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Date of Award
2026
Document Type
Campus Access Master's Report
Degree Name
Master of Science in Mechanical Engineering (MS)
Administrative Home Department
Department of Mechanical and Aerospace Engineering
Advisor 1
Greg Odegard
Committee Member 1
Gowtham S
Committee Member 2
Jungyun Bae
Abstract
Dihedral angles in molecular dynamics simulations encode conformational states that determine polymer chain flexibility and packing, yet measurement of population distributions, predicting an expected shape from force field parameters, or comparisons across simulation conditions are rarely examined. This report develops a framework connecting force field dihedral energy parameters to predicted population distributions through Boltzmann statistics, and fits measured distributions using maximum likelihood estimation of symmetric von Mises mixtures on the circular domain. The method is demonstrated on Polybenzoxazine measuring torsional degrees of freedom when heated and cured, and Polycarbosilane systems, identifying force field parameter errors at the individual torsion level. The analysis is implemented in the mooonpy Python package for general use with LAMMPS data files.
Recommended Citation
Muzzy, Tristan, "DIHEDRAL ANGLE DISTRIBUTION ANALYSIS: THERMODYNAMICS, STATISTICS, AND IMPLEMENTATION", Campus Access Master's Report, Michigan Technological University, 2026.