Keyword search (4,164 papers available)

"Yuan J" Authored Publications:

Title Authors PubMed ID
1 Environmental Multimedia Modeling System (EMMS) for Health Risk Assessment: Key Influencing Factors and Uncertainties Researches. Yuan J, Chen Z, Ding S, Zhang Q, Jia Y 33410257
ENCS
2 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
3 Extended environmental multimedia modeling system assessing the risk carried by pollutants in interacted air-unsaturated-groundwater zones. Yuan J, Elektorowicz M 31376662
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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