Application of molecular dynamics simulation to improve the theoretical prediction for collisional cross section of aromatic compounds with long alkyl chains in crude oils

2019 ◽  
Vol 33 (7) ◽  
pp. 650-656 ◽  
Author(s):  
Dongwan Lim ◽  
Yunjae Park ◽  
Rakwoo Chang ◽  
Arif Ahmed ◽  
Sunghwan Kim
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Theoretical Prediction ◽  
Cross Section ◽  
Aromatic Compounds ◽  
Dynamics Simulation ◽  
Crude Oils ◽  
Alkyl Chains ◽  
Collisional Cross Section

scholarly journals Quantitative prediction of the position and orientation for an octahedral nanoparticle at liquid/liquid interfaces

Nanoscale ◽  
2017 ◽  
Vol 9 (31) ◽  
pp. 11239-11248 ◽  
Author(s):  
Wenxiong Shi ◽  
Yih Hong Lee ◽  
Xing Yi Ling ◽  
Shuzhou Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Theoretical Prediction ◽  
Dynamics Simulation ◽  
Quantitative Prediction ◽  
Water Interface ◽  
Liquid Interfaces ◽  
Simulation Results ◽  
Position And Orientation

The agreement of molecular dynamics simulation results and our theoretical prediction of Ag octahedral nanoparticles at a hexane/water interface.

Kinetic studies on the self-aggregation of a non ionic porphyrin in the presence and absence of ionic liquid by molecular dynamics simulation

2012 ◽  
Vol 16 (10) ◽  
pp. 1082-1093 ◽  
Author(s):  
Maryam Ghadamghahi ◽  
Davood Ajloo ◽  
Mahmood Moalem
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Kinetic Studies ◽  
Dynamics Simulation ◽  
Alkyl Chains ◽  
Porphyrin Derivative ◽  
Chain Lengths ◽  
Kinetics Of ◽  
Self Aggregation

Aggregation kinetics of a porphyrin derivative in the absence and presence of different concentrations, below and above the critical micelle concentration (CMC) of three ionic liquids (ILs); 1-octyl-3-methylimidazolium, 1-dodecyl-3- methyl imidazolium and 1-octadecyl-3-methylimidazolium chloride was studied using molecular dynamics simulation. Effect of IL, with different chain lengths on the aggregation of a porphyrin derivative, 5,10,15,20-tetrakis(2,5-dihydroxyphenyl)porphyrin, was investigated. The low amount of each ionic liquid (below CMC) observed to favors the formation of aggregates; further increasing ionic liquid concentration leads to the destabilization of aggregates. The compared calculated rate constants also support these results. Aggregation of imidazolium ILs proved to take place with longer alkyl chains that favors aggregation.

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