Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures

2020 ◽  
Vol 3 (3) ◽  
pp. 2687-2704 ◽  
Author(s):  
Thi D. Ta ◽  
Ha M. Le ◽  
A. Kiet Tieu ◽  
Hongtao Zhu ◽  
Huong T. T. Ta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Elevated Temperatures ◽  
Reactive Molecular Dynamics ◽  
Lubricant Films

scholarly journals Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions

2020 ◽  
Vol 22 (19) ◽  
pp. 10426-10430 ◽  
Author(s):  
Yunqi Shao ◽  
Matti Hellström ◽  
Are Yllö ◽  
Jonas Mindemark ◽  
Kersti Hermansson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Proton Transfer ◽  
Molecular Dynamics Simulations ◽  
Temperature Effects ◽  
Elevated Temperatures ◽  
Electrolyte Solutions ◽  
Alkaline Electrolyte ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

Reactive molecular dynamics simulations show how ion-paring, cross-correlated ion motions and proton transfer contribute to the ionic conductivity in concentrated NaOH solutions at elevated temperatures.

scholarly journals Reactive Molecular Dynamics Study of the Thermal Decomposition of Phenolic Resins

2019 ◽  
Vol 3 (2) ◽  
pp. 32 ◽  
Author(s):  
Marcus Purse ◽  
Grace Edmund ◽  
Stephen Hall ◽  
Brendan Howlin ◽  
Ian Hamerton ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Force Field ◽  
Elevated Temperatures ◽  
Phenol Formaldehyde ◽  
Phenolic Resins ◽  
Reactive Molecular Dynamics ◽  
Atomistic Models ◽  
Suitable Combination ◽  
Experimental Values

The thermal decomposition of polyphenolic resins was studied by reactive molecular dynamics (RMD) simulation at elevated temperatures. Atomistic models of the polyphenolic resins to be used in the RMD were constructed using an automatic method which calls routines from the software package Materials Studio. In order to validate the models, simulated densities and heat capacities were compared with experimental values. The most suitable combination of force field and thermostat for this system was the Forcite force field with the Nosé–Hoover thermostat, which gave values of heat capacity closest to those of the experimental values. Simulated densities approached a final density of 1.05–1.08 g/cm3 which compared favorably with the experimental values of 1.16–1.21 g/cm3 for phenol-formaldehyde resins. The RMD calculations were run using LAMMPS software at temperatures of 1250 K and 3000 K using the ReaxFF force field and employing an in-house routine for removal of products of condensation. The species produced during RMD correlated with those found experimentally for polyphenolic systems and rearrangements to form cyclopropane moieties were observed. At the end of the RMD simulations a glassy carbon char resulted.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

scholarly journals A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

2021 ◽  
Author(s):  
Marcelo Lopes Pereira Junior ◽  
Wiliam Ferreira da Cunha ◽  
Douglas Soares Galvão ◽  
Luiz Antonio Ribeiro Junior
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Chemical Vapor Deposition ◽  
Amorphous Carbon ◽  
Vapor Deposition ◽  
Chemical Vapor ◽  
Free Standing ◽  
Reactive Molecular Dynamics

Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC).

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