PERFORM Publications

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Title		Authors	PubMed ID
1	Laboratory-scale simulation study on the bioremediation of marine oil pollution by phosphate-solubilizing bacteria Bacillus subtilis PSB-1	Du Z; Li Z; Chen X; Liu M; Feng L; Li Q; Chen Z; Chen Q;	41707285 ENCS
2	Assessment of risk for aromatic hydrocarbons resulting from subsea Blowouts: A case study in eastern Canada	Yang Z; Chen Z; Xin Q; Lee K;	39571296 ENCS
3	In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin	Fatoki TH; Balogun TC; Ojewuyi AE; Omole AC; Olukayode OV; Adewumi AP; Umesi AJ; Ijeoma NP; Apooyin AE; Chinedu CP; Idowu IE; Isah MJ;	39439008 CHEMBIOCHEM
4	What can optimized cost distances based on genetic distances offer? A simulation study on the use and misuse of ResistanceGA	Daniel A; Savary P; Foltête JC; Vuidel G; Faivre B; Garnier S; Khimoun A;	39417711 BIOLOGY
5	Numerical Simulation of the Effect of Particle and Substrate Preheating on Porosity Level and Residual Stress of As-sprayed Ti6Al4V Components	Khamsepour P; Moreau C; Dolatabadi A;	38624932 ENCS
6	In Silico Study of the Early Stages of Aggregation of β-Sheet Forming Antimicrobial Peptide GL13K	Hamidabad MN; Watson NA; Wright LN; Mansbach RA;	38572930 PHYSICS
7	Insights into dietary phytochemicals targeting Parkinson's disease key genes and pathways: A network pharmacology approach	Sasikumar DSN; Thiruselvam P; Sundararajan V; Ravindran R; Gunasekaran S; Madathil D; Kaliamurthi S; Peslherbe GH; Selvaraj G; Sudhakaran SL;	38460310 CHEMBIOCHEM
8	Design Optimization of a Hybrid-Driven Soft Surgical Robot with Biomimetic Constraints	Roshanfar M; Dargahi J; Hooshiar A;	38275456 ENCS
9	Proteomics-based vaccine targets annotation and design of subunit and mRNA-based vaccines for Monkeypox virus (MPXV) against the recent outbreak	Jin Y; Fayyaz A; Liaqat A; Khan A; Alshammari A; Wang Y; Gu RX; Wei DQ;	37116237 CONCORDIA
10	Evaluating Emotional Outcomes of Medical Students in Pediatric Emergency Medicine Telesimulation	Nomura O; Sunohara M; Watanabe I; Itoh T;	36670719 PSYCHOLOGY
11	Energy, economic, and environmental impacts of enhanced ventilation strategies on railway coaches to reduce Covid-19 contagion risks	Barone G; Buonomano A; Forzano C; Giuzio GF; Palombo A;	35754761 ENCS
12	Teaching Culturally Safe Care in Simulated Cultural Communication Scenarios During the COVID-19 Pandemic: Virtual Visits with Indigenous Animators	Maar M; McGregor L; Desjardins D; Delaney KZ; Bessette N; Reade M;	35392591 HKAP
13	A Proposed Multi-Criteria Optimization Approach to Enhance Clinical Outcomes Evaluation for Diabetes Care: A Commentary	Wan TTH; Matthews S; Luh H; Zeng Y; Wang Z; Yang L;	35372638 ENCS
14	Insights from a dyslexia simulation font: Can we simulate reading struggles of individuals with dyslexia?	Stark Z; Franzen L; Johnson AP;	34854169 PSYCHOLOGY
15	A Simulation Toolkit for Testing the Sensitivity and Accuracy of Corticometry Pipelines	OmidYeganeh M; Khalili-Mahani N; Bermudez P; Ross A; Lepage C; Vincent RD; Jeon S; Lewis LB; Das S; Zijdenbos AP; Rioux P; Adalat R; Van Eede MC; Evans AC;	34381348 PERFORM
16	Mitigating COVID-19 infection disease transmission in indoor environment using physical barriers	Ren C; Xi C; Wang J; Feng Z; Nasiri F; Cao SJ; Haghighat F;	34306996 ENCS
17	Numerical assessment of directional energy performance for 3D printed midsole structures	Sultana A; Kwok TH; Hsu CC; Ng HD;	34198446 ENCS
18	Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19	Kaliamurthi S; Selvaraj G; Selvaraj C; Singh SK; Wei DQ; Peslherbe GH;	34209188 CHEMBIOCHEM
19	Exploring the Role of Glycans in the Interaction of SARS-CoV-2 RBD and Human Receptor ACE2	Nguyen K; Chakraborty S; Mansbach RA; Korber B; Gnanakaran S;	34067878 PHYSICS
20	Multimodal 3D ultrasound and CT in image-guided spinal surgery: public database and new registration algorithms	Masoumi N; Belasso CJ; Ahmad MO; Benali H; Xiao Y; Rivaz H;	33683544 PERFORM
21	Using Models to (Re-)Design Synthetic Circuits.	McCallum G, Potvin-Trottier L	33405217 BIOLOGY
22	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
23	Simulations and error analysis of the CNC milling of a face gear tooth with given tool paths.	Yi H, Zhou Y, Tang J, Chen ZC	31297425 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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