Presentation Title

Using VASP Calculations to Determine Stability for Fluorinated Diisopropylammonium Bromide (DIPAB) Structures

Faculty Mentor

Kimberly Cousins

Start Date

23-11-2019 10:00 AM

End Date

23-11-2019 10:45 AM

Location

221

Session

poster 3

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Diisopropylammonium Bromide (DIPAB) is an organic ferroelectric that is environmentally friendly, light-weight, and mechanically flexible. Ten different structures of DIPAB derivatives were made in an attempt to increase the ferroelectric properties by substituting fluorine for one or more hydrogen atoms attached to carbon. The fluorine atoms were chosen because of their small size and high electronegativity. The ten novel structures, arranged in the same orientation at polar DIPAB crystals, were submitted to plane wave density theory functional theory calculations, VASP, in order to evaluate which one(s) are more likely to crystallize in a stable manner in the same space group. After all systems were optimized, the most stable systems were chosen for further investigation, based on their final energies, and stability using molecular dynamics calculations. One of the candidate systems identified for further study, has two points of chirality and can crystallize in three different symmetries, and each of these symmetries were investigated. Based on the stabilities of the systems and relative energies, two of the systems, containing either two or four trifluoromethyl groups per formula unit, were identified as the candidates for synthesis and further study.

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Nov 23rd, 10:00 AM Nov 23rd, 10:45 AM

Using VASP Calculations to Determine Stability for Fluorinated Diisopropylammonium Bromide (DIPAB) Structures

221

Diisopropylammonium Bromide (DIPAB) is an organic ferroelectric that is environmentally friendly, light-weight, and mechanically flexible. Ten different structures of DIPAB derivatives were made in an attempt to increase the ferroelectric properties by substituting fluorine for one or more hydrogen atoms attached to carbon. The fluorine atoms were chosen because of their small size and high electronegativity. The ten novel structures, arranged in the same orientation at polar DIPAB crystals, were submitted to plane wave density theory functional theory calculations, VASP, in order to evaluate which one(s) are more likely to crystallize in a stable manner in the same space group. After all systems were optimized, the most stable systems were chosen for further investigation, based on their final energies, and stability using molecular dynamics calculations. One of the candidate systems identified for further study, has two points of chirality and can crystallize in three different symmetries, and each of these symmetries were investigated. Based on the stabilities of the systems and relative energies, two of the systems, containing either two or four trifluoromethyl groups per formula unit, were identified as the candidates for synthesis and further study.