@inproceedings {antonio-spp-2005, title = {A model for molecular reaction rates}, booktitle = {Proceedings of the 23rd Samahang Pisika ng Pilipinas Physics Congress}, year = {2005}, month = {26{\textendash}28 Oct 2005}, pages = {SPP-2005-121}, address = {Central Philippine University, Iloilo City}, abstract = {
We propose a model for the determination of the rate of a chemical reaction using molecular dynamics. This is done by approximating the molecules to be hard spheres interacting via the Lennard-Jones potential. A collision occurs in the event that the particle separation falls within a predetermined collision range. Equilibrium is achieved by reducing the kinetic energy by an amount proportional to the square of the velocity, -Av^2, during particle-particle collision. The model shows that as A\ increases, the time to equilbrium, T, decreases exponentially. On the other hand, it also shows that for increasing particle radius R, T\ increases linearly.
}, author = {Kristine Eia S Antonio and Karla V Belisario and Ronald S. Banzon} }