A reactive molecular dynamics study of graphene oxide sheets in different saturated states: structure, reactivity and mechanical properties

2018 ◽  
Vol 20 (16) ◽  
pp. 11053-11066 ◽  
Author(s):  
Dongshuai Hou ◽  
Tiejun Yang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Graphene Oxide ◽  
Reactive Molecular Dynamics ◽  
Graphene Oxide Sheets

Heterogeneous hydrogen bonding determines the mechanical properties of GO sheets.

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).

The effect of large area graphene oxide (LAGO) nanosheets on the mechanical properties of polyvinyl alcohol

2016 ◽  
Vol 36 (4) ◽  
pp. 399-405 ◽  
Author(s):  
Khalid Nawaz ◽  
Muhammad Ayub ◽  
Noaman Ul-Haq ◽  
M.B. Khan ◽  
Muhammad Bilal Khan Niazi ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Tensile Strength ◽  
Graphene Oxide ◽  
Polyvinyl Alcohol ◽  
Molecular Level ◽  
Large Area ◽  
Graphene Oxides ◽  
Elongation At Break ◽  
Graphene Oxide Sheets ◽  
Excellent Improvement

Abstract Large area graphene oxide sheets were synthesized, dispersed in water and used as nanofiller for mechanical improvement in terms of Young’s modulus and ultimate tensile strength (UTS) of polyvinyl alcohol (PVA) at low loading. The molecular level dispersion and interfacial interactions between the graphene oxides and polymeric matrix PVA were the real challenges. An excellent improvement in mechanical properties at 0.35 wt% loading was observed. Modulus improved from 1.58 GPa to 2.72 GPa (~71% improvement), UTS improved from 120 MPa to 197 MPa (~65% improvement), and in spite of these improvements, interestingly, there was no fall in elongation at break at this loading.

Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding

ACS Nano ◽  
2012 ◽  
Vol 6 (3) ◽  
pp. 2008-2019 ◽  
Author(s):  
Owen C. Compton ◽  
Steven W. Cranford ◽  
Karl W. Putz ◽  
Zhi An ◽  
L. Catherine Brinson ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Graphene Oxide ◽  
Polymer Nanocomposites ◽  
Graphene Oxide Paper

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.

scholarly journals Site Dependent Hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation

2015 ◽  
Vol 1726 ◽  
Author(s):  
Pedro A. S. Autreto ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Structural Changes ◽  
Hydrogen Atoms ◽  
Carbon Allotrope ◽  
Reactive Molecular Dynamics ◽  
Triple Bonds ◽  
Covalently Bonded ◽  
Hydrogenation Reactions ◽  
Dynamics Simulations

ABSTRACTGraphyne is a generic name for a carbon allotrope family of 2D structures, where acetylenic groups connect benzenoid rings, with the coexistence of sp and sp2 hybridized carbon atoms. In this work we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics and structural changes of the hydrogenation of α, β, and γ graphyne forms. Our results showed that the existence of different sites for hydrogen bonding, related to single and triple bonds, makes the process of incorporating hydrogen atoms into graphyne membranes much more complex than the graphene ones. Our results also show that hydrogenation reactions are strongly site dependent and that the sp-hybridized carbon atoms are the preferential sites to chemical attacks. In our cases, the effectiveness of the hydrogenation (estimated from the number of hydrogen atoms covalently bonded to carbon atoms) follows the α, β, γ-graphyne structure ordering.

Sign in / Sign up

Export Citation Format

Share Document