Blar i NTNU Open på forfatter "Gupta, Mayuri"
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Mechanisms and Reaction Pathways in MEA Degradation; A Computational Study
Gupta, Mayuri; Vevelstad, Solrun Johanne; Svendsen, Hallvard Fjøsne (Journal article; Peer reviewed, 2014)The mechanistic details on formation of HEGly and HEPO in MEA degradation are studied using the ab initio and density functional theory methods. The energetics of various pathways leading to formation of HEGly and HEPO are ... -
Modeling Differential Enthalpy of Absorption of CO2 with Piperazine as a Function of Temperature
Gupta, Mayuri; Silva, Eirik Falck da; Svendsen, Hallvard Fjøsne (Peer reviewed; Journal article, 2022)Temperature-dependent correlations for equilibrium constants (ln K) and heat of absorption (ΔHabs) of different reactions (i.e., deprotonation, double deprotonation, carbamate formation, protonated carbamate formation, ... -
Solvent Characterization for Post Combustion CO2 capture using Molecular Modeling
Gupta, Mayuri (Doktoravhandlinger ved NTNU, 1503-8181; 2013:220, Doctoral thesis, 2013)The increase in greenhouse gases in the atmosphere presents has led to an unprecedented warming of the earth and thereby poses serious threats to the environmental and human health. Mitigation of this climate change has ... -
Understanding Carbamate Formation Reaction Thermochemistry of Amino Acids as Solvents for Postcombustion CO2 Capture
Gupta, Mayuri; Svendsen, Hallvard Fjøsne (Journal article; Peer reviewed, 2019)The carbamate stability constant for a data set of 10 amino acids, having potential for being postcombustion CO2 capture (PCC) solvents, has been calculated using various implicit and explicit solvation shell models. This ...