Soft Repulsion and the Behavior of Equations of State at High Pressures

Boshkova, Olga L.; Deiters, Ulrich K.

doi:10.1007/s10765-010-0727-7

Cited by 44 publications

(43 citation statements)

References 20 publications

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“…This observation motivated the analysis of the isotherm crossing phenomenon in connection with the characteristic Zeno line and the Boyle volume [29]. Recently, the attention to this topic is revitalized [30,31] as a background for the revealing configurational and thermal components in the statistical physics description of liquid state.…”

Section: Discussionmentioning

confidence: 99%

Transition in fluctuation behaviour of normal liquids under high pressures

Postnikov

Chorążewski

2016

Physica A: Statistical Mechanics and its Applications

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We explore the behaviour of the inverse reduced density fluctuations and the isobaric expansion coefficient using α, ω-dibromoalkanes as an example. Two different states are revealed far from the critical point: the region of exponentially decaying fluctuations near the coexistence curve and the state with longer correlations under sufficiently high pressures. The crossing of the isotherms of the isobaric expansion coefficient occurs within the PVT range of the mentioned transition. We discuss the interplay of this crossing with the changes in molecular packing structure connected with the analysed function of the density, which represents inverse reduced volume fluctuations.Highlights:• There are two regions with the different fluctuation behaviour• Fluctuation transition is determined by the random loose/close packing• The crossing of expansivity isotherms coincides with this transition

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Section: Discussionmentioning

confidence: 99%

Transition in fluctuation behaviour of normal liquids under high pressures

Postnikov

Chorążewski

2016

Physica A: Statistical Mechanics and its Applications

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“…As well known, the original version of PC‐SAFT 7 cannot fit the critical and the sub‐critical data simultaneously . In addition, this model is affected by certain numerical pitfalls . In order to address these issues, the original version of PC‐SAFT has been majorly revised.…”

Section: Theorymentioning

confidence: 99%

Predicting phase behavior in aqueous systems without fitting binary parameters II: Gases and non‐aromatic hydrocarbons

2017

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This investigation continues a series of studies evaluating the capability of the recently proposed CP‐PC‐SAFT and sPC‐SAFT of Liang et al. to estimate the thermodynamic properties of aqueous systems in the entirely predictive manner. Similarly to the previously considered systems, CP‐PC‐SAFT remains a realistic estimator of the available data on critical loci, high pressure‐high temperature phase equilibria and volumetric properties also in the cases of non‐polar gases and non‐aromatic hydrocarbons from argon and nitrogen till n‐eicosane and squalene while keeping zero values of binary parameters. Nevertheless, such application of the model poses certain unavoidable compromises on its accuracy. Inter alia, CP‐PC‐SAFT is a particularly inaccurate estimator of the water‐rich liquid phases away from the critical points. sPC‐SAFT predicts these data in a more reliable manner. Moreover, its predictive capability goes beyond the liquid phases and it exhibits a remarkable accuracy in forecasting various phase equilibria below the critical point of water. © 2017 American Institute of Chemical Engineers AIChE J, 2017

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“…However this drawback of Equation 10 can be avoided by reducing the expansion of its exponential function into a polynomial form as follows: (11) In this study the predictions of the FT EoS expressed by Equations 4 and 11 are compared with a much more complex CP-PC-SAFT EoS [34], which presents a revision of PC-SAFT [37]. CP-PC-SAFT targets addressing two issues, namely removal of the numerical problems affecting the original version of PC-SAFT [58][59][60][61][62][63][64][65][66], and allowing simultaneous modeling of critical and sub-critical data.…”

Section: Theorymentioning

confidence: 99%