Materials Science and Engineering Commons^™

Machine Learning Assisted Discovery Of Shape Memory Polymers And Their Thermomechanical Modeling, Cheng Yan

LSU Doctoral Dissertations

As a new class of smart materials, shape memory polymer (SMP) is gaining great attention in both academia and industry. One challenge is that the chemical space is huge, while the human intelligence is limited, so that discovery of new SMPs becomes more and more difficult. In this dissertation, by adopting a series of machine learning (ML) methods, two frameworks are established for discovering new thermoset shape memory polymers (TSMPs). Specifically, one of them is performed by a combination of four methods, i.e., the most recently proposed linear notation BigSMILES, supplementing existing dataset by reasonable approximation, a mixed dimension (1D …

Tuning Electrochemical Interactions And Polymer Electrolyte Interfaces For Enhanced Organic Acid Separations Using Electrodeionization, Matthew Leo Jordan

LSU Doctoral Dissertations

Chemical separations are critical processes for chemical and industrial plants to purify and isolate products however current separation technologies, such as distillation, rely on energy intensive processes. Electrochemical separation processes, such as electrodialysis and electrodeionization, are an energy efficient alternative that are emerging as an alternative for thermal-based separations. Organic acids are weakly ionizable species and susceptible for purification from process streams using electrochemical processes. Recently the fermentation route has garnered greater attention as a means for producing value-added chemicals, such as organic acids, from a renewable feedstock and aiding the circular economy. Some of the challenges electrodialysis faces for …

Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath

LSU Doctoral Dissertations

The mechanisms of ambient-temperature reactions of heteroatomic compounds catalyzed by ceria (CeO₂), an archetypical reducible oxide, for enzyme mimetics, environmental protection, and chemical synthesis are investigated in this dissertation using theoretical methods. CeO₂ is modeled with thermodynamically stable low-index surfaces exposed by commonly studied ceria thin films and nano particles. To understand phosphatase-like dephosphorylation activity, stable adsorption states and surface reactions of model phosphates are examined. Binding of the central P-atom to surface lattice oxygen (O_latt) supplemented by phosphoryl O-Ce interaction is the only stable adsorption state for the un-dissociated molecule. Deprotonation of phosphate monoesters, …

Design And Fabrication Of A Low-Cost, Portable, Battery-Operated Surface Enhanced Raman Scattering (Sers) Optical Device, Blessing Adewumi

LSU Doctoral Dissertations

Raman Spectroscopy is a time-honored, non-invasive method for analyzing and identifying the molecular composition of materials. However, unenhanced Raman Spectroscopy has extremely low sensitivity which limits its sensing capability. SERS brings rough nano-metallic surfaces in contact with the material molecules to enormously enhance the Raman signals.

The sensitivity of SERS can be exploited in probe applications where the spectrometer needs to be brought near the specimen. For example, a long optical fiber coupled to a SERS device can be used to characterize and identify easy-to-reach cancerous tissues in organisms. Unfortunately, background signals in a long fiber can easily mask any …