Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

2014 ◽  
Vol 16 (42) ◽  
pp. 23118-23133 ◽  
Author(s):  
Donato Fantauzzi ◽  
Jochen Bandlow ◽  
Lehel Sabo ◽  
Jonathan E. Mueller ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Force Field ◽  
Oxygen Diffusion ◽  
Oxide Formation ◽  
Reaxff Force Field

A ReaxFF force field description of Pt–O systems has been developed, validated and applied to oxygen diffusion on Pt(111).

A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire

2021 ◽  
Author(s):  
Nadire Nayir ◽  
Yun Kyung Shin ◽  
Yuanxi Wang ◽  
Mert Y. Sengul ◽  
Danielle Reifsnyder Hickey ◽  
...  
Keyword(s):  
Force Field ◽  
Reaxff Force Field

Using C-DFT to Develop an e-ReaxFF Force Field for Acetophenone Radical Anion

2021 ◽  
Author(s):  
Katheryn Anne Penrod ◽  
Maximiliano Aldo Burgess ◽  
Dooman Akbarian ◽  
Ismaila Dabo ◽  
William Henry Hunter Woodward ◽  
...  
Keyword(s):  
Force Field ◽  
Radical Anion ◽  
Reaxff Force Field

Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

2017 ◽  
Vol 122 (2) ◽  
pp. 888-896 ◽  
Author(s):  
Jejoon Yeon ◽  
Heather L. Adams ◽  
Chad E. Junkermeier ◽  
Adri C. T. van Duin ◽  
Wilfred T. Tysoe ◽  
...  
Keyword(s):  
Force Field ◽  
Md Simulations ◽  
Reaxff Force Field

scholarly journals Benchmark of ReaxFF force field for subcritical and supercritical water

2018 ◽  
Vol 148 (23) ◽  
pp. 234503 ◽  
Author(s):  
Hegoi Manzano ◽  
Weiwei Zhang ◽  
Muralikrishna Raju ◽  
Jorge S. Dolado ◽  
Iñigo López-Arbeloa ◽  
...  
Keyword(s):  
Force Field ◽  
Supercritical Water ◽  
Reaxff Force Field

ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

2015 ◽  
Vol 119 (24) ◽  
pp. 13598-13609 ◽  
Author(s):  
Peter Broqvist ◽  
Jolla Kullgren ◽  
Matthew J. Wolf ◽  
Adri C. T. van Duin ◽  
Kersti Hermansson
Keyword(s):  
Force Field ◽  
Reaxff Force Field

A ReaxFF force field for sodium intrusion in graphitic cathodes

2016 ◽  
Vol 18 (46) ◽  
pp. 31431-31440 ◽  
Author(s):  
Eirik Hjertenæs ◽  
Anh Quynh Nguyen ◽  
Henrik Koch
Keyword(s):  
Force Field ◽  
Graphitic Carbon ◽  
Reaxff Force Field

A ReaxFF force field for sodium intrusion in graphitic carbon.

Atomistic Modeling of Elasticity and Fracture of a (10,10) Single Wall Carbon Nanotube

2006 ◽  
Vol 924 ◽  
Author(s):  
Ryan King ◽  
Markus J Buehler
Keyword(s):  
Carbon Nanotube ◽  
Force Field ◽  
Tensile Deformation ◽  
Maximum Tensile Stress ◽  
Fracture Mechanisms ◽  
Micro Cracks ◽  
Strain Relationship ◽  
Reaxff Reactive Force Field ◽  
Reaxff Force Field ◽  
Experimental Values

ABSTRACTWe use the ReaxFF reactive force field to model extreme tensile deformation of a (10,10) armchair carbon nanotube. The ReaxFF force field has been developed based on DFT quantum mechanical calculations without any empirical parameters (Duin et al., 2001). We report an analysis of the stress-strain relationship for the elastic and plastic regime, including a description of the microscopic fracture mechanisms. We find Young's modulus to be around 1 TPa, close to experimental values. Our modeling yields a fracture tensile strain of approximately 30%, with a maximum tensile stress of approximately 300 GPa. Fracture of the CNT originates from formation of 5-7 Stone-Wales-like defects, leading to formation of micro-cracks.

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