Reactive molecular dynamics simulation of the amorphous carbon growth: Effect of the carbon triple bonds

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

“…Similarly, more than six carbons in the ring (7-8) creates a non-planner saddle-shaped moiety, resulting irregular graphite layers in the surface. The presence of 4-8 members carbon ring are also reported for high temperature carbonization using reactive MD simulations [25,36,37,58] and experimental literatures. [59][60][61] J o u r n a l P r e -p r o o f Figure 5 shows the X-ray diffraction (XRD) pattern for various carbon densities obtained after graphitization.…”

“…The sp character varies from 2.0% to 0.3% when density increases from 2.0 to 3.4 g/cm 3 . Li et al [25] studied the graphitization process at 3500 K for amorphous carbon containing 2000 atoms using ReaxFF and observed 92% sp 2 character for 2.20 g/cm 3 carbon density after simulation for 200 ps. Similar observations were made by de Tomas et al [45].…”

“…Tremendous efforts have invested to obtain carbon structure-properties relationship using molecular dynamics (MD) simulation at various scales. [25][26][27][28] The ReaxFF reactive force field [29] based on bondorder-dependent interatomic potentials and dynamic charges based charge equilibration (QEq) [30] has proved valuable in describing chemical reaction processes for systems far too large for QM (e.g., high impact decomposition of an energetic materials composite with 3.7 million atoms to find the origin of the hot spot) [31] with modest computational efforts. Li et al [32] compared the graphitization to form amorphous carbon using Chenoweth [33] and Srinivasan [34] ReaxFF parameter sets, demonstrating the graphitization process with both sets.…”

Tailoring the Nanostructure of Graphene as an Oil-Based Additive: toward Synergistic Lubrication with an Amorphous Carbon Film

“…Besides, a time step of 0.25 fs was used and periodic boundary conditions were applied along the x - and y -directions. ReaxFF potential developed by Tavazza et al, which has been fully validated by our previous studies, ,,,, was adopted to describe the interaction between a-C and the liquid lubricant. The cutoff radius values for the C–C, C–H, and H–H bonding interactions were defined as 1.85 Å, 1.20 Å, and 0.85 Å, respectively.…”