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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
Backbone Flexibility Influences Nucleotide Incorporation by Human Translesion DNA Polymerase η opposite Intrastrand Cross-Linked DNA.

Author(s): O'Flaherty DK, Guengerich FP, Egli M, Wilds CJ

Biochemistry. 2015 Dec 29;54(51):7449-56 Authors: O'Flaherty DK, Guengerich FP, Egli M, Wilds CJ

Article GUID: 26624500
Diagnostic accuracy of the Depression subscale of the Hospital Anxiety and Depression Scale (HADS-D) for detecting major depression: protocol for a systematic review and individual patient data meta-analyses.

Author(s): Thombs BD, Benedetti A, Kloda LA, Levis B, Azar M, Riehm KE, Saadat N, Cuijpers P, Gilbody S, Ioannidis JP, McMillan D, Patten SB, Shrier I,...

BMJ Open. 2016 Apr 13;6(4):e011913 Authors: Thombs BD, Benedetti A, Kloda LA, Levis B, Azar M, Riehm KE, Saadat N, Cuijpers P, Gilbody S, Ioannidis JP, McMillan D, Patten SB, Shrier I, Steele RJ, ...

Article GUID: 27075844
SnowyOwl: accurate prediction of fungal genes by using RNA-Seq and homology information to select among ab initio models.

Author(s): Reid I, O'Toole N, Zabaneh O, Nourzadeh R, Dahdouli M, Abdellateef M, Gordon PM, Soh J, Butler G, Sensen CW, Tsang A

BMC Bioinformatics. 2014 Jul 01;15:229 Authors: Reid I, O'Toole N, Zabaneh O, Nourzadeh R, Dahdouli M, Abdellateef M, Gordon PM, Soh J, Butler G, Sensen CW, Tsang A

Article GUID: 24980894
A Lithium-Sulfur Battery using a 2D Current Collector Architecture with a Large-Sized Sulfur Host Operated under High Areal Loading and Low E/S Ratio.

Author(s): Li M, Zhang Y, Bai Z, Liu WW, Liu T, Gim J, Jiang G, Yuan Y, Luo D, Feng K, Yassar RS, Wang X, Chen Z, Lu J

Adv Mater. 2018 Nov;30(46):e1804271 Authors: Li M, Zhang Y, Bai Z, Liu WW, Liu T, Gim J, Jiang G, Yuan Y, Luo D, Feng K, Yassar RS, Wang X, Chen Z, Lu J

Article GUID: 30368935
Lesion Orientation of O4-Alkylthymidine Influences Replication by Human DNA Polymerase η.

Author(s): O'Flaherty DK, Patra A, Su Y, Guengerich FP, Egli M, Wilds CJ

Chem Sci. 2016 Aug 01;7(8):4896-4904 Authors: O'Flaherty DK, Patra A, Su Y, Guengerich FP, Egli M, Wilds CJ

Article GUID: 27574558
O6-2'-Deoxyguanosine-butylene-O6-2'-deoxyguanosine DNA Interstrand Cross-Links Are Replication-Blocking and Mutagenic DNA Lesions.

Author(s): Xu W, Kool D, O'Flaherty DK, Keating AM, Sacre L, Egli M, Noronha A, Wilds CJ, Zhao L

Chem Res Toxicol. 2016 11 21;29(11):1872-1882 Authors: Xu W, Kool D, O'Flaherty DK, Keating AM, Sacre L, Egli M, Noronha A, Wilds CJ, Zhao L

Article GUID: 27768841
The Effect of Synbiotic Supplementation on Growth Parameters in Mild to Moderate FTT Children Aged 2-5 Years.

Author(s): Aflatoonian M, Taghavi Ardakani A, Modarresi SZ, Modaresi V, Karimi M, Ordooei M, Vakili M, Pakseresht B

Probiotics Antimicrob Proteins. 2019 Jan 09;: Authors: Aflatoonian M, Taghavi Ardakani A, Modarresi SZ, Modaresi V, Karimi M, Ordooei M, Vakili M, Pakseresht B

Article GUID: 30627885
Multimodal 18F-Fluciclovine PET/MRI and Ultrasound-Guided Neurosurgery of an Anaplastic Oligodendroglioma.

Author(s): Karlberg A, Berntsen EM, Johansen H, Myrthue M, Skjulsvik AJ, Reinertsen I, Esmaeili M, Dai HY, Xiao Y, Rivaz H, Borghammer P, Solheim O, Eikenes L

World Neurosurg. 2017 Dec;108:989.e1-989.e8 Authors: Karlberg A, Berntsen EM, Johansen H, Myrthue M, Skjulsvik AJ, Reinertsen I, Esmaeili M, Dai HY, Xiao Y, Rivaz H, Borghammer P, Solheim O, Eikenes L

Article GUID: 28844925
A comparison of muscle activation and knee mechanics during gait between patients with non-traumatic and post-traumatic knee osteoarthritis.

Author(s): Robbins SM, Morelli M, Martineau PA, St-Onge N, Boily M, Dimentberg R, Antoniou J

A comparison of muscle activation and knee mechanics during gait between patients with non-traumatic and post-traumatic knee osteoarthritis.
Osteoarthritis Cartilage. 2019 Mar 18;:
Authors: Robbins SM, Morelli M, Martineau PA, St-Onge N, Boily M, Di...

Article GUID: 30898621
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]