PERFORM Publications

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Title		Authors	PubMed ID
1	Synthesis and Characterization of CNC/CNF/rGO Composite Films for Advanced Functional Applications	Ramezani G; Stiharu I; van de Ven TGM; Ramezani H; Nerguizian V;	41900273 ENCS
2	Syngap1 regulates the synaptic drive and membrane excitability of Parvalbumin-positive interneurons in mouse auditory cortex	Francavilla R; Chattopadhyaya B; Damo Kamda JL; Jadhav V; Kourrich S; Michaud JL; Di Cristo G;	40810392 CSBN
3	Strategies to Reduce Uncertainties from the Best Available Physicochemical Parameters Used for Modeling Novel Organophosphate Esters across Multimedia Environments	Xing C; Ge J; Chen R; Li S; Wang C; Zhang X; Geng Y; Jones KC; Zhu Y;	40105294 CHEMBIOCHEM
4	Long-lasting antimicrobial effect of multipurpose ZnO nanoparticle-loaded dental resins enhanced by blue light photodynamic therapy	Leite ML; Comeau P; Zaghwan A; Shen Y; Manso AP;	39765362 ENCS
5	Examining Dimensionality and Item-Quality of the Eating Disorder Examination Questionnaire in Individuals With Eating Disorders Using Item Response Theory Analysis	Dufour R; Steiger H; Booij L;	39548958 PSYCHOLOGY
6	Overlooked Role of Bulk Nanobubbles in the Alteration and Motion of Microplastics in the Ocean Environment	Wang Z; An C; Lee K; Feng Q;	37477614 ENCS
7	Impact Behaviour of Steel-Fibre-Reinforced Alkali-Activated Slag Concrete Exposed to Elevated Temperatures	Abubakr A; Soliman A;	37297228 ENCS
8	Artificial aging induced changes in biochar,s properties and Cd2+ adsorption behaviors	Wang Z; Bian Y; Xu Y; Zheng C; Jiang Q; An C;	36251198 ENCS
9	Cancer-Nano-Interaction: From Cellular Uptake to Mechanobiological Responses	Sohrabi Kashani A; Packirisamy M;	34502495 ENCS
10	Elucidating the mechanism of dual-fluorescence in carbon dots	Macairan JR; de Medeiros TV; Gazzetto M; Yarur Villanueva F; Cannizzo A; Naccache R;	34388574 CNSR
11	Mechanisms that Link Chronological Aging to Cellular Quiescence in Budding Yeast.	Mohammad K, Baratang Junio JA, Tafakori T, Orfanos E, Titorenko VI	32630624 BIOLOGY
12	Distributed vibration isolation and manual dexterity of anti-vibration gloves: Is there a correlation?	Yao Y, Rakheja S, Marcotte P	32250726 CONCORDIA
13	Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology.	Yuan J, Elektorowicz M, Chen Z, Segun GA, Vakili M, Zhong L, Wang B, Zhu J, Wu Y	31542686 ENCS
14	Glass ionomer cements with enhanced mechanical and remineralizing properties containing 45S5 bioglass-ceramic particles.	Zandi Karimi A, Rezabeigi E, Drew RAL	31174045 ENCS

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
Publication:	Journal of molecular graphics & modelling
Keywords:	Asphaltene'; s aggregation; Dynamics properties; Molecular dynamic (MD) simulation; Water-oil interfaces;
PMID:	31542686	Category:	J Mol Graph Model	Date Added:	2019-09-23
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]

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