(AI) and machine learning (ML) for materials discovery while speeding up the process
beyond conventional trial-and-error techniques

Starts:  04 February 2026  16: 00

Ends:   04 February 2026   17:00

Central Africa Time (CAT)

Speaker:

Prof. Malik Maaza

UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies,  University of South Africa

Nanosciences African Network (NANOAFNET), Materials Research Dept.,

iThemba LABS-National Research Foundation of South Africa, South Africa.

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Abstract:

Climate change challenges and the pressure on the Earth’s crust mineral resources require the discovery of novel and frontier-type compounds. These latter should exhibit diverse multifunctionalities conjugated with a minimum of energy consumption, both during their conception and usage.

Because the number of compounds that can be created from the elements in Mendeleev's periodic table is practically endless and not restricted to the 63 elements initially classified, it is impossible to provide an exact number. A single element, such as carbon, can be used to construct molecules of varied lengths, while other elements can be combined in almost infinite ways to generate distinct substances. Elements can also form numerous compounds.

By employing algorithms to evaluate enormous datasets, spot trends, and forecast novel material properties, artificial intelligence (AI) and machine learning (ML) are revolutionising materials discovery and speeding up the process beyond conventional trial-and-error techniques. These technologies accelerate the discovery of new materials for a variety of applications by enabling high-throughput screening of candidate materials, computational design of materials with specific features, and autonomous experimentation.

Using High Performance Computational Capabilities (HPCC), this contribution reports a set of examples related to the Energy–Water–Health–Food security nexus, in line with the U.N. SDGs landscape. This includes (i) the conversion of CO₂ to multifunctional nanoscaled carbonates [1], (ii) a new generation of nanofluid coolants for heat management [2–3], (iii) smart nanocoatings for green air conditioning [4], and (iv) bio-inspired nanomaterials for water decontamination.

References:

[1] “Room temperature bio-engineered multifunctional carbonates for CO₂ sequestration and valorization”, M. Maaza et al. https://www.nature.com/articles/s41598-023-42905-5

[2] “Remarkable thermal conductivity enhancement in Ag-decorated graphene nanocomposites based nanofluid by laser liquid–solid interaction in ethylene glycol”. https://www.nature.com/articles/s41598-020-67418-3

[3] “A novel approach for engineering efficient nanofluids by radiolysis”. https://www.nature.com/articles/s41598-022-14540-z

[4] “Towards Room Temperature Thermochromic Coatings with controllable NIR–IR modulation for solar heat management and smart window applications”, M. Maaza et al. https://www.nature.com/articles/s41598-024-52021-7