Eley–Rideal reaction dynamics between O atoms on β-cristobalite (100) surface: A new interpolated potential energy surface and classical trajectory study

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

“…These distributions agree as well with the shape of the PESs. Thus, for the case of the O 2 distribution the uppermost populated level v = 8 corresponds to an internal energy of E( v = 8, j = 0 ) ≈ 1.5 eV (under harmonic oscillator and rigid rotor approximations) that agrees perfectly with the exothermicity of E-R process ( (11)) on the CRP PES [66] ( ΔE E−R = 1.4 eV) the extra contribution from the initial E col close to 0.12 eV. For the case of the H 2 distribution the highest populated vibrational level v = 12 corresponds to an internal energy of E( v = 12, j = 0 ) ≈ 2.44 eV that agrees also perfectly with the exothermicity of E-R reaction ((12)) in the recently published PES [67] ( ΔE E−R = 2.4 eV) and the extra initial E col = 0.06 eV.…”

“…In particular, the O 2 distribution (see Fig. 9a) is obtained for a thermal condition ( T = T gas = T S = 1000 K that could well correspond to an E col of 0.12 eV if 3/2k B T is assumed for this kind of condition) and using the cl method on the CRP PES [66]. On the contrary, the H 2 distribution (Fig.…”

“…Obviously, the adsorption of an atom over the surface (i.e., process (9)) is a necessary step to produce the E-R reaction (i.e., process (10)). The dynamical results reported throughout this work have been obtained using different methodologies: the semiclassical (scl) [64,65] and classical (cl) collisional methods with a Generalized Langevin Oscillator (GLO) [66]. As previously mentioned the most critical step in molecular dynamics studies is the determination of a sufficiently accurate PES able to describe correctly the process under investigation.…”

“…(7) the cross sections σ E−R calculated for the oxygen atom recombination (i.e., reaction (11)) using both scl (semiclassical [64,65]) and cl (classical [66]) dynamics methods are plotted together with the ones obtained for the hydrogen atom recombination (i.e., reaction (12)) using the scl technique. In the following, σ E−Rscl refers to the calculated cross section using the scl approach, while σ E−Rcl refers to the cross section obtained using the cl approach.…”

A Gas-Surface Interaction Model based on Accelerated Reactive Molecular Dynamics for Hypersonic Conditions including Thermal Conduction

“…A substantial amount of previous research had been conducted in this area by two European research groups; one located in Bari, Italy [15][16] and the other in Barcelona, Spain [17][18][19][20][21]. In fact, the group from Spain recently published an article (in 2011) where a finite-rate catalytic model is developed for airsilica interactions using computational chemistry simulations [21].…”