Estimation of 2nd-order derivative thermodynamic properties using the crossover lattice equation of state

Lee, Yongjin; Shin, Moon Sam; Kim, Hwayong

doi:10.1016/j.jct.2008.06.010

Cited by 7 publications

(4 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Examples of such studies that relate to the general SAFT framework include the work of Llovell et al, 88 Dias et al, 89 Vilaseca et al, 90 and Forte et al 91 Other crossover methods have also been applied to the study of derivative properties, such as the crossover-cubic 92 and the crossoverlattice EoSs. 93 An aim our current work is to demonstrate the impact of the intermolecular potential model that is employed within a SAFT GC treatment on the accuracy that can be achieved in the simultaneous description of the fluid-phase behavior and second-order derivative thermodynamic properties. It is important to note that SAFT approaches based on segmentsegment interactions treated with Mie potentials of variable attractive and repulsive ranges are recognized to provide such a capability.…”

Section: Introductionmentioning

confidence: 99%

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Papaioannou

Lafitte

Avendaño

et al. 2014

The Journal of Chemical Physics

255

429

View full text Add to dashboard Cite

A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-) The Journal of Chemical Physics 127, 234903 (2007) (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactions between segments are described with the Mie (generalized Lennard-Jonesium) potential of variable attractive and repulsive range. A key feature of the new theory is the accurate description of the monomeric group-group interactions by application of a high-temperature perturbation expansion up to third order. The capabilities of the SAFT-γ Mie approach are exemplified by studying the thermodynamic properties of two chemical families, the n-alkanes and the n-alkyl esters, by developing parameters for the methyl, methylene, and carboxylate functional groups (CH 3 , CH 2 , and COO). The approach is shown to describe accurately the fluid-phase behavior of the compounds considered with absolute average deviations of 1.20% and 0.42% for the vapor pressure and saturated liquid density, respectively, which represents a clear improvement over other existing SAFT-based group contribution approaches. The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters. Furthermore, the application of the perturbation expansion to third order for the description of the reference monomeric fluid improves the predictions of the theory for the fluid-phase behavior of pure components in the near-critical region. The predictive capabilities of the approach stem from its formulation within a group-contribution formalism: predictions of the fluid-phase behavior and thermodynamic derivative properties of compounds not included in the development of group parameters are demonstrated. The performance of the theory is also critically assessed with predictions of the fluid-phase behavior (vapor-liquid and liquid-liquid equilibria) and excess thermodynamic properties of a variety of binary mixtures, including polymer solutions, where very good agreement with the experimental data is seen, without the need for adjustable mixture parameters.

show abstract

Section: Introductionmentioning

confidence: 99%

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Papaioannou

Lafitte

Avendaño

et al. 2014

The Journal of Chemical Physics

255

429

View full text Add to dashboard Cite

show abstract

“…28,29 The second-order derivative properties, such as isothermal compressibility, thermal expansion coefficient, Joule−Thomson coefficient, heat capacity, and speed of sound, are not predicted accurately by the majority of EoS models. 28,29 These properties serve as a basis for the design and modeling of pipeline transportation systems. Especially, knowledge on speed of sound is crucial in characterizing the state and structure of the fluid in pipeline transportation systems.…”

Section: Introductionmentioning

confidence: 99%

“…The thermodynamic and transport properties of impure CO 2 can be computed from thermodynamic models such as Equations of State (EoS) or other empirical correlations available in the literature. − The validity of EoS predictions majorly depends on the interaction parameters that are obtained by fitting Vapor–Liquid Equilibrium (VLE) data obtained from experiments and assumptions used to develop EoS. , Most EoS models accurately predict the thermodynamic properties related to first-order derivatives of the thermodynamic potentials (Gibbs energy, Helmholtz energy, enthalpy, and internal energy), i.e., the phase equilibria. , The second-order derivative properties, such as isothermal compressibility, thermal expansion coefficient, Joule–Thomson coefficient, heat capacity, and speed of sound, are not predicted accurately by the majority of EoS models. , These properties serve as a basis for the design and modeling of pipeline transportation systems. Especially, knowledge on speed of sound is crucial in characterizing the state and structure of the fluid in pipeline transportation systems. , Many literature studies predict the thermodynamic and transport properties of impure CO 2 using either a simple or advanced EoS, , but no general agreement has been made to use a particular EoS with specific interaction parameters for CO 2 mixtures with small amount of impurities. , …”

Section: Introductionmentioning

confidence: 99%

“…26,27 Most EoS models accurately predict the thermodynamic properties related to first-order derivatives of the thermodynamic potentials (Gibbs energy, Helmholtz energy, enthalpy, and internal energy), i.e., the phase equilibria. 28,29 The second-order derivative properties, such as isothermal compressibility, thermal expansion coefficient, Joule−Thomson coefficient, heat capacity, and speed of sound, are not predicted accurately by the majority of EoS models. 28,29 These properties serve as a basis for the design and modeling of pipeline transportation systems.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Thermophysical Properties and Phase Behavior of CO₂ with Impurities: Insight from Molecular Simulations

Raju,

Ramdin,

Vlugt

2024

J. Chem. Eng. Data

View full text Add to dashboard Cite

Experimentally determining thermophysical properties for various compositions commonly found in CO 2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and Molecular Dynamics (MD) simulations of CO 2 rich mixtures to compute thermophysical properties such as densities, thermal expansion coefficients, isothermal compressibilities, heat capacities, Joule−Thomson coefficients, speed of sound, and viscosities at temperatures of (235−313) K and pressures of (20−200) bar. We computed thermophysical properties of pure CO 2 and CO 2 rich mixtures with N 2 , Ar, H 2 , and CH 4 as impurities of (1−10) mol % and showed good agreement with available Equations of State (EoS). We showed that impurities decrease the values of thermal expansion coefficients, isothermal compressibilities, heat capacities, and Joule−Thomson coefficients in the gas phase, while these values increase in the liquid and supercritical phases. In contrast, impurities increase the value of speed of sound in the gas phase and decrease it in the liquid and supercritical phases. We present an extensive data set of thermophysical properties for CO 2 rich mixtures with various impurities, which will help to design the safe and efficient operation of CO 2 transportation systems.

show abstract

A crossover multi-fluid nonrandom lattice fluid model for pure hydrocarbons and carbon dioxide near to and far from the critical region

Kim

Shin

2011

Korean J. Chem. Eng.

Self Cite

View full text Add to dashboard Cite

The multi-fluid nonrandom lattice fluid model with the local composition concept is capable of describing thermodynamic properties for complex systems, but this model cannot represent the singular behavior of fluids near the critical region. In this research, the multi-fluid nonrandom lattice fluid model for pure fluids is combined with a crossover theory to obtain a crossover multi-fluid nonrandom lattice fluid model which incorporates the critical scaling laws valid asymptotically close to the critical point and reduces to the original classical multi-fluid nonrandom model far from the critical point. The crossover multi-fluid nonrandom lattice fluid model shows a great improvement in prediction of the thermodynamic properties of pure compounds near the critical region.

show abstract

Estimation of 2nd-order derivative thermodynamic properties using the crossover lattice equation of state

Cited by 7 publications

References 21 publications

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Thermophysical Properties and Phase Behavior of CO₂ with Impurities: Insight from Molecular Simulations

A crossover multi-fluid nonrandom lattice fluid model for pure hydrocarbons and carbon dioxide near to and far from the critical region

Contact Info

Product

Resources

About

Estimation of 2nd-order derivative thermodynamic properties using the crossover lattice equation of state

Cited by 7 publications

References 21 publications

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations

A crossover multi-fluid nonrandom lattice fluid model for pure hydrocarbons and carbon dioxide near to and far from the critical region

Contact Info

Product

Resources

About

Thermophysical Properties and Phase Behavior of CO₂ with Impurities: Insight from Molecular Simulations