Monte Carlo simulations of phase behavior and microscopic structure for supercritical CO2 and thiophene mixtures

Zeng, Yongping; Li, Huan; Moghadam, Peyman Z.; Xu, Yueyang; Hu, Junmei; Ju, Shengui

doi:10.1016/j.supflu.2014.08.028

Cited by 6 publications

(3 citation statements)

References 43 publications

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“…The distribution shows that the temperature has a small effect on orientation between thiophene and CO 2 . The observation is also in agreement with the classic Monte Carlo simulations …”

Section: Resultssupporting

confidence: 91%

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Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Zeng

Wang

et al. 2015

J. Phys. Chem. B

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Structrual and dynamic properties of thiophene (C4H4S) in supercritical carbon dioxide were studied using Car-Parrinello molecular dynamics simulations. The geometries and energies optimized for the thiophene-CO2 complex show a stable C-H···O hydrogen bond interactions both in gas phase and in supercritical CO2. The radial distribution functions of CO2 around thiophene in the supercritical phase state show a correlation suggesting C-H···O hydrogen bond and S···C interaction. Local structural properties of the mixtures were investigated by angular-radial distributions and spatial distribution functions. The results show a mutually parallel arrangement between the thiophene plane and CO2 molecules at short distances and a high probability of the thiophene being located in the radial directions of the CO2 molecules. The decay of orientational correlations at 318.15 K shows slower relaxation compared to those of 298.15 K for first and second rank correlations. The vibrations of CO2 and thiophene molecules have been examined through an analysis of the velocity autocorrelation functions of the atoms. The C-H stretching modes of thiophene in the isolated configuration are less red-shifted and have a much narrower frequency range than that in the mixtures.

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“…The distribution shows that the temperature has a small effect on orientation between thiophene and CO 2 . The observation is also in agreement with the classic Monte Carlo simulations …”

Section: Resultssupporting

confidence: 91%

“…The observation is also in agreement with the classic Monte Carlo simulations. 47 4. Spatial Distribution Functions (SDFs).…”

Section: Resultsmentioning

confidence: 99%

Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Zeng

Wang

et al. 2015

J. Phys. Chem. B

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“…The natural ensemble for a Monte Carlo simulation method is a canonical ensemble or NVT. Monte Carlo simulation methods are widely used for modeling vapor-liquid equilibrium and multiphase equilibrium, and studying solubility in supercritical fluids (Iwai et al, 1995;Errington et al, 1998;Iwai et al, 1998;Agrawal et al, 1999;Jorgensen and Duffy, 2000;Agrawal et al, 2001;Kamath and Potoff, 2006;Ferrando and Ungerer, 2007;Boulougouris et al, 2010;Bai and Siepmann, 2011;Stubbs, 2011;Zeng et al, 2014).…”

Section: Monte Carlo Simulation Methodsmentioning

confidence: 99%

Study of Solubility in Supercritical Fluids: Thermodynamic Concepts and Measurement Methods - A Review

Rad

Karimi-Sabet

Varaminian

2019

Braz. J. Chem. Eng.

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Due to the importance of supercritical fluid technology (SFT) in different industries, it has been the subject of intense research in recent decades. Solubility is a key concept in SFT. In fact, obtaining knowledge about the theoretical concepts of solubility and related experimental measurement methods can be useful in developing and improving the quality of research in this field. This study reviews the fundamental knowledge of solubility in supercritical fluids and investigates the significant topics in this field, including high-pressure phase behavior, experimental measurement methods, modeling, and molecular simulation of solubility.

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Use of molecular dynamics simulations to estimate the solubility of menadione in supercritical CO2 using Chrastil's model

Reveco-Chilla

Valenzuela

Valle

et al. 2017

Fluid Phase Equilibria

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Monte Carlo simulations of phase behavior and microscopic structure for supercritical CO2 and thiophene mixtures

Cited by 6 publications

References 43 publications

Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Study of Solubility in Supercritical Fluids: Thermodynamic Concepts and Measurement Methods - A Review

Use of molecular dynamics simulations to estimate the solubility of menadione in supercritical CO2 using Chrastil's model

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