Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, Product Details of 290-37-9, 290-37-9, Name is Pyrazine, SMILES is C1=NC=CN=C1, belongs to Pyrazines compound. In a document, author is Ahamed, Sk. Samir, introduce the new discover.
Mode-to-Mode Collision Energy Transfer from Vibrationally Excited C(6)F(6)to NO/N(2)Mixed Bath with the Development of New Potential Energy Functions
Chemical dynamics simulations are performed to study collisional intermolecular energy transfer (IET) from highly vibrationally excited C(6)F(6)to NO/N(2)mixed baths equilibrated at 300 K. Two baths with a respective total of 200 and 1000 molecules are considered. The simulations are performed with very accurate intramolecular and intermolecular potential energy parameters either taken from literature or developed. A new simulation methodology is implemented to prepare a three-component bath system. There is a rise in temperature during the IET dynamics in the smaller bath. The rotational Delta Tis observed as 85 K in this bath and is much higher than 20 K obtained at 600 ps from the large bath simulation. However, both the simulations show less average energy transfer as compared to the one obtained from pure N(2)bath simulation done previously [J. Chem. Phys.2014,140, 194103]. The deviation is less for the large bath simulation. The rotational degree of freedom for NO is found less effective towards IET compared to N-2, whereas, the center-of-mass translational and vibrational modes behave similar to those of N-2.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 290-37-9. Product Details of 290-37-9.