Molecular Dynamics Study on Relaxation Characteristics of Graphene Nanoribbons at Room Temperature

2012 ◽  
Vol 4 (12) ◽  
pp. 1188-1193 ◽  
Author(s):  
Weidong Wang ◽  
Chenglong Yi ◽  
Xiang Ji ◽  
Xiangyu Niu
Keyword(s):  
Molecular Dynamics ◽  
Room Temperature ◽  
Graphene Nanoribbons ◽  
Relaxation Characteristics

Thermal conductivity of sawtooth-like graphene nanoribbons: A molecular dynamics study

2012 ◽  
Vol 112 (12) ◽  
pp. 123508 ◽  
Author(s):  
Hui-Sheng Zhang ◽  
Zhi-Xin Guo ◽  
Xin-Gao Gong ◽  
Jue-Xian Cao
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Graphene Nanoribbons

Structural stabilities and transformations in cationized asparagine at finite temperatures: An ab initio molecular dynamics study

2014 ◽  
Vol 13 (04) ◽  
pp. 1450024
Author(s):  
Shoutian Sun ◽  
Jianwen Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Transformation ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
And Shifts ◽  
Torsional Angles

The cationic complexes of Asparagine (Asn), M +( Asn ), with M + = Li +, Na +, K +, Cs +, and H +, are models for studying the interaction between cations and Asn. Ab initio molecular dynamics (AIMD) method is employed to simulate their behavior at finite temperatures. Structural transformation between conformers is observed, which becomes progressively easier as the cation varies from Li +, to Na +, K +, Cs +, and H +. The fluctuation of the M +– N and M +– O distances and rotation of torsional angles are significant even at room temperature for K +, Cs + and H +. Vibrational profiles based on AIMD trajectories provide insights into the broadening and shifts in relative intensities observed in the vibrational spectra measured by infrared multi-photon dissociation (IRMPD) experiments.

scholarly journals Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study

AIP Advances ◽  
2017 ◽  
Vol 7 (1) ◽  
pp. 015112 ◽  
Author(s):  
Maliha Noshin ◽  
Asir Intisar Khan ◽  
Ishtiaque Ahmed Navid ◽  
H. M. Ahsan Uddin ◽  
Samia Subrina
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Graphene Nanoribbons ◽  
Dynamics Simulation

Observation of Room-Temperature Photoluminescence Blinking in Armchair-Edge Graphene Nanoribbons

Nano Letters ◽  
2018 ◽  
Vol 18 (11) ◽  
pp. 7038-7044 ◽  
Author(s):  
Markus Pfeiffer ◽  
Boris V. Senkovskiy ◽  
Danny Haberer ◽  
Felix R. Fischer ◽  
Fan Yang ◽  
...  
Keyword(s):  
Room Temperature ◽  
Graphene Nanoribbons ◽  
Room Temperature Photoluminescence
Sign in / Sign up

Export Citation Format

Share Document