Search results for: Santhanamoorthi Nachimuthu

Authors: Chun-Wei Yeh, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

Abstract:

Reducing greenhouse gases or converting them into fuels and chemicals with added value is vital for the environment. Given the enhanced techniques for hydrocarbon extraction in this context, the catalytic conversion of methane to methanol is particularly intriguing for future applications as vehicle fuels and/or bulk chemicals. Metal-organic frameworks (MOFs) have received much attention recently for the oxidation of methane to methanol. In addition, biomimetic material, particulate methane monooxygenase (pMMO), has been reported to convert methane using copper oxide clusters as active sites. Inspired by these, in this study, we considered the well-known MIL-53(Al) MOF as support for copper oxide clusters (Cu2Ox, Cu3Ox) to investigate their reactivity towards methane oxidation using Density Functional Theory (DFT) calculations. The copper oxide clusters (Cu2O2, Cu3O2) are modeled by oxidizing copper clusters (Cu2, Cu3) with two oxidizers, O2 and N2O. The initial C-H bond activation barriers on Cu2O2/MIL-53(Al) and Cu3O2/MIL-53(Al) catalysts are 0.70 eV and 0.64 eV, respectively, and are the rate-determining steps in the overall methane conversion to methanol reactions. The desorption energy of the methanol over the Cu2O/MIL-53(Al) and Cu3O/MIL-53(Al) is 0.71eV and 0.75 eV, respectively. Furthermore, to explore the prospect of catalyst reusability, we considered the different oxidants and proposed the different reaction pathways for completing the reaction cycle and regenerating the active copper oxide clusters. To know the reason for the difference between bi-copper and tri-cooper systems, we also did an electronic analysis. Finally, we calculate the Microkinetic Simulation. The result shows that the reaction can happen at room temperature.

Keywords: DFT study, copper oxide cluster, MOFs, methane conversion

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Authors: Brindha Senthil Kumar, Payel Chakraborty, Senthil Kumar Nachimuthu, Arindam Maitra, Prem Nath

Abstract:

Gastric cancer is predominantly caused by demographic and diet factors as compared to other cancer types. The aim of the study is to predict Early Gastric Cancer (ECG) from diet and lifestyle factors using supervised machine learning algorithms. For this study, 160 healthy individual and 80 cases were selected who had been followed for 3 years (2016-2019), at Civil Hospital, Aizawl, Mizoram. A dataset containing 11 features that are core risk factors for the gastric cancer were extracted. Supervised machine algorithms: Logistic Regression, Naive Bayes, Support Vector Machine (SVM), Multilayer perceptron, and Random Forest were used to analyze the dataset using Python Jupyter Notebook Version 3. The obtained classified results had been evaluated using metrics parameters: minimum_false_positives, brier_score, accuracy, precision, recall, F1_score, and Receiver Operating Characteristics (ROC) curve. Data analysis results showed Naive Bayes - 88, 0.11; Random Forest - 83, 0.16; SVM - 77, 0.22; Logistic Regression - 75, 0.25 and Multilayer perceptron - 72, 0.27 with respect to accuracy and brier_score in percent. Naive Bayes algorithm out performs with very low false positive rates as well as brier_score and good accuracy. Naive Bayes algorithm classification results in predicting ECG showed very satisfactory results using only diet cum lifestyle factors which will be very helpful for the physicians to educate the patients and public, thereby mortality of gastric cancer can be reduced/avoided with this knowledge mining work.

Keywords: Early Gastric cancer, Machine Learning, Diet, Lifestyle Characteristics

Procedia PDF Downloads 112