Full text loading...
Schematic for one pristine GS of 54 atoms (left), one GS of 54 atoms functionalized with six short branched alkanes (middle), and one GS of 54 atoms functionalized with six long branched alkanes (right).
Difference in temperature between one nanoparticle and the surrounding liquid octane as a function of time. Results are shown for three independent systems, in which the nanoparticle is either one pristine GS of 96 atoms (pristine, light gray), one GS of 96 atoms functionalized with 12 short branched alkanes (12 short branches, dark gray), or one GS of 96 atoms functionalized with 12 long branched alkanes (12 long branches, black).
Fourier transform of the velocity autocorrelation function for carbon atoms in octane (gray in all panels) and three representative nanoparticles. Nanoparticles considered are (5,5) single walled carbon nanotubes (black, top panel), pristine GS of 216 atoms (black, middle panel), and GS of 216 atoms functionalized with 18 short branched alkanes (black, bottom panel). The arrows in the bottom panel highlight those GS vibrational frequencies that overlap with those of octane, lowering the Kapitza resistance.
Simulated Kapitza resistances for the systems considered in this work. FG stands for functional groups. We also report the average decay constant [see Eq. (1)] and other simulation details such as the dimension of the cubic simulation box and the number of octane molecules considered for each system.
Article metrics loading...