The role of electric field on decomposition of CL ‐20/ HMX cocrystal: A reactive molecular dynamics study

2021 ◽  
Author(s):  
Jidong Zhang ◽  
Wei Guo
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
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...

Influence of an external electric field on the deprotonation reactions of an Fe3+-solvated molecule: a reactive molecular dynamics study

2020 ◽  
Vol 22 (11) ◽  
pp. 6291-6299 ◽  
Author(s):  
Qiaofeng Gao ◽  
Yong Han ◽  
Pengyuan Liang ◽  
Jie Meng
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
External Electric Field ◽  
Md Simulations ◽  
Reactive Molecular Dynamics

An EEF can promote deprotonation reactions of Fe3+ using associated methods of MD simulations and experiments.

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.

scholarly journals The transport of a charged peptide through carbon nanotubes under an external electric field: a molecular dynamics simulation

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23589-23596
Author(s):  
Wen Li ◽  
Shun Cheng ◽  
Bin Wang ◽  
Zheng Mao ◽  
Jianhua Zhang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Electric Field ◽  
External Electric Field ◽  
Dynamics Simulation

The role of electric field and types of carbon nanotube influencing the delivery process of peptide through CNTs were studied via all-atom molecular dynamics simulation.

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