scholarly journals Salt concentration dependence of the mechanical properties of LiPF6 /poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study

2018 ◽  
Vol 56 (9) ◽  
pp. 718-730 ◽  
Author(s):  
Osvalds Verners ◽  
Alexey V. Lyulin ◽  
Angelo Simone
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Propylene Glycol ◽  
Concentration Dependence ◽  
Salt Concentration ◽  
Graphitic Carbon ◽  
Reactive Molecular Dynamics ◽  
Poly Propylene

Molecular dynamics of poly(propylene) glycol in nanometer confinements

2000 ◽  
Vol 10 (PR7) ◽  
pp. Pr7-271-Pr7-274 ◽  
Author(s):  
A. Schönhals ◽  
H. Goering ◽  
K.-W. Brzezinka ◽  
Ch. Schick
Keyword(s):  
Molecular Dynamics ◽  
Propylene Glycol ◽  
Poly Propylene

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).

scholarly journals Mechanical Properties of Protomene: A Molecular Dynamics Investigation

MRS Advances ◽  
2019 ◽  
Vol 4 (3-4) ◽  
pp. 191-196 ◽  
Author(s):  
Eliezer F. Oliveira ◽  
Pedro A. S. Autreto ◽  
Cristiano F. Woellner ◽  
Douglas S. Galvao
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Ultimate Strength ◽  
Carbon Allotrope ◽  
Mechanical Fracture ◽  
Reactive Molecular Dynamics ◽  
New Class ◽  
A Value ◽  
Reaxff Force Field ◽  
Dynamics Simulations

ABSTRACTRecently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (∼80% of this bond type) doped by sp2 carbons. First-principles simulations have shown that protomene presents an electronic bandgap of ∼3.4 eV. However, up to now, its mechanical properties have not been investigated. In this work, we have investigated protomene mechanical behavior under tensile strain through fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, as available in the LAMMPS code. At room temperature, our results show that the protomene is very stable and the obtained ultimate strength and ultimate stress indicates an anisotropic behavior. The highest ultimate strength was obtained for the x-direction, with a value of ∼110 GPa. As for the ultimate strain, the highest one was for the z-direction (∼25% of strain) before protomene mechanical fracture.

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