Sandeep Kumar Singh

Thermal properties of fluorinated graphene

Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A new set of parameters for the reactive force field potential (ReaxFF) optimized to reproduce key quantum mechanical properties of relevant carbon-fluor cluster systems are presented. Molecular dynamics (MD) simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene (GE), graphane (GA) and a sheet of BN. The mean square value of the height fluctuations

Melting of graphene clusters

and the height-height correlation function

In vivo polymerization and manufacturing of wires and supercapacitors in plants

H(q)

Charge transport and structure in semimetallic polymers

for different system sizes and temperatures show that FG is an un-rippled system in contrast to the thermal rippling behavior of graphene (GE). The effective Youngs modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along arm-chair and zig-zag direction, respectively.

Rippling, buckling, and melting of single- and multilayer MoS_{2}

Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K. By analyzing the mean square height fluctuations

Mechanisms and Modeling of Delamination Growth and Failure of Carbon-Fiber Reinforced Skin-Stringer Panels

and the height-height correlation function

Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils

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Oxygen Reduction Reaction in Conducting Polymer PEDOT: Density Functional Theory Study

we found that the h-BN sheet is a less stiff material as compared to graphene. The bending rigidity of h-BN: i) is about 16% smaller than the one of GE at room temperature (300 K), and ii) increases with temperature as in GE. The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions. In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression. The molar heat capacity, thermal expansion coefficient and the Gruneisen parameter are estimated to be 25.2 J\,mol