Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT)

Master's Thesis


Coal-fired power plants are a leading contributor to the increase in CO2 released into the atmosphere. Alkanolamines are considered a potential solvent to capture this gas post-combustion, however, some disadvantages have been found. A newer class of solvent candidates proposed for this application is ionic liquids. Computational methods are useful for predicting ideal ionic liquid candidates for this application. Since the expense of DFT methods is high with systems above 100 atoms, the DFTB method was used to study ionic liquid systems. This study proved that DFTB could accurately reproduce DFT results of neutral molecules, however, this was not consistently seen in ionic liquid systems. This study also attempts to determine behavior properties of bulk ionic liquids.


Attribute NameValues
  • etd-12082010-102134

Author Mandelle Ann Danser
Advisor Dr. William Schneider
Contributor Dr. Zachary Schultz, Committee Member
Contributor Dr. Steven Corcelli, Committee Member
Contributor Dr. William Schneider, Committee Chair
Contributor Dr. Edward Maginn, Committee Member
Degree Level Master's Thesis
Degree Discipline Chemistry and Biochemistry
Degree Name Master of Science
Defense Date
  • 2010-12-12

Submission Date 2010-12-08
  • United States of America

  • dftb

  • ionic liquids

  • University of Notre Dame

  • English

Record Visibility Public
Content License
  • All rights reserved

Departments and Units

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