Verification of DFT-predicted hydrogen storage capacity of VC3H3 complex using molecular dynamics simulations

2011 ◽  
Vol 33 (2) ◽  
pp. 170-174 ◽  
Author(s):  
Nitin Wadnerkar ◽  
Vijayanand Kalamse ◽  
Shyi-Long Lee ◽  
Ajay Chaudhari
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Dynamics Simulations

scholarly journals Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 699 ◽  
Author(s):  
Ma ◽  
Zhong ◽  
Liu ◽  
Zhong ◽  
Yan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Storage Capacity ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Capacity ◽  
Large Cage ◽  
Dynamics Simulations

Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.

Sparse fulleryne structures enhance potential hydrogen storage and mobility

2017 ◽  
Vol 5 (40) ◽  
pp. 21223-21233 ◽  
Author(s):  
Colin Hug ◽  
Steven W. Cranford
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Carbon Based

We propose a novel fullerene-like molecule—a so-called fulleryne—to increase potential hydrogen storage capacity of carbon-based systems, assessed via full atomistic molecular dynamics.

scholarly journals Novel Nanoscroll Structures from Carbon Nitride Layers

2015 ◽  
Vol 1726 ◽  
Author(s):  
Eric Perim ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Carbon Nitride ◽  
Two Dimensional ◽  
Hard Materials ◽  
Dynamics Simulations ◽  
Nitride Layers

ABSTRACTNanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.

Superionicity in the hydrogen storage materialLi2NH: Molecular dynamics simulations

2009 ◽  
Vol 79 (17) ◽  
Author(s):  
C. Moysés Araújo ◽  
Andreas Blomqvist ◽  
Ralph H. Scheicher ◽  
Ping Chen ◽  
Rajeev Ahuja
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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