Using a New Proposed Influence Parameter of Gradient Theory for CH4/n-alkane Binary Systems: What Advances Can Be Achieved?

Khosharay, Shahin; Rezakhani, Naser

doi:10.3311/ppch.9061

Cited by 8 publications

(3 citation statements)

References 31 publications

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“…Studies reporting vapour-liquid interfacial properties focus on a large variety of different systems and applications, such as enhanced oil recovery [18,20,23,[95][96][97][98][99][100], natural gas [19,22,[101][102][103][104][105], CO 2 absorption and carbon-capture and storage (CCS) [20,79,102,[106][107][108][109][110][111], refrigerants [112][113][114][115], evaporation and nucleation [32,116], environmental science [117][118][119], process and chemical engineering [15,17,26,83,108,[120][121][122][123], polymers [124,125], fundamental physics [7,13,14,…”

Section: Review Of Literature Data On the Enrichment At Vapour-liquid Interfaces And Databasementioning

confidence: 99%

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

Stephan

Hasse

2020

International Reviews in Physical Chemistry

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Component density profiles at vapour-liquid interfaces of mixtures can exhibit a non-monotonic behaviour with a maximum that can be many times larger than the densities in the bulk phases. This is called enrichment and is usually only observed for low-boiling components. The enrichment is a nanoscopic property which can presently not be measured experimentally -in contrast to the classical Gibbs adsorption. The available information on the enrichment stems from molecular simulations, density gradient theory, or density functional theory. The enrichment is highly interesting as it is suspected to influence the mass transfer across interfaces. In the present work, we review the literature data and the existing knowledge on this phenomenon and propose an empirical model to establish a link between the nanoscopic enrichment and macroscopic properties -namely vapour-liquid equilibrium data. The model parameters were determined from a fit to a dataset on the enrichment in about 100 binary Lennard-Jones model mixtures that exhibit different types of phase behaviour, which has recently become available. The model is then tested on the entire set of enrichment data that is available in the literature, which includes also mixtures containing nonspherical, polar, and H-bonding components. The model predicts the enrichment data from the literature (2,000 data points) with an AAD of about 16%, which is below the uncertainty of the enrichment data. This establishes a direct link between measurable macroscopic properties and the nanoscopic enrichment and enables predictions of the enrichment at vapour-liquid interfaces from macroscopic data alone.

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Section: Review Of Literature Data On the Enrichment At Vapour-liquid Interfaces And Databasementioning

confidence: 99%

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

Stephan

Hasse

2020

International Reviews in Physical Chemistry

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Section: Review Of Literature Data On the Enrichment At Vapour-liquid...mentioning

confidence: 99%

Enrichment at Vapour–liquid Interfaces of Mixtures: Establishing a Link between Nanoscopic and Macroscopic Properties

Stephan¹,

Hasse²

2022

Preprint

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Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-monotonic behaviour with a maximum that can be many times larger than the densities in the bulk phases. This is called enrichment and is usually only observed for low-boiling components. The enrichment is a nanoscopic property which can presently not be measured experimentally – in contrast to the classical Gibbs adsorption. The available information on the enrichment stems from molecular simulations, density gradient theory, or density functional theory. The enrichment is highly interesting as it is suspected to influence the mass transfer across interfaces. In the present work, we review the literature data and the existing knowledge on this phenomenon and propose an empirical model to establish a link between the nanoscopic enrichment and macroscopic properties – namely vapour–liquid equilibrium data. The model parameters were determined from a fit to a dataset on the enrichment in about 100 binary Lennard-Jones model mixtures that exhibit different types of phase behaviour, which has recently become available. The model is then tested on the entire set of enrichment data that is available in the literature, which includes also mixtures containing non-spherical, polar, and H-bonding components. The model predicts the enrichment data from the literature (2,000 data points) with an AAD of about 16%, which is below the uncertainty of the enrichment data. This establishes a direct link between measurable macroscopic properties and the nanoscopic enrichment and enables predictions of the enrichment at vapour–liquid interfaces from macroscopic data alone.

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“…The experiments seeking to determine the IFT are often limited to a narrow range of experimental conditions, frequently reporting the IFT only at a single temperature. , The main reason is that the IFT measurements are often very time- and resource-consuming, especially under extreme temperatures or pressures mimicking reservoir conditions or significantly below room temperature . For these reasons, several empirical methods − have been developed to predict IFT over wide ranges of pressures and temperatures, while experimental data are usually available for only a few equilibrium conditions. The parachor is the most common among these methods since it is simple, applicable to all conditions, and modifiable .…”

Section: Introductionmentioning

confidence: 99%

Quantitative Predictions and Experimental Validation of Liquid–Vapor Interfacial Tension in Binary and Ternary Mixtures of Alkanes Using Molecular Dynamics Simulations

2022

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Liquid−vapor interfacial properties of alkane mixtures present a challenge for experimental determination, especially under conditions relevant to the energy industry processes. Molecular dynamics (MD) simulations can accurately predict interfacial tensions (IFTs) for complex alkane mixtures under virtually any conditions, thereby alleviating the need for difficult and costly experiments. MD simulations with the CHARMM force field and empirical corrections for the IFT and pressure were used to obtain the IFT for three binary mixtures of ethane (with n-pentane, n-hexane, and n-nonane) and a ternary system (ethane/n-butane/n-decane) under a variety of conditions. The results were thoroughly validated against experimental data from the literature, and new original IFT data were collected using the pendant drop method. The simulations are able to reproduce the experimental IFT to better than 0.5 mN/m or 5% on average and within 1 mN/m or 10% in the worst case. IFTs for the studied three binary and ternary alkane mixtures were predicted for wide ranges of conditions with no known experimental data. Finally, using the MD simulation data, the reliability of the widely used empirical parachor model for predicting IFT was reaffirmed, and the significance of the empirical parameters examined to establish an optimal balance between the accuracy and broad applicability of the model.

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Using a New Proposed Influence Parameter of Gradient Theory for CH4/n-alkane Binary Systems: What Advances Can Be Achieved?

Abstract: The main aim of this modeling investigation is to improve the performance of the gradient theory for binary systems of methane and n-alkane. To achieve this aim, the gradient theory (GT)

Cited by 8 publications

References 31 publications

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties

Enrichment at Vapour–liquid Interfaces of Mixtures: Establishing a Link between Nanoscopic and Macroscopic Properties

Quantitative Predictions and Experimental Validation of Liquid–Vapor Interfacial Tension in Binary and Ternary Mixtures of Alkanes Using Molecular Dynamics Simulations

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