sloan and Koh 2007;John et al 1985), there is marked discrepancy between Kihara parameters obtained by second virial or viscosity data, and those acquired through regression of hydrate phase equilibrium data. That is to say, as Kihara potential is not sufficient for representing interactions in hydrate system, hence, models derived only based on this potential serve to be rather correlative tools.…”

Section: Literature Surveymentioning

confidence: 93%

New insight into prediction of phase behavior of natural gas hydrate by different cubic equations of state coupled with various mixing rules

Dehaghani

2017

Pet. Sci.

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Progress in hydrate thermodynamic study necessitates robust and fast models to be incorporated in reservoir simulation softwares. However, numerous models presented in the literature makes selection of the best, proper predictive model a cumbersome task. It is of industrial interest to make use of cubic equations of state (EOS) for modeling hydrate equilibria. In this regard, this study focuses on evaluation of three common EOSs including Peng-Robinson, Soave-Redlich-Kwong and Valderrama-Patel-Teja coupled with van der Waals and Platteeuw theory to predict hydrate P-T equilibrium of a real natural gas sample. Each EOS was accompanied with three mixing rules, including van der Waals (vdW), Avlonitis non-density dependent (ANDD) and general nonquadratic (GNQ). The prediction of cubic EOSs was in sufficient agreement with experimental data and with overall AARD% of less than unity. In addition, PR plus ANDD proved to be the most accurate model in this study for prediction of hydrate equilibria with AARD% of 0.166. It was observed that the accuracy of cubic EOSs studied in this paper depends on mixing rule coupled with them, especially at high-pressure conditions. Lastly, the present study does not include any adjustable parameter to be correlated with hydrate phase equilibrium data.

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“…The Lennard-Jones (LJ) potential well depth, ε/k b , and collision diameter, ζ, can be estimated using the correlations developed by Tee et al [72]. The coefficients found in these correlations have been optimized for n-alkanes (up to n-heptane) by Holley et al [73].…”

Section: Transport Propertiesmentioning

confidence: 99%

“…As of yet, no such empirical correlations are available in literature to estimate the LJ collision diameter and potential well depth for alcohols. Methods described in Tee et al [72] show that empirical correlations for any fluid can be estimated using a least-squares analysis of viscosity data and second viral coefficients. However, these parameters must be applicable to high temperature conditions in order to be valid.…”

Section: Transport Propertiesmentioning

confidence: 99%