Date of Award
8-19-2013
Document Type
Thesis
Degree Name
Chemistry, MS
First Advisor
Hideya Koizumi
Committee Members
Allyn Ontko; Hashim Ali
Call Number
LD 251 .A566t 2013 S24
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
