Computational Chemistry Commons^™

Comparing Machine Learning Paired Optimization Strategies For Single-Component Waterborne Direct-To-Metal Coatings, Harvir S. Kalkat

Master's Theses

As R&D attempts to fine tune properties before production, the redesign and testing process can become highly iterative. The repetitive nature of formulating can be difficult to escape when relying on chemical intuition alone. To provide some guidance in this process, machine learning (ML) can leverage data from previous trials¹ to design suggestions for subsequent trials. Although ML capabilities have vastly expanded in the last few years, integration of ML into chemistry R&D and education has been slow. Unraveling the mystique of ML can help change what has been a slow embrace in the coatings industry. It is important …

Myceli-Yum: Elucidating Structure-Property Relationships For Polymer Degradation By Mycelial Digestion, Jordan Scott Ford

Master's Theses

Since the industrial entrance of polymer plastic materials, plastic has become ubiquitous in both everyday use and waste. Due to inefficiencies and knowledge gaps, current recycling methods are not able to account for the high scale of plastic waste, resulting in the bulk of this waste being landfilled, mishandled, and deposited in the environment. Mycelium, the microorganism responsible for fruiting mushroom bodies and mold growth, holds potential to reduce plastic waste and can potentially be utilized as a method of industrial recycling. Following a drug-design approach, the active site of mycelial enzymes responsible for natural biopolymer degradation have been assessed …

Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz

Master's Theses

Inkjet additive manufacturing is the next step toward ubiquitous manufacturing by enabling multi-material printing that can exhibit various mechanical, electronic, and thermal properties. These characteristics are realized in the careful formulation of the inks and their functional materials, but there are many constraints that need to be satisfied to allow optimal jetting performance and build quality when used in an inkjet 3-D printer. Previous research has addressed the desirable rheology characteristics to enable stable drop formation and how the metallic nanoparticles affect the viscosity of inks. The contending goals of increasing nanoparticle-loading to improve material deposition rates while trying to …

The Investigation Of The Reaction Of 2,3-Dimethylfuran With O(³P) And The Estimate Of The Photoionization Cross Section Of C-Cl And Absolute Photoionization Cross Sections Of Chlorinated Organic Compounds, Yilan Lori Chen

Master's Theses

The work presented in this thesis focuses on gas-phase reactions, which are fundamental for reducing greenhouse gas emissions and mitigating climate change. The experiments are performed at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory, where there is a time-of-flight mass spectrometer coupled with tunable synchrotron radiation at Beamline 9.0.2 to collect high-quality data.

Chapter 1 details the background and purpose of each project, along with an overview of the origins of synchrotron radiation and time-of-flight mass spectrometry. The adaptation of biofuels is a way to minimize carbon emission and air pollutants, so research surrounding the reaction dynamics …