Graphic illustration of the COMPASS force-filed terms.
Left: EM-PDMS density evolution during the 3.5 ns-long NPT equilibration. Right: Calculated final radial distribution function. Arrows mark the coordination peaks obtained by experimental X-ray diffraction. 31,32
Balls and stick representation of the tetrakis(dimethylsiloxy)silane molecule. Carbon atoms are shown in cyan, oxygen atoms in red, and silicon atoms in yellow. The hydrogen atoms have been removed for clarity.
Top (left) and side (right) view of the simulation cell. The fixed bottom region is shown in blue, the frame region coupled to a thermostat is shown in red, while the rest of the cell evolves by means of newtonian dynamics. The cluster is shown in yellow.
Time evolution of the Au-nc penetration depth for 3 EM-PDMS substrates of increasing dimensions corresponding to samples , and C 0. Contrarily to A 0 and B 0, the C 0 substrate has an optimal lateral dimension and depth that allows to stabilize the cluster position inside the EM-PDMS after 180 ps.
Time evolution of the total kinetic energy of the system during the implantation of a 3 nm radius Au-nc on the C 0 substrate.
Left: position vs. time of the center of mass (top) and corresponding velocity (bottom) on the EM-(left) and CL-(right) PDMS for 3 different implantation energies.
Final structures corresponding to tend of the SCBI simulations with implantation energies of 0.5 eV/atom (left), 1.0 eV/atom (center), and 2.0 eV/atom (right). The Au cluster atoms are shown in yellow, while the PDMS substrate atoms in green. Only the topmost layer of PDMS is shown.
3 nm cluster penetration depth as a function of the implantation energy (red crosses) fitted with a line (green) having angular coefficient of 7 and 6 nm/eV for EM-(left) and CL- (right) PDMS, respectively.
Temperature time evolution of the EM- and CL-PDMS for the implantation energies of 0.5 eV/atom, 1.0 eV/atom, and 2.0 eV/atom. The first, second, and third lines represent the temperature evolutions inside the A, B, and C slabs, respectively.
Time evolution of the temperature wave on CL-PDMS during the implantation of a at 2.0 eV/atom. Each atom is colored according to its local temperature: red color corresponds to a temperature of 600 K, while blue color corresponds to 300 K. The cluster is not shown for sake of clarity.
Time evolution of the cluster temperature during SCBI simulation for the EM-(left) and CL-(right) PDMS for the implantation energies of 0.5 eV/atom (top), 1.0 eV/atom (middle), and 2.0 eV/atom (bottom).
Time evolution of the stress tensor component z ( ) along the implantation direction during SCBI simulation for the EM-PDMS. Right panel: the first, second, and third lines represent the evolutions inside the A, B, and C slabs, respectively. Similar results were found for CL-PDMS.
Lateral dimension, depth, and total number of atoms of the substrates , and C 0.
Cluster temperature increase at the end of the implantation on EM- and CL-PDMS samples.
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