Date of Award
8-19-2013
Document Type
Thesis
Degree Name
Chemistry, MS
First Advisor
Hideya Koizumi
Committee Members
Allyn Ontko; Hashim Ali
Abstract
An efficient algorithm is needed to handle space charge driven processes in the large number of ions limit. We have developed a "hybrid" algorithm that lightens the computational load required for these simulations by calculating total dynamical forces by efficiently and effectively approximating two-body Coulomb interactions. We took one step further and applied the algorithm in massively parallel general-purpose computing with GPU (GPGPU) to test its performance. In this study, we tested the parallel hybrid algorithm with a couple of basic models and analyzed the performances by comparing it to that of the original, fully-explicit method written in serial code. We applied this hybrid method on a simulation of ions in a simple quadrupole ion trap model with 100,000 ions, and it only took less than 10 days. Based on our estimate, the same simulation is expected to take 5-7 years by the explicit method in serial code.
Rights Management
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
Saito, Kenichiro, "A Hybrid Approach to Calculating Coulombic Interactions: An Effective and Efficient Method for Optimization of Simulations of Many Ions in Quadrupole Ion Trap Device with Simion" (2013). Student Theses and Dissertations. 817.
https://arch.astate.edu/all-etd/817
