Quasi-classical trajectory approach to the stereo-dynamics of the reaction F + HO → HF + O

Abstract

Quasi-classical trajectory (QCT) calculations are employed for the reaction F + HO(0,0)→HF + O based on the adiabatic potential energy surface (PES) of the ground 3 A″triplet state. The average rotational alignment factor P 2 (j′·k) as a function of collision energy and the four polarization dependent generalized differential cross sections have been calculated in the center-of-mass (CM) frame, separately. The distribution P( r ) of the angle between k and j′, the distribution P( r ) of dihedral angle denoting k   k′   j′ correlation, and the angular distribution P( r ,  r ) of product rotational vectors in the form of polar plots are calculated as well. The effect of Heavy-Light-Heavy (HLH) mass combination and atom F's relatively strong absorbability to charges on the alignment and the orientation of product molecule HF rotational angular momentum vectors j′ is revealed.

Theoretical study of stereodynamics for the O( 3 P) + H 2 → OH + H reaction

“…The other reason is that the overwhelming amount of collision energy transfers into the translational energy of the product, and the contribution to the product rotational angular momentum is little. Therefore, the trend of product molecular rotational angular momentum becomes weakly aligned and oriented along the y-axis for the increasing collision energy [42] To obtain more information about product molecule axis polarisation, the P (θ r , φ r ) distribution averaged over all the scattering angles is plotted in Fig. 4.…”

Dispersed Particle Gel-Strengthened Polymer/Surfactant as a Novel Combination Flooding System for Enhanced Oil Recovery

“…This will improve the water–oil flow ratio and produce a higher flow resistance of injected water when flowing in the porous media of the formation. The increased viscosity causes the polymer flooding to act via a piston-like displacement effect. − The swept volume is then enhanced. Additionally, the injected polymers preferentially enter into high permeability zones, which could increase the flow resistance and divert the following fluid into unswept zones; thus, the formation heterogeneity is reduced, and the oil recovery is improved.…”

Enhanced Oil Recovery Study of a New Mobility Control System on the Dynamic Imbibition in a Tight Oil Fracture Network Model

“…At present, with unique characteristics and advantages, the chemical method has become one of the most important technologies to enhance oil recovery, − especially ASP flooding which consists of alkali, polymer, and surfactant and SP flooding based on surfactant and polymer. Polymer can increase the sweep efficiency by decreasing mobility ratio.…”