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

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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Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

The Journal of Physical Chemistry C ◽

10.1021/jp300221j ◽

2012 ◽

Vol 116 (12) ◽

pp. 7029-7039 ◽

Cited By ~ 23

Author(s):

Chen Bai ◽

Lianchi Liu ◽

Huai Sun

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Methanol To Olefin ◽

Reaxff Force Field ◽

Dynamics Simulations

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ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c06939 ◽

2021 ◽

Author(s):

Vjeran Gomzi ◽

Iva Movre Šapić ◽

Andrej Vidak

Keyword(s):

Force Field ◽

Ni Catalysts ◽

Field Development ◽

Force Field Development ◽

Reaxff Force Field

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

Royal Society Open Science ◽

10.1098/rsos.181189 ◽

2019 ◽

Vol 6 (1) ◽

pp. 181189 ◽

Cited By ~ 1

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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