Construction of the different blobs and their arrangement in the graphene lattice. The integer numbers indicate the number of C-atoms in one blob, i.e., the coarse-graining number .
Illustration of the forces and used in the graphene model.
Blob force autocorrelation function .
Fourier transforms and and the time smoothing function with a suitable choice of its time constant τ. (Top) , τ = 2.42t*. (Middle) , τ = 1.97t*. (Bottom) , τ = 1.98t*.
Comparison of the velocity autocorrelation function (BVACF) and of the smoothed force autocorrelation function (BFACF). (Top) . (Middle) . (Bottom) .
Velocity autocorrelation functions of blobs (BVACFs) for (top) and (bottom), respectively, normalized with 2k B T/M. MD-BVACF stands for the BVACF as computed from MD. DPD-BVACF is the BVACF as computed from DPD. NDPD-BVACF denotes the result obtained by removing friction and noise from DPD.
Velocity cross-correlation functions of neighboring blobs (BVCCFs) for (top) and (bottom), respectively, normalized with 2k B T/M. MD–BVCCF stands for the BVCCF as computed from MD. DPD–BVCCF is the BVCCF as computed from DPD. NDPD–BVCCF denotes the result obtained by removing friction and noise from DPD.
Comparison of the decay of a shear wave of wavelength equal to the size of the system as a function of time, for MD and DPD models. While the MD simulation decays on a time scale not appreciable in the plot (0.1% per oscillation), the DPD simulation displays significant dissipation.
Computed frequencies ω and sound speeds c of longitudinal (L) and transverse (T) waves for the given wavelengths λ x and λ y , respectively. The given wavelengths are equal to the dimensions of the simulation domain containing N C = 10 368 atoms (cf. Table II). The numbers in brackets denote the error of the last decimal place.
Number of resulting blobs in the two simulated graphene sheets for each .
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