Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C3O2) under extreme conditions—A ReaxFF study

2018 ◽  
Vol 149 (11) ◽  
pp. 114301 ◽  
Author(s):  
X. Bidault ◽  
N. Pineau
Keyword(s):  
Extreme Conditions ◽  
Carbon Suboxide ◽  
Dynamic Formation

38. The Attenuation of Hearing Protectors in Extreme Conditions

2002 ◽  
Author(s):  
E. Toppila ◽  
J. Starck ◽  
I. Pyykkö
Keyword(s):  
Extreme Conditions ◽  
Hearing Protectors

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

2019 ◽  
Author(s):  
Rebecca Lindsey ◽  
Nir Goldman ◽  
Laurence E. Fried ◽  
Sorin Bastea
Keyword(s):  
Carbon Monoxide ◽  
Molecular System ◽  
Interaction Model ◽  
System Size ◽  
Single Atom ◽  
Reactive System ◽  
Extreme Conditions ◽  
Ambient Conditions ◽  
Molecular Systems ◽  
Three Body

<p>The interatomic Chebyshev Interaction Model for Efficient Simulation (ChIMES) is based on linear combinations of Chebyshev polynomials describing explicit two- and three-body interactions. Recently, the ChIMES model has been developed and applied to a molten metallic system of a single atom type (carbon), as well as a non-reactive molecular system of two atom types at ambient conditions (water). Here, we continue application of ChIMES to increasingly complex problems through extension to a reactive system. Specifically, we develop a ChIMES model for carbon monoxide under extreme conditions, with built-in transferability to nearby state points. We demonstrate that the resulting model recovers much of the accuracy of DFT while exhibiting a 10<sup>4</sup>increase in efficiency, linear system size scalability and the ability to overcome the significant system size effects exhibited by DFT.</p>

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