Direct molecular simulation of oxygen dissociation across normal shocks

Torres, Erik; Schwartzentruber, Thomas E.

doi:10.1007/s00162-021-00596-6

Cited by 16 publications

(4 citation statements)

References 64 publications

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“…Only a brief overview of the DMS method is provided here, as it has been extensively described in previous ref. 17–20, and 34–36. As stated, the DMS method and DSMC share the same formulation, with the exception of the mapping from initial (reactant) to final (product) molecular states.…”

Section: Methodsmentioning

confidence: 99%

First-principles predictions for shear viscosity of air components at high temperature

Valentini

Verhoff

Grover

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

First-principles predictions for shear viscosity of air components at high temperature

Valentini

Verhoff

Grover

et al. 2023

Phys. Chem. Chem. Phys.

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“…Compared to classic Direct Simulation Monte Carlo (DSMC) methods, QuiPS is reported to reduce the noise inherent to particle simulations, although results have only been discussed at near chemical equilibrium rarefied flow conditions. Torres and Schwartzentruber [63] employ direct molecular simulations (DMSs) of rovibrational excitation and dissociation of oxygen across normal shock waves, relying exclusively on ab initio potential energy surfaces to describe the full collision dynamics in a mixture of molecular and atomic oxygen. They demonstrate that DMS results offer a first-principles methodology to delimit the region where continuum breakdown occurs across a normal shock.…”

Section: Summary Of Articles In This Special Issuementioning

confidence: 99%

Special issue on the fluid mechanics of hypersonic flight

Theofilis

Pirozzoli

Martin

2022

Theor. Comput. Fluid Dyn.

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Flow phenomena on maneuverable vehicles that fly at hypersonic speeds and altitudes that reach the Earth's upper stratosphere and lower mesosphere pose challenges that collectively form one of the present-day research frontiers of Fluid Mechanics. Research agencies around the world have realized the multiple benefits derived from transitioning a deeper understanding of hypersonic flow phenomena to actual flying platforms, and support for hypersonic research has increased substantially in the last decade. The result can be seen in Fig. 1, showing the distribution over years and originating countries of a total of 26,300 peer-reviewed research papers that have been published since the word hypersonic first appeared in the literature in the early 1940s and have this word in their title. Early peak activity subsided after the Moon landing, but soon picked up in the early 80s and again around the turn of the century, growing monotonically to the present day. As also shown in Fig. 1, a breakdown by country of origin reveals that two-thirds of the total number of hypersonic publications originate from the USA and China, giving rise to concerns raised by strategic think-tanks [57] and policy advisers [61] regarding potential misuse of hypersonic technology.Hypersonic research has not always come to the limelight on account of potential strategic conflicts. The high plateau in number of papers published around the 1990s, shown in the left plate of Fig. 1, corresponds to intense activity that took place on the crest of the success of the early Space Shuttle flights, relating to the new Orient Express [47] of hypersonic travel. Large (and largely drawing board) projects involving substantial research into hypersonic flow physics, namely the National Aerospace Plane in the USA, Buran in the final years of the Soviet Union, HOTOL in the UK, Hermes in France and Sänger in Germany, alongside lower-scale efforts in India and Brazil, all testified to a time of optimism regarding hypersonic travel in a civilian transport V. Theofilis

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“…The excited states PECs of the oxygen molecule are needed [20,21]. This study reports the PECs dissociating to the ground state atoms but the interaction of excited atoms poses a challenge which only recenltly have been addressed by one study [22].…”

Section: Introductionmentioning

confidence: 99%

Transport Cross Sections and Collision Integrals for O($$^{3}$$P)–O($$^{3}$$P) Interaction

Buchowiecki,

Szabó

2024

Plasma Chem Plasma Process

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New collision integrals and transport cross sections for O($$^{3}$$ 3 P)–O($$^{3}$$ 3 P) interaction are reported in the 300–30000 K range. Those values are based on a new set of potential energy curves (PECs) calculated with the multireference configuration interaction method. The results of the classical and semiclassical WKB (Wentzel–Kramers–Brillouin) methods are compared, excellent performance of the classical approach is shown (discrepancy much lower than 1% even at room temperature). In particular, the classical and WKB methods agree very well for the repulsive potentials effectively reducing overall uncertainty.

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Direct molecular simulation of oxygen dissociation across normal shocks

Cited by 16 publications

References 64 publications

First-principles predictions for shear viscosity of air components at high temperature

First-principles predictions for shear viscosity of air components at high temperature

Special issue on the fluid mechanics of hypersonic flight

Transport Cross Sections and Collision Integrals for O($$^{3}$$P)–O($$^{3}$$P) Interaction

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