Dissociation cross section for high energy O2-O2 collisions.

Collision-induced dissociation cross section database for high energy O2-O2 collisions (up to 30 eV) is generated and published using the quasiclassical trajectory method on the singlet, triplet, and quintet spin ground state O4 potential energy surfaces. At equilibrium conditions, these cross sections predict reaction rate coefficients that match those obtained experimentally. The main advantage of the cross section database based on ab initio computations is in the study of complex flows with high degree of non-equilibrium. Direct simulation Monte Carlo simulations using the reactive cross section databases are carried out for high enthalpy hypersonic oxygen flow over a cylinder at rarefied ambient conditions. A comparative study with the phenomenological total collision energy chemical model is also undertaken to point out the difference and advantage of the reported ab initio reaction model.

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N2+N2→N2+2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

Note: matching index technique for avoiding Higher Order Mode resonance in accelerators: INDUS-2 accelerator as a case study.

Resonance between circulating beam frequencies and RF cavity Higher Order Modes (HOMs) of accelerators can lead to coupled-bunch instabilities. Shifting these HOMs to avoid the resonance is a topic of active interest. A study has been carried out for the accelerating cavities of the INDUS-2. For quantitative measure of deciding which modes have to be moved and by how much, we introduce a new index called the matching index (IM), as a measure of how close a HOM is to the nearest beam mode. Depending on the value of IM, the operating scenarios are classified as safe and unsafe.