Insight into acetylene plasma deposition using molecular dynamics simulations

Abstract

Molecular dynamics simulations are carried out for studying growth and properties of polymers from pure acetylene plasma. Mixture of H, C2H and C2H2 is the initial composition for running the molecular dynamics simulations. Resulting films are characterized by characterizing bond order, [H]/[C] ratio and simulated infrared spectrum. The latter is qualitatively compared with three different experiments: IR peak identification and positions are recovered.

Molecular dynamics simulations of reactive neutral chemistry in an argon‐methane plasma

“…[ 31 ] For the Ar–C, Ar–H, and Ar–Ar interactions, we used the Lennard‐Jones potential. [ 38 ] $$${V}_{{LJ}}({r}_{{ij}})=4{\epsilon }_{{ij}}\left[{\left(\frac{{\sigma }_{{ij}}}{{r}_{{ij}}}\right)}^{12}-{\left(\frac{{\sigma }_{{ij}}}{{r}_{{ij}}}\right)}^{6}\right],$$$where $${r}_{{ij}}$$ is the interatomic distance between atoms $$i$$ and $$j$$. $${\sigma }_{{ij}}$$ and $${\epsilon }_{{ij}}$$ are the Lennard‐Jones parameters corresponding to the potential range and well depth between atoms $$i$$ and $$j$$, respectively.…”

Molecular dynamics approach for the calculation of the surface loss probabilities of neutral species in argon–methane plasma

“…Their DFT study predicted a reaction without an energy barrier, which is verified for REBO and the Aryanpour parameterization of ReaxFF, [41] whereas the other potentials indicated the existence of an unphysical reaction barrier. [40] Therefore, based on this work and considering the widespread use of the REBO potential for modeling interactions involving hydrocarbons [21,40,[42][43][44][45] and its computational speed compared with ReaxFF, [46] the REBO potential was chosen in this work to describe U HC . The REBO potential captures essential aspects of chemical bonding, especially for reactions in which covalent bonds are broken and formed.…”

“…[34] The interactions between the atoms of the surface (U surf ) are built using the embedded-atom method, [47][48][49][50] and the interactions between the atoms of the hydrocarbon molecules and the surface (U HC-surf ) were modeled using the Lennard-Jones (LJ) potential. [42,51]…”

“…The stainless steel slab of size 4.018 × 4.018 × 1.4 nm 3 contains 1960 atoms and is divided into three zones as shown in Figure 1a. [40,42,52,53] The bottom fixed atom zone prevents the movement of the slab upon impact of species on the surface. The thermostated atoms zone (or stochastic zone) is the zone where a Langevin thermostat was applied to dissipate heat and absorb the energy of the upper zone.…”

Plasma degradation of water organic pollutants: Ab initio molecular dynamics simulations and experiments

“…Moreover, these initial conditions can be defined using plasma composition from experimental measurements, such as mass spectrometry, or from a fluid model. [10][11][12][13] Solving these equations only requires the knowledge of the interaction potentials and then the forces between each interacting species. There are two popular reactive force field families that describe chemical reactions, reaxFF and COMB3, [14] which address bond breaking and formation via a distance-dependent bond order.…”