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.

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 Mass Transportation Via Carbon Nanoscrolls

2013 ◽  
Vol 80 (4) ◽  
Author(s):  
Yinjun Huang ◽  
Teng Li
Keyword(s):  
Molecular Mass ◽  
High Capacity ◽  
Nonbonded Interactions ◽  
Buckling Instability ◽  
Hydrogen Molecules ◽  
Radial Shrinkage ◽  
Potential Applications ◽  
Carbon Nanoscrolls ◽  
Promising Application ◽  
Dynamics Simulations

The open topology of a carbon nanoscroll (CNS) inspires potential applications such as high capacity hydrogen storage. Enthusiasm for this promising application aside, one crucial problem that remains largely unexplored is how to shuttle the hydrogen molecules adsorbed inside CNSs. Using molecular dynamics simulations, we demonstrate two effective transportation mechanisms of hydrogen molecules enabled by the torsional buckling instability of a CNS and the surface energy induced radial shrinkage of a CNS. As these two mechanisms essentially rely on the nonbonded interactions between the hydrogen molecules and the CNS, it is expected that similar mechanisms could be applicable to the transportation of molecular mass of other types, such as water molecules, deoxyribonucleic acids (DNAs), fullerenes, and nanoparticles.

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

scholarly journals Self-assembly and adsorption of cetyltrimethylammonium bromide and didodecyldimethylammonium bromide surfactants at the mica–water interface

Soft Matter ◽  
2019 ◽  
Vol 15 (41) ◽  
pp. 8402-8411 ◽  
Author(s):  
Georgia Tsagkaropoulou ◽  
Finian J. Allen ◽  
Stuart M. Clarke ◽  
Philip J. Camp
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Cetyltrimethylammonium Bromide ◽  
Ionic Surfactants ◽  
Water Interface ◽  
Didodecyldimethylammonium Bromide ◽  
Dynamics Simulations ◽  
Shed Light

Molecular-dynamics simulations are used to explore bilayers formed by simple ionic surfactants at the mica–water interface, and to shed light on experimental observations.

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.

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.

scholarly journals Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Xiaoming Du
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Hydrogen Diffusion ◽  
Mean Free Path ◽  
The Self ◽  
Dynamics Simulation ◽  
Pulse Field ◽  
Self Diffusion ◽  
Hydrogen Molecules ◽  
Dynamics Simulations

The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61 × 10−9 m2·s−1to 3.66 × 10−8 m2·s−1which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS) and pulse field gradients nuclear magnetic resonance (PFG NMR) measurements. The self-diffusion coefficients decrease with increasing pressure due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increase with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent.

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