Upcoming computational training starts on 9th september, 2025...

Overview...

welcome to the Kwawu Computational Group. Our research focuses on using advanced computational methods such as Density Functional Theory (DFT), Molecular Dynamics (MD), and Machine Learning (ML) to explore and optimize materials and chemical processes. We study coordination materials and reticular chemistry to transform waste like CO₂ and biomass into valuable products, addressing challenges in renewable energy, environmental remediation, and healthcare.

By modeling processes like surface diffusion, drug delivery, and catalytic reactions, we design novel materials and efficient catalytic surfaces, bridging computational and experimental chemistry to drive innovation in sustainability and technology.

Catalytic degradation and reforming pathways of guaiacol (lignin monomer) on Ru and Ni modified Cu (111)

Lignin is a great sustainable source of fine aromatic compounds, which requires catalytic biomass pyrolysis (degradation) and subsequent reformation (upgrade) of oils into useful deoxygenated compounds. The adsorption and selective degradation of guaiacol, a predominant bio-oil monomer, and a model compound, was studied using the density functional theory (DFT) method on Cu (111) and its modified Ru and Ni bimetallic surfaces. The defect formation energies of Ru and Ni impurities with Cu (111) surfaces and guaiacol's binding energies were investigated. Comparing Cu (111) alloy with Ru and Ni, as well as with their deposited counterparts, at 1 ML impurity concentrations, our results show that alloying is favored over deposition. Ni-deposited surface forms chemical bonds with guaiacol, while physisorption is observed on the other surfaces. In most cases, dehydrogenation occurs via the loss of hydrogen from the hydroxyl group, except on the Ru-alloyed surface. Ni-alloy provides a special surface for overcoming the high catalytic generation of catechol from guaiacol by favoring anisole formation and hindering catecholate formation.

[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study

The relevance of spiro heterocycles in the biomedical sector is enormous. This computational work extensively investigates the stereo-, regio-, chemo-, and site- selectivities of the [3 + 2] cycloaddition reaction of disubstituted-3-benzylidene succinimide (3-BS) with C, N-disubstituted nitrile imines derivatives for the formation of spiro heterocycles. This study employs the B3LYP, B3LYP-D3, M06, M06-2X, and MPWB1K hybrid density functional calculations with the 6-311G(d, p) basis sets. Various computations show that the attachment of the nitrile imine across the olefinic functionality of the disubstituted-3-BS has relatively lower barriers compared to the carbonyl functionalities present. Generally, electron-releasing groups on disubstituted-3-BS increase the activation barriers, whereas electron-withdrawing groups significantly reduce the activation barrier. The GEDT values predicts a low polar character for the [3 + 2] Cycloaddition reaction. Results from local and global parr functions calculations are in accordance with the selectivities and energetic trends observed.

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