Presentation Title

Investigating Motion via Deuterium Line shape simulations

Faculty Mentor

Deniz Cizmeciyan, Joshua Helston

Start Date

18-11-2017 9:59 AM

End Date

18-11-2017 11:00 AM

Location

BSC-Ursa Minor 139

Session

Poster 1

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Deuterium is Nuclear Magnetic Resonance (NMR) active and has a spin quantum number of 1 which gives rise to a non-spherically symmetric nuclear charge density. The distortion of the charge density is the causes a quadrupole moment which interacts with the electrical field gradients around the nucleus. This quadrupolar interaction dominates the solid-state deuterium NMR Spectra. Deuterium line shapes which are very sensitive to molecular motion and provide valuable information.

We are investigating the molecular motion of D2O in Gypsum where the presence of water in Gypsum might cause it to have fire retardants properties. Using algorithms in Dr. Alan Benesi’s book “A Primer in NMR Theory with Calculations in Mathematica” we are simulating the rotation rates of deuterium nuclei for water in gypsum. Our results indicate that the D2O in Gypsum at 220C performs a 2 site hop about the bisector angle of 54.80 at the rate of >5x107Hz. The Quadrupole Coupling Constant and the asymmetry parameter η, used are 216KHz and 0.15 respectively. At 00C the line shape is similar with the same parameters. At -250C, the line shape shows some broadening with a QCC of 220kHz and η of 0.11. At -500C, there is a QCC of 235kHz and η of 0.13. At -750C, there is a QCC of 235kHz and η of 0.15. At -1000C, there is a QCC of 235kHz and η of 0.13. Our future research plan is to simulate deuterium T relaxation data for many temperatures.

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Nov 18th, 9:59 AM Nov 18th, 11:00 AM

Investigating Motion via Deuterium Line shape simulations

BSC-Ursa Minor 139

Deuterium is Nuclear Magnetic Resonance (NMR) active and has a spin quantum number of 1 which gives rise to a non-spherically symmetric nuclear charge density. The distortion of the charge density is the causes a quadrupole moment which interacts with the electrical field gradients around the nucleus. This quadrupolar interaction dominates the solid-state deuterium NMR Spectra. Deuterium line shapes which are very sensitive to molecular motion and provide valuable information.

We are investigating the molecular motion of D2O in Gypsum where the presence of water in Gypsum might cause it to have fire retardants properties. Using algorithms in Dr. Alan Benesi’s book “A Primer in NMR Theory with Calculations in Mathematica” we are simulating the rotation rates of deuterium nuclei for water in gypsum. Our results indicate that the D2O in Gypsum at 220C performs a 2 site hop about the bisector angle of 54.80 at the rate of >5x107Hz. The Quadrupole Coupling Constant and the asymmetry parameter η, used are 216KHz and 0.15 respectively. At 00C the line shape is similar with the same parameters. At -250C, the line shape shows some broadening with a QCC of 220kHz and η of 0.11. At -500C, there is a QCC of 235kHz and η of 0.13. At -750C, there is a QCC of 235kHz and η of 0.15. At -1000C, there is a QCC of 235kHz and η of 0.13. Our future research plan is to simulate deuterium T relaxation data for many temperatures.