Influence of the Inclusion of Ignition Stage Emissions in the Development of Emission Factors for Coal Cookstoves Used in India.

Coal is used widely for domestic cooking in many regions of India, which contributes significantly to the particulate matter (PM < 2.5 μm) and CO levels in ambient and indoor air. Modeling and inventorization require the use of emission factors (EFs) for cookstoves, which are specific to fuel type and cookstove design.

Dissociation cross section for high energy O-O collisions.

Collision-induced dissociation cross section database for high energy O-O collisions (up to 30 eV) is generated and published using the quasiclassical trajectory method on the singlet, triplet, and quintet spin ground state O 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.

Global potential energy surface of ground state singlet spin O.

A new global potential energy for the singlet spin state O system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort.

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 N+N→N+2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 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.

Dissociation cross sections for N + N → 3N and O + O → 3O using the QCT method.

Cross sections for the homo-nuclear atom-diatom collision induced dissociations (CIDs): N + N and O + O are calculated using Quasi-Classical Trajectory (QCT) method on ab initio Potential Energy Surfaces (PESs). A number of studies for these reactions carried out in the past focused on the CID cross section values generated using London-Eyring-Polanyi-Sato PES and seldom listed the CID cross section data. A highly accurate CASSCF-CASPT2 N and a new O global PES are used for the present QCT analysis and the CID cross section data up to 30 eV relative energy are also published.