Bulk and interfacial properties of decane in the presence of carbon dioxide, methane, and their mixture

Choudhary, Nilesh; Nair, Arun Kumar Narayanan; Ruslan, Mohd Fuad Anwari Che; Sun, Shuyu

doi:10.1038/s41598-019-56378-y

Cited by 39 publications

(134 citation statements)

References 65 publications

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“…The total density profiles did not exhibit adsorption at the interfaces, probably due to the long length of the chains. Similar density profiles have been reported in the literature for large linear alkanes [39][40][41]. We observed that the system at the lower T did not develop a central zone characterized by a flat density, which corresponds to the homogeneous bulk liquid.…”

Section: Density Profilessupporting

confidence: 89%

Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics

et al. 2021

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The mechanical stability of nanothin free-standing films made of melted polyethylene chains was predicted via molecular dynamics simulations in the range of 373.15–673.15 K. The predicted critical thickness, tc, increased with the square of the temperature, T, with additional chains needed as T increased. From T = 373.15 K up to the thermal limit of stability for polyethylene, tc values were in the range of nanothin thicknesses (3.42–5.63 nm), which approximately corresponds to 44–55 chains per 100 nm2. The density at the center of the layer and the interfacial properties studied (density profiles, interfacial thickness, and radius of gyration) showed independence from the film thickness at the same T. The polyethylene layer at its tc showed a lower melting T (<373.15 K) than bulk polyethylene.

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Section: Density Profilessupporting

confidence: 89%

Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics

et al. 2021

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“…Fig. 1), are usually found to be in good agreement [12,15,17,18,20,23,[78][79][80][81][82][83][84][85][86]. This indicates that the underlying density profiles (including the contribution of the enrichment to Γ 2 , it should be noted that only the latter is thermodynamically rigorously defined, in a sense that it can be derived from thermodynamic potentials (see Appendix), whereas the enrichment was introduced as a simple geometric measure to characterise the surface excess regarding the non-monotonicity of the density profiles.…”

Section: Nanoscopic Interfacial Properties: Enrichment and Relative Adsorptionmentioning

confidence: 75%

“…This interesting phenomenon has been reported since the early days of theoretical studies of interfacial properties of mixtures [7][8][9][10][11][12][13]. Its presence has been confirmed by different independent theoretical methods for many systems [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27]. The enrichment has caused much attention in the past decades, e.g.…”

mentioning

confidence: 85%

“…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%

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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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“…Due to the molecular structure effect at the thin liquid film, especially the macro-molecules like polymers existing in the film, attentions on structural forces have been arisen in recent years to explain phenomena including colloid and polymer stability, while the classical DLVO theory fails [63,64]. If hydrated cation adsorption occurs with hydrogen bonding network formed/broken or ion exchange induced, hydration force will appear and be recognized as primary or secondary force respectively [65,66].…”

Section: Double Layer Expansionmentioning

confidence: 99%

Effect of salinity on oil production: review on low salinity waterflooding mechanisms and exploratory study on pipeline scaling

Tao

et al. 2020

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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The past decades have witnessed a rapid development of enhanced oil recovery techniques, among which the effect of salinity has become a very attractive topic due to its significant advantages on environmental protection and economical benefits. Numerous studies have been reported focusing on analysis of the mechanisms behind low salinity waterflooding in order to better design the injected salinity under various working conditions and reservoir properties. However, the effect of injection salinity on pipeline scaling has not been widely studied, but this mechanism is important to gathering, transportation and storage for petroleum industry. In this paper, an exhaustive literature review is conducted to summarize several well-recognized and widely accepted mechanisms, including fine migration, wettability alteration, double layer expansion, and multicomponent ion exchange. These mechanisms can be correlated with each other, and certain combined effects may be defined as other mechanisms. In order to mathematically model and numerically describe the fluid behaviors in injection pipelines considering injection salinity, an exploratory phase-field model is presented to simulate the multiphase flow in injection pipeline where scale formation may take place. The effect of injection salinity is represented by the scaling tendency to describe the possibility of scale formation when the scaling species are attached to the scaled structure. It can be easily referred from the simulation result that flow and scaling conditions are significantly affected if a salinity-dependent scaling tendency is considered. Thus, this mechanism should be taken into account in the design of injection process if a sustainable exploitation technique is applied by using purified production water as injection fluid. Finally, remarks and suggestions are provided based on our extensive review and preliminary investigation, to help inspire the future discussions.

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Bulk and interfacial properties of decane in the presence of carbon dioxide, methane, and their mixture

Cited by 39 publications

References 65 publications

Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics

Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics

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

Effect of salinity on oil production: review on low salinity waterflooding mechanisms and exploratory study on pipeline scaling

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