Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study

2005 ◽  
Vol 885 ◽  
Author(s):  
Vitor Coluci ◽  
Scheila F. Braga ◽  
Ray H. Baughman ◽  
Douglas S. Galvão
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Internal Cavity ◽  
Multiwalled Carbon ◽  
Graphene Layers ◽  
Hydrogen Molecules ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Uptake Mechanisms

ABSTRACTWe carried out molecular dynamics simulations with Tersoff-Brenner potentials in order to investigate the hydrogen uptake mechanisms and storage capacity of carbon nanoscrolls (CNSs). CNSs are jelly roll-like structures formed by wrapping graphene layers. Interlayer adsorption is an option for this material, which does not exist for single and multiwalled carbon nanotubes. We analyzed the processes of hydrogen physisorption and uptake mechanisms. We observed incorporation of hydrogen molecules in both external and internal scroll surfaces. Insertion in the internal cavity and between the scroll layers is responsible for 40% of the total hydrogen adsorption at 77 K.

Molecular Simulation Study on Catenation Effects on Hydrogen Uptake Capacity of MOFs

2006 ◽  
Vol 971 ◽  
Author(s):  
Dong Hyun Jung ◽  
Tae Bum Lee ◽  
Daejin Kim ◽  
Kangsung Park ◽  
Jaheon Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Adsorbed Hydrogen ◽  
Hydrogen Molecules ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Gcmc Simulations

ABSTRACTIn order to investigate the reason for the higher capacity of the interpenetrating isoreticular metal-organic frameworks (IRMOFs) at lower temperatures, we performed grand canonical Monte Carlo (GCMC) simulations and molecular dynamics simulations at 77 K for a set of the interpenetrating IRMOF-11 and the non-interpenetrating counterpart IRMOF-12. From the GCMC simulations, we found universal force field (UFF) is better for describing the hydrogen adsorption behavior than DREIDING force field. The results from the molecular dynamics simulations showed the density of adsorbed hydrogen molecules was increased in the various pores created by the catenation of IRMOF comparing to that of the pores in IRMOF-12. Moreover, the adsorbed hydrogen molecules in IRMOF-11 have the smaller diffusion coefficients. It means that their dynamic behavior is more restricted because of the complexity of the interpenetrating network of IRMOF-11. These results of molecular simulations show the small pores created by the catenation are important for the increase of hydrogen adsorption on IRMOF-11 at lower temperatures.

Transportation of Hydrogen Molecules Enabled by Tortional Buckling Instability of Carbon Nanoscrolls

2013 ◽  
Vol 1505 ◽  
Author(s):  
Yinjun Huang ◽  
Teng Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Application ◽  
High Efficacy ◽  
Torsional Buckling ◽  
Buckling Instability ◽  
Loading Rates ◽  
Hydrogen Molecules ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Shed Light

ABSTRACTUsing molecular dynamics simulations, we demonstrate a transportation mechanism of hydrogen molecules enabled by the torsional buckling instability of carbon nanoscrolls. The transportation mechanism is shown to be of high efficacy and robust over a range of loading rates. The findings shed light on potential application of carbon nanoscroll based hydrogen storage.

Wedge Radius Effects in Mechanical Exfoliation of HOPG: A Molecular Simulation Study

2014 ◽  
Author(s):  
B. Jayasena ◽  
S. Subbiah ◽  
C. D. Reddy
Keyword(s):  
Molecular Dynamics ◽  
Pyrolytic Graphite ◽  
Single Layer ◽  
Layered Material ◽  
Critical Depth ◽  
Graphene Layers ◽  
Highly Ordered Pyrolytic Graphite ◽  
Single Sheet ◽  
Dynamics Simulations ◽  
Atomically Flat

We study the effects of wedge bluntness in mechanically exfoliating graphene layers from highly ordered pyrolytic graphite (HOPG), a layered material. Molecular dynamics simulations show that the layer initiation modes strongly depend on the wedge radius. Force and specific energy signatures are also markedly affected by the radius. Cleaving with a larger wedge radius causes buckling ahead of the wedge; larger the radius more the buckling. A critical depth of insertion of 1.6 A° is seen necessary to cleave a single layer; this is also found to be independent of wedge radius. Hence, with accurate positioning on an atomically flat HOPG surface it is possible to mechanically cleave, using a wedge, a single sheet of graphene even with a blunt wedge.

Molecular Dynamics Simulations on Hydrogen Adsorption in Li Doped Single Walled Carbon Nanotube

2012 ◽  
Vol 550-553 ◽  
pp. 2712-2718
Author(s):  
Li Li Wang ◽  
Yong Jian Tang ◽  
Chao Yang Wang ◽  
Jian Bo Liu
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
First Principles ◽  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Density Analysis ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

scholarly journals Tunable Mechanical Behavior of Carbon Nanoscroll Crystals Under Uniaxial Lateral Compression

2013 ◽  
Vol 81 (2) ◽  
Author(s):  
Xinghua Shi ◽  
Qifang Yin ◽  
Nicola M. Pugno ◽  
Huajian Gao
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Artificial Muscles ◽  
Lateral Compression ◽  
Compression Behavior ◽  
Model Predictions ◽  
Absorbing Materials ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Energy Absorbing

A theoretical model is developed to investigate the mechanical behavior of closely packed carbon nanoscrolls (CNSs), the so-called CNS crystals, subjected to uniaxial lateral compression/decompression. Molecular dynamics simulations are performed to verify the model predictions. It is shown that the compression behavior of a CNS crystal can exhibit strong hysteresis that may be tuned by an applied electric field. The present study demonstrates the potential of CNSs for applications in energy-absorbing materials as well as nanodevices, such as artificial muscles, where reversible and controllable volumetric deformations are desired.

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

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