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Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology.

Author(s): Yuan J, Elektorowicz M, Chen Z, Segun GA, Vakili M, Zhong L, Wang B, Zhu J, Wu Y

J Mol Graph Model. 2019 Sep 13;93:107450 Authors: Yuan J, Elektorowicz M, Chen Z, Segun GA, Vakili M, Zhong L, Wang B, Zhu J, Wu Y

Article GUID: 31542686
Extended environmental multimedia modeling system assessing the risk carried by pollutants in interacted air-unsaturated-groundwater zones.

Author(s): Yuan J, Elektorowicz M

J Hazard Mater. 2019 Jul 22;381:120852 Authors: Yuan J, Elektorowicz M

Article GUID: 31376662
Electro-demulsification of water-in-oil suspensions enhanced with implementing various additives.

Author(s): Taslimi Taleghani S, Fellah Jahromi A, Elektorowicz M

Chemosphere. 2019 May 20;233:157-163 Authors: Taslimi Taleghani S, Fellah Jahromi A, Elektorowicz M

Article GUID: 31173953
Comparison of constant, pulsed, incremental and decremental direct current applications on solid-liquid phase separation in oil sediments.

Author(s): Kariminezhad E, Elektorowicz M

J Hazard Mater. 2018 Sep 15;358:475-483 Authors: Kariminezhad E, Elektorowicz M

Article GUID: 29655534
Effect of various electrokinetic treatment regimes on solids surface properties and thermal behavior of oil sediments.

Author(s): Kariminezhad E, Elektorowicz M

J Hazard Mater. 2018 Jul 05;353:227-235 Authors: Kariminezhad E, Elektorowicz M

Article GUID: 29674097
Assessment of Microbial Community Structure and Function in Serially Passaged Wastewater Electro-Bioreactor Sludge: An Approach to Enhance Sludge Settleability.

Author(s): ElNaker NA, Elektorowicz M, Naddeo V, Hasan SW, Yousef AF

Sci Rep. 2018 May 03;8(1):7013 Authors: ElNaker NA, Elektorowicz M, Naddeo V, Hasan SW, Yousef AF

Article GUID: 29725134
Effect of long-term electrodialytic soil remediation on Pb removal and soil weathering.

Author(s): Skibsted G, Ottosen LM, Elektorowicz M, Jensen PE

J Hazard Mater. 2018 Sep 15;358:459-466 Authors: Skibsted G, Ottosen LM, Elektorowicz M, Jensen PE

Article GUID: 29801718
Electrokinetically assisted oil-water phase separation in oily sludge with implementing novel controller system.

Author(s): Fellah Jahromi A, Elektorowicz M

J Hazard Mater. 2018 Sep 15;358:434-440 Authors: Fellah Jahromi A, Elektorowicz M

Article GUID: 30014933
Electrokinetic nondestructive in-situ technique for rehabilitation of liners damaged by fuels.

Author(s): Bani Baker M, Elektorowicz M, Hanna A

J Hazard Mater. 2018 Oct 05;359:510-515 Authors: Bani Baker M, Elektorowicz M, Hanna A

Article GUID: 30086521
Title:Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology.
Authors:Yuan J,  Elektorowicz M,  Chen Z,  Segun GA,  Vakili M,  Zhong L,  Wang B,  Zhu J,  Wu Y
Link:https://www.ncbi.nlm.nih.gov/pubmed/31542686?dopt=Abstract
DOI:10.1016/j.jmgm.2019.107450
Category:J Mol Graph Model
PMID:31542686
Dept Affiliation: ENCS
1 Green Intelligence Environmental School, Yangtze Normal University, China; CanmetENERGY Devon Research Centre, Natural Resources Canada, 1 Oil Patch Drive, Devon, Alberta, T9G 1A8, Canada; Department of Building, Civil, and Environmental Engineering, Concordia University, Montreal, Quebec, H3G1M8, Canada; University of Alberta, 9211-116, Street NW, T6G 1H9, Edmonton, Alberta, Canada. Electronic address: 20180014@yznu.cn.
2 Department of Building, Civil, and Environmental Engineering, Concordia University, Montreal, Quebec, H3G1M8, Canada.
3 Green Intelligence Environmental School, Yangtze Normal University, China.
4 University of Alberta, 9211-116, Street NW, T6G 1H9, Edmonton, Alberta, Canada.

Description:

Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology.

J Mol Graph Model. 2019 Sep 13;93:107450

Authors: Yuan J, Elektorowicz M, Chen Z, Segun GA, Vakili M, Zhong L, Wang B, Zhu J, Wu Y

Abstract

Molecular dynamics (MD) simulations were used to study the thermodynamic properties of asphalt binder components, namely asphaltene, and other solvents, such as pentane or toluene, before and after adding pentane or toluene. The two systems were compared by MD simulation under lots of molecules, temperature and pressure to predict their internal energy, structure, and density as a function of time or distance between molecules. Then the simulation results of the two systems were analyzed and compared to determine the influence of different solvents on asphaltene aggregation behavior. The results show that the asphaltenes with pentane or toluene in the two systems have different structure and dynamic characteristics and will produce different precipitation and aggregation characteristics. The aggregation behavior of asphaltene at water - oil interface with or without pentane or toluene was studied. The relationship between the molecular structure and the aggregation of asphaltene in different solvents was investigated.

PMID: 31542686 [PubMed - as supplied by publisher]