Comments on the classical theory of energy transfer

Comments on the classical theory of energy transfer. II. Extension to higher multipoles and anisotropic media

Hydrogen Abstraction Reaction of Hydroxyl Radical with 1,1-Dibromoethane and 1,2-Dibromoethane Studied by Using Semi-Classical Transition State Theory

The hydrogen abstraction reaction by OH radical from CH2BrCH2Br (R1) and CH₃CHBr2 (R2) is investigated theoretically by semi-classical transition state theory. The stationary points for both reactions are located by using ωB97X-D and KMLYP density functional methods along with cc-pVTZ basis. Single-point energy calculations are performed at the QCISD(T) and CCSD(T) levels of theory with differe...

Momentum Transfer Rate Constants for Collision of Cl-with Trans-Dichloroethylene and Para-Difluorobenzene

A classical theory is developed which calculates the momentum transfer rate constant between an ion and a non-polar molecule. The model takes into consideration the effect of diffraction outside the capture limit on the rate constants. The theory is used to calculate momentum transfer rate constant for Cl- with trans-dichloroethylene and para-difluorobenzene. Theoretical results ...

Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)

The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...

Comparison of entropy generation minimization principle and entransy theory in optimal design of thermal systems

In this study, the relationship among the concepts of entropy generation rate, entransy theory, and generalized thermal resistance to the optimal design of thermal systems is discussed. The equations of entropy and entransy rates are compared and their implications for optimization of conductive heat transfer are analyzed. The theoretical analyses show that based on entropy generation minimizat...