Role of dynamical compressive and shear loading on hotspot criticality in RDX via reactive molecular dynamics

2020 ◽  
Vol 128 (6) ◽  
pp. 065101
Author(s):  
Md Mahbubul Islam ◽  
Alejandro Strachan
Keyword(s):  
Molecular Dynamics ◽  
Shear Loading ◽  
Reactive Molecular Dynamics

Elucidating Microscopic Events Driven by GTP Hydrolysis Reaction in Ras-GAP System with Semi-reactive Molecular Dynamics Simulation: Alternative Role of Phosphate Binding Loop as Mechanical Energy Storage

2021 ◽  
Author(s):  
Ikuo Kurisaki ◽  
Shigenori Tanaka
Keyword(s):  
Molecular Dynamics ◽  
Energy Storage ◽  
Molecular Dynamics Simulation ◽  
Mechanical Energy ◽  
Dynamics Simulation ◽  
Phosphate Binding ◽  
Gtp Hydrolysis ◽  
Reactive Molecular Dynamics ◽  
Binding Loop

ATPase and GTPase have been widely found as chemical energy-mechanical work transducers, whereas the physicochemical mechanisms are not satisfactorily understood. We addressed the problem by examining John Ross’ conjecture that...

A Fully Atomistic Reactive Molecular Dynamics Study on the Formation of Graphane from Graphene Hydrogenated Membranes

2011 ◽  
Vol 1284 ◽  
Author(s):  
Pedro A. S. Autreto ◽  
Marcelo Z. Flores ◽  
Sergio B. Legoas ◽  
Ricardo P. B. Santos ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Lattice Parameter ◽  
Plasma Exposure ◽  
Experimental Realization ◽  
Reactive Molecular Dynamics ◽  
Distribution Of Values ◽  
Carbon Carbon Bonds ◽  
Dynamics Simulations ◽  
Graphene Membranes

ABSTRACTRecently, Elias et al. (Science 323, 610 (2009).) reported the experimental realization of the formation of graphane from hydrogenation of graphene membranes under cold plasma exposure. In graphane, the carbon-carbon bonds are in sp3 configuration, as opposed to the sp2 hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated, using reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and down alternating pattern) in graphane-like structures. Our results show that a significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations. This might explain the significant broad distribution of values of lattice parameter experimentally observed. For comparison purposes we have also analyzed fluorinated graphane-like structures. Our results show that similarly to H, F atoms also create significant uncorrelated frustrated domains on graphene membranes.

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