@inproceedings {belisario-spp-2007, title = {Molecular dynamics approach to the reaction rate of composite particles}, booktitle = {Proceedings of the 25th Samahang Pisika ng Pilipinas Physics Congress}, year = {2007}, month = {24{\textendash}26 Oct 2007}, pages = {SPP-2007-073}, address = {University of the Phlippines Los Ba{\~n}os, Laguna}, abstract = {
We present an approach for the determination of the reaction rate of composite particles. We demonstrated that the reaction rate of composite particles may be obtained from the reaction rates of its constituent particles. That is, that the composite particle reaction rate is a function of reaction rates of each individual particles. The use of virtual modelling allowed us to investigate the different configurations of the particles and determine its properties. In this study, a molecular dynamics method was utilized to simulate the behavior of 10 particles moving in a one-dimensional ring. This is done by assuming the particles to be hard spheres interacting via the Lennard-Jones potential. Equilibrium is achieved by reducing the kinetic energy of the particles during a particle-particle collision. A pair is considered to have bonded when their separation distance corresponds to a certain fraction of the minimum potential energy. The model shows that as we increase the fractional energy loss between collisions, the time to equilibrium decreases exponentially.
}, author = {Karla V Belisario and Ronald S. Banzon} } @inproceedings {belisario-spp-2006, title = {The molecular dynamics of two particles on a ring}, booktitle = {Proceedings of the 24th Samahang Pisika ng Pilipinas Physics Congress}, year = {2006}, month = {25{\textendash}27 Oct 2006}, pages = {SPP-2006-68}, address = {Ateneo de Davao University, Davao City}, abstract = {
We consider the behavior of two particles on a one-dimensional ring interacting via the Lennard-Jones potential. A collision occurs when the distance between the particles falls within a range corresponding to the minimum potential energy of the system. Equilibrium is achieved when the kinetic energy, which is reduced to an amount proportional to the square of the velocity during particle-particle collision, is less than a fraction of the minimum potential energy. The model shows that as we increase the range in which the Lennard Jones potential is allowed to act on the system, the time needed to achieve equilibrium also increases.
}, author = {Karla V Belisario and Elise Agra and Kristine Eia S Antonio and Ronald S. Banzon} } @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} }