Molecular Dynamics of the Assembly Modes of the Oligothiophene Polymers with Different Chain Lengths

2017 ◽  
Vol 727 ◽  
pp. 476-481 ◽  
Author(s):  
Li Lin Zhu ◽  
Bing Zhang ◽  
Kai Xuan Zhou ◽  
Jian Xi Yao ◽  
Song Yuan Dai
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Molecular Dynamics Simulation ◽  
Crystal Structures ◽  
Theoretical Foundation ◽  
Dynamics Simulation ◽  
High Charge ◽  
Hole Transporting ◽  
Chain Lengths ◽  
Hole Transporting Materials

The spatial packing modes of organic hole transporting materials exert a significant effect on the charge mobility. However it is difficult to reasonably design the materials with high-charge transfer performances due to the limits of the data regarding crystal structures. In this work, molecular dynamics simulation was used to find the new spatial packing ways of organic photoelectric materials containing oligothiophene based on randomly distributed initial structures. This work lays a theoretical foundation for designing favorable organic carrier transporting materials.

Molecular Dynamics Simulation on Charge Transfer Relaxation between Myoglobin and Water

2007 ◽  
Vol 24 (12) ◽  
pp. 3489-3491
Author(s):  
Cheng Wei ◽  
Zhang Feng-Shou ◽  
Zhang Bo-Yang ◽  
Zhou Hong-Yu
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

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.

Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(η5-C5H4CH3)2and Fe[(η5-(C5H5)(η5-C5H4CHO)]

2008 ◽  
Vol 112 (13) ◽  
pp. 2977-2987 ◽  
Author(s):  
Cláudio M. Lousada ◽  
Susana S. Pinto ◽  
José N. Canongia Lopes ◽  
M. Fátima Minas da Piedade ◽  
Hermínio P. Diogo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Crystal Structures ◽  
Simulation Study ◽  
Dynamics Simulation
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