The mechanism of hydrogen-accelerated melting of polycrystalline copper

2021 ◽  
Vol 23 (6) ◽  
pp. 3942-3948
Author(s):  
Haishen Huang ◽  
Liqiang Ai ◽  
Min Chen ◽  
Yongjun Lü
Keyword(s):  
Force Field ◽  
Polycrystalline Copper ◽  
Reaxff Force Field

The mechanism of hydrogen-accelerated melting of polycrystalline copper is first revealed using the newly developed Cu/H ReaxFF force field.

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.

scholarly journals Adsorption of ethanol molecules on the Al (1 1 1) surface: a molecular dynamic study

2019 ◽  
Vol 6 (1) ◽  
pp. 181189 ◽  
Author(s):  
Pingan Liu ◽  
Junpeng Liu ◽  
Mengjun Wang
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Single Molecule ◽  
Adsorption Process ◽  
Hydroxyl Group ◽  
Hydroxyl Groups ◽  
Dynamic Simulations ◽  
Adsorption Processes ◽  
Different Temperatures ◽  
Reaxff Force Field

The adsorption process of ethanol molecules on Al slabs was investigated by molecular dynamic simulations with a ReaxFF force field. The force field used in this paper has been validated by comparing adsorption energy results with quantum mechanical (QM) calculations. All simulations were performed under the canonical (NVT) ensemble. The single-molecule adsorption simulation shows that the hydroxyl group plays a more important role in the whole progress than the ethyl group. Besides, decomposition of hydroxyl groups was also observed during multimolecule adsorption processes. Simulations of adsorption processes of Al slab by ethanol molecules at different temperatures and pressures (controlled by the number of ethanol molecules) was also performed. System energy and radial distribution function (RDF) plots were invoked to describe adsorption processes and centro-symmetry parameter (CSP) analysis was adopted to study the surface properties with coating layers. Our results indicate that the whole adsorption process can be divided into two periods and the greater the pressure, the more ethanol molecules diffuse into the Al slab. How raising the temperature helps the adsorption processes is related to the initial number of molecules. The crystal structure of the Al surface will become amorphous under the constant impact of ethanol molecules.

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