Abstract
The goal of this thesis is to contribute to the study of combining nuclear magnetic resonance (NMR) and neutron scattering to study liquid structure. NMR could be used to polarize select atoms in a target molecule in a neutron scattering system. Molecular dynamics (MD) was used to simulate a system of thienopyridazine dissolved into deuterated methanol. A robust function was constructed to calculate the scattering cross-sections resulting from this system, as they depend on the polarization and spin states of the hyperpolarizable hydrogen atoms. This function can be used in the future to estimate signal-to-noise characteristics of specific experimental designs.
Library of Congress Subject Headings
Nuclear magnetic resonance; Polarization (Nuclear physics); Neutrons--Scattering
Publication Date
12-2023
Document Type
Thesis
Student Type
Graduate
Degree Name
Physics (MS)
Department, Program, or Center
Physics and Astronomy, School of
College
College of Science
Advisor
Pratik P. Dholabhai
Advisor/Committee Member
Michael Kotlarchyk
Advisor/Committee Member
Jeffrey L. Mills
Recommended Citation
Van Ness, Stella, "Analysis of Molecular Dynamics Simulations Relevant to Combining Polarized Neutron Scattering with Nuclear Magnetic Resonance" (2023). Thesis. Rochester Institute of Technology. Accessed from
https://repository.rit.edu/theses/11652
Campus
RIT – Main Campus
Plan Codes
PHYS-MS
