Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements

Chong, Leebyn; Lai, Yungchieh; Gray, McMahan; Soong, Yee; Shi, Fan; Duan, Yuhua

doi:10.1021/acs.jpcb.7b03313

Title: Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements

Full Record
Other Related Research

Abstract

Separating oil from saltwater is a process relevant to some industries and may be aided by bubble and froth generation. Simulating saltwater–air interfaces adsorbed with surfactants and oil molecules can assist in understanding froth stability to improve separation. Here, combining with surface tension experimental measurements, in this work we employ molecular dynamics with a united-atom force field to linear alkane oil and three surfactant frothers, methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE), to investigate their synergistic behaviors for oil separation. The interfacial phenomena were measured for a range of frother surface coverages on saltwater. Density profiles of the hydrophilic and hydrophobic portions of the frothers show an expected orientation of alcohol groups adsorbing to the polar water. A decrease in surface tension with increasing surface coverage of MIBC and terpineol was observed and reflected in experiments where the frother concentration increased. Relations between surface coverage and bulk concentration were observed by comparing the surface tension decreases. Additionally, a range of oil surface coverages was explored when the interface has a thin layer of adsorbed frother molecules. Finally, the obtained results indicate that an increase in surface coverage of oil molecules led to an increase in surfacemore »« less

Authors:

^[1]; Lai, Yungchieh ^[1]; Gray, McMahan ^[1]; Soong, Yee ^[1]; Shi, Fan ^[2]; Duan, Yuhua ^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); AECOM, South Park, PA (United States)

Publication Date:: 2017-06-16

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research

Sponsoring Org.:: USDOE; US Department of the Interior, Bureau of Safety and Environmental Enforcement

OSTI Identifier:: 1404700

Report Number(s):: NETL-PUB-21155
Journal ID: ISSN 1520-6106

Grant/Contract Number:: E15PG00032

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

Additional Journal Information:: Journal Volume: 121; Journal Issue: 27; Journal ID: ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 54 ENVIRONMENTAL SCIENCES; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; molecular dynamics; simulation; surfactants; oil

Citation Formats


                    Chong, Leebyn, Lai, Yungchieh, Gray, McMahan, Soong, Yee, Shi, Fan, and Duan, Yuhua. Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpcb.7b03313.

Copy to clipboard


                    Chong, Leebyn, Lai, Yungchieh, Gray, McMahan, Soong, Yee, Shi, Fan, & Duan, Yuhua. Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements.  United States.  https://doi.org/10.1021/acs.jpcb.7b03313

Copy to clipboard


                    Chong, Leebyn, Lai, Yungchieh, Gray, McMahan, Soong, Yee, Shi, Fan, and Duan, Yuhua. Fri .  
"Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements".  United States.  https://doi.org/10.1021/acs.jpcb.7b03313.  https://www.osti.gov/servlets/purl/1404700.

Copy to clipboard


                    
@article{osti_1404700,

  title        = {Effects of Frothers and Oil at Saltwater–Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements},

  author       = {Chong, Leebyn and Lai, Yungchieh and Gray, McMahan and Soong, Yee and Shi, Fan and Duan, Yuhua},

  abstractNote = {Separating oil from saltwater is a process relevant to some industries and may be aided by bubble and froth generation. Simulating saltwater–air interfaces adsorbed with surfactants and oil molecules can assist in understanding froth stability to improve separation. Here, combining with surface tension experimental measurements, in this work we employ molecular dynamics with a united-atom force field to linear alkane oil and three surfactant frothers, methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE), to investigate their synergistic behaviors for oil separation. The interfacial phenomena were measured for a range of frother surface coverages on saltwater. Density profiles of the hydrophilic and hydrophobic portions of the frothers show an expected orientation of alcohol groups adsorbing to the polar water. A decrease in surface tension with increasing surface coverage of MIBC and terpineol was observed and reflected in experiments where the frother concentration increased. Relations between surface coverage and bulk concentration were observed by comparing the surface tension decreases. Additionally, a range of oil surface coverages was explored when the interface has a thin layer of adsorbed frother molecules. Finally, the obtained results indicate that an increase in surface coverage of oil molecules led to an increase in surface tension for all frother types and the pair correlation functions depicted MIBC and terpineol as having higher distributions with water at closer distances than with oil.},

  doi          = {10.1021/acs.jpcb.7b03313},

  journal      = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},

  number       = 27,

  volume       = 121,

  place        = {United States},

  year         = {2017},

  month        = {6}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.jpcb.7b03313

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 3 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

Journal Article Chong, Leebyn ; Lai, Yungchieh ; Gray, McMahan ; ... - Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

For water treatment purposes, the separation processes involving surfactants and crude oil at seawater-air interfaces are of importance for chemical and energy industries. Little progress has been made in understanding the nanoscale phenomena of surfactants on oily saltwater-air interfaces. This work focuses on using molecular dynamics with a united-atom force field to simulate the interface of linear alkane oil, saltwater, and air with three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE). For each frother, although the calculated diffusivities and viscosities are lower than the expected experimental values, our results showed that diffusivity trends betweenmore »« less
Cited by 8
https://doi.org/10.1021/acs.jpcb.6b13040

Full Text Available
Coal froth flotation: effects of reagent adsorption on the froth structure

Journal Article Ozmak, Meryem ; Aktas, Zeki - Energy and Fuels

The amount and quality of concentrate obtained from froth flotation of a coal are very important to determine the efficiency of the separation process. The shape and size of the bubbles in the froth directly affect the amount and purity of the concentrate overflowed during the froth flotation of the coal. The froth structure is significantly dependent on parameters such as the size of the solid particles, the surface properties of the particles, the chemical structure of surface active agents, the reagents adsorbed onto solid particles, and the reagents remaining in water. This work was performed to determine the relationshipmore »« less
https://doi.org/10.1021/ef0503358
Mechanisms of frother interactions with coal

Thesis/Dissertation Osoka, A S.K.

Frother molecules adsorb on coals and exhibit some collector action in that they affect wettability and flotation response even though their primary role is to create a froth capable of holding the mineral-laden bubbles until they can be removed from the flotation machine. For several decades, these frothing agents have been used in coal flotation without a clear understanding of the mechanisms by which they interact with the coal. Consequently, the main thrust of this study was to determine the wetting and flotation behavior of coals in the presence of typical frothing agents. The frothers used include phenol, o-cresol, ..capmore »« less
Dissolved Air Flotation for Rapid Dewatering and Separation of Legacy Sludge Wastes - 19065

Conference Lockwood, Alexander P. G. ; Kok Shun, Philip ; Warren, Nicholas J. ; ...

As a low footprint, high efficiency separation process, Dissolved Air Floatation (DAF) could effectively be retrofitted into existing waste management facilities at nuclear sites such Sellafield and Hanford to rapidly separate particulates from aqueous suspensions. The simplicity (no moving parts) and size of this technology coupled with low cost of construction and reagent purchase would also be ideal for ease of facility decommissioning with minimum impact to secondary waste generation. For this study, methyl isobutyl carbinol (MIBC) was used in this research as a frothing agent to produce a preferable stable foam. Mg(OH){sub 2} was selected as a test materialmore »« less
Floatability of coal and pyrite

Thesis/Dissertation Le, Huu Van

An experimental investigation was carried out to improve the froth flotation method of separating coal pyrite. The effect of several surface active agents on the floatability of an Iowa coal and its associated pyrite was studied in both the presence and absence of methyl isobutyl carbinol (MIBC), a commonly used frother. The effectiveness of a special method of chemical pretreatment for depressing pyrite was also investigated. The zeta potential of the same coal and pyrite was measured under the same conditions used in the flotation tests (in the absence of frother). In the absence of MIBC, the floatability of coalmore »« less
https://doi.org/10.2172/7141623

Full Text Available

Similar Records