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Full-Text Articles in Chemistry
Atomistic Simulation Of Na+ And Cl- Ions Binding Mechanisms To Tobermorite 14Å As A Model For Alkali Activated Cements, Ahmed Abdelkawy
Atomistic Simulation Of Na+ And Cl- Ions Binding Mechanisms To Tobermorite 14Å As A Model For Alkali Activated Cements, Ahmed Abdelkawy
Theses and Dissertations
The production of ordinary Portland cement (OPC) is responsible for ~8% of all man-made CO2 emissions. Unfortunately, due to the continuous increase in the number of construction projects, and since virtually all projects depend on hardened cement from the hydration of OPC as the main binding material, the production of OPC is not expected to decrease. Alkali-activated cement produced from the alkaline activation of byproducts of industries, such as iron and coal industries, or processed clays represents a potential substitute for OPC. However, the interaction of the reaction products of AAC with corrosive ions from the environment, such as Cl-, …
Information Architecture For A Chemical Modeling Knowledge Graph, Adam R. Luxon
Information Architecture For A Chemical Modeling Knowledge Graph, Adam R. Luxon
Theses and Dissertations
Machine learning models for chemical property predictions are high dimension design challenges spanning multiple disciplines. Free and open-source software libraries have streamlined the model implementation process, but the design complexity remains. In order better navigate and understand the machine learning design space, model information needs to be organized and contextualized. In this work, instances of chemical property models and their associated parameters were stored in a Neo4j property graph database. Machine learning model instances were created with permutations of dataset, learning algorithm, molecular featurization, data scaling, data splitting, hyperparameters, and hyperparameter optimization techniques. The resulting graph contains over 83,000 nodes …
A Robust And Automated Deconvolution Algorithm Of Peaks In Spectroscopic Data, William Johan Burke Iv
A Robust And Automated Deconvolution Algorithm Of Peaks In Spectroscopic Data, William Johan Burke Iv
Theses and Dissertations
The huge amount of spectroscopic data in use in metabolomic experiments requires an algorithm that can process the data in an autonomous fashion while providing quality of analysis comparable to manual methods. Scientists need an algorithm that effectively deconvolutes spectroscopic peaks automatically and is resilient to the presence of noise in the data. The algorithm must also provide a simple measure of quality of the deconvolution. The deconvolution algorithm presented in this thesis consists of preprocessing steps, noise removal, peak detection, and function fitting. Both a Fourier Transform and Continuous Wavelet Transform (CWT) method of noise removal were investigated. The …