Hard convex body equation of state

Boublı́k, Tomáš

doi:10.1063/1.431882

Cited by 255 publications

(83 citation statements)

References 5 publications

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“…In this work, we treated the segments as the hard convex body, as proposed by Boublik [26], and a dispersion contribution due to the presence of the dispersion interactions between molecules, as:…”

Section: The Modified Saft-back Eos For Pure Compounds and Their Mixtmentioning

confidence: 99%

Prediction of the critical properties of n-alkanes and their mixtures with two versions of SAFT equation of state

Dargahi

Jafari

2015

J IRAN CHEM SOC

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industry. Hence, the study of their thermodynamic behavior, especially their critical properties, is noteworthy.Since there is some particular behavior in the critical region, the study of this property is a challenge from any modeling and experimental approach, so in many cases reliable EoSs are needed to predict these kinds of properties. Among all of the proposed EoSs, some of the equations which have a theoretical basis show a good performance as well as reliable experimental ones. Two of the fundamental theories of these EoSs, prevalently used in science and chemical engineering (especially for n-alkanes), are the simplified perturbed hard chain theory (SPHCT) [1] and the statistical associating fluid theory (SAFT).The SAFT approach is based on the Wertheim's firstorder perturbation theory [2, 3] and has been developed by Chapman et al. [4,5] and Huang and Radosz [6,7] and the attained equation is called original SAFT. Up to now, several versions of the SAFT EoSs have been proposed and it has been shown that they have a good performance in predicting the thermodynamic properties of pure compounds and mixtures. As the most commonly used SAFT EoSs, we can mention the Lennard-Jones (SAFT-LJ) [8], the soft-SAFT [9], the variable range (SAFT-VR) [10], the hard-sphere (SAFT-HS) [11], the Boublik-Alder-ChenKreglewski (BACK), the perturbed-chain (PC-SAFT) [12], the SAFT + cubic EoS [13], etc.The most prominent characteristics of the SAFT theory is that it explicitly takes into account the effects of the molecular shape (non-sphericity) and association interactions. This feature has turned SAFT EoS into a good predictive tool in calculating the thermodynamic properties.The BACK equation is one of the SAFT EoSs which is a successful inaccurate description of the PVT behavior of simple, non-associating molecular systems and their mixtures in a wide range, especially near and above fluids' Abstract Two versions of statistical associating fluid theory (SAFT) equation of state (EoS), namely modified SAFT-BACK and original SAFT, were used to calculate the critical temperatures and pressures of 10 n-alkanes (from c 1 to c 10 ). The obtained results were compared with the available experimental data to assess the predictive power of these EoSs in the critical region. The absolute average percentage deviation (AAD %) of the results obtained from the modified SAFT-BACK model indicated that this EoS had a good performance in the prediction of the critical points of the n-alkanes, but the deviation resulting from the original SAFT EoS reflected the limitations of the latter EoS in representing the critical region. Moreover, the critical temperatures for binary mixtures of n-alkane were calculated using both the original SAFT and the modified SAFT-BACK models and the results were compared with the data predicted by the correlation relations. The modified SAFT-BACK model showed a very good performance, while the original SAFT model did not yield an appropriate prediction of the critical temperatures of n-alkane binary mixtures.

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Section: The Modified Saft-back Eos For Pure Compounds and Their Mixtmentioning

confidence: 99%

Prediction of the critical properties of n-alkanes and their mixtures with two versions of SAFT equation of state

Dargahi

Jafari

2015

J IRAN CHEM SOC

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“…By comparison of interaction-site pair distribution functions obtained from Monte Carlo studies and with predictions from RISM (reference interaction site model) theory, it has been concluded that the IMIS model represents a close approximation to the behavior of real By methods similar in spirit, temperature and solvent effects on intramolecular degrees of freedom can be in~estigated~~ using hard convex body reference systems. 33 An application of these ideas is the estimation of the static molecular orientation in liquid benzene, furan, and thiophene (40" < @ < 60") as compared with pyridine, pyrimidine, and pyridazine (20" < @ < 40"), where + is the mean angle between the main symmetry axes as revealed from proton magnetic resonance (PMR) chemical shift measurements at room tempera t~r e .~~ In binary mixtures of these compounds with acetonitrile the angle of the main symmetry axes increases with increasing concentration of the aromatic compound, and this increase is proportional to the increase of the molar volume of the mixture. From the equation of state for hard convex molecules and their partition functions a relation to PMR solvent shifts has been developed.…”

Section: A Contact Pair Interaction In Condensed Mattermentioning

confidence: 99%

“…The temperature dependence of the extinction in certain absorption regions of acetonitrile along the phase transitions in question, as shown in Figs. 33 and 34, possesses some properties that should be investigated further and analyzed much more carefully. The curves seem to depend on the nature and on the class of symmetry of the corresponding vibrational modes, but those effects will not be discussed here in detail.…”

Section: Concluding Remarks: Freezing and Meltingmentioning

confidence: 99%

Structure, Dynamics, and Dissipation in Hard‐Core Molecular Liquids

Lippert

Chatzidimitriou‐Dreismann

Naumann

1984

Advances in Chemical Physics

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“…We have considered different forms for the repulsive part for equations of state 13 of hard spheres such as vdW EoS or CSvdW EoS 18 and also for the equation of state of hard convex body chains such as Boublik [14][15][16] vdW EoS. For the attractive part of these EoS's we considered the exponent term to the temperature to zero to reproduce the usual form of vdW or CSvdW or Boublik vdW EoS's.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Vapour-Liquid Equilibrium for n-alkane Fluids

Akhouri¹,

Akhtar²,

Akhouri³

2016

Orient. J. Chem

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Analysis of the equations of state of the hard convex body chain and hard spheres has been done for predicting the vapor liquid equilibrium of simple fluids of n-alkanes. The repulsive part of the Boublik equation of state for the hard convex body chain has been found as an equivalent alternative either for the well known Carnahan-Starling repulsive term or the established van der Waals repulsive part of hard spheres equations of state. The attractive parts of these equations of state have the similar form as that of the van der Waals and are obeying the power-law temperature dependency. Add-on separation method of compressibility factor has been used for these equations of state. The simulated data for VLE densities from these equations of state are found to agree well with the available experimental data for n-alkane fluids.

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Hard convex body equation of state

Cited by 255 publications

References 5 publications

Prediction of the critical properties of n-alkanes and their mixtures with two versions of SAFT equation of state

Prediction of the critical properties of n-alkanes and their mixtures with two versions of SAFT equation of state

Structure, Dynamics, and Dissipation in Hard‐Core Molecular Liquids

Prediction of Vapour-Liquid Equilibrium for n-alkane Fluids

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