Current WISE Degree Projects

Project1: Inverse Design of Organic Energy Materials Using Generative AI and Atomistic Simulation

Organic materials offer a vast chemical design space for applications in energy conversion and storage, including organic photovoltaics, photocatalysis, and battery electrodes. However, identifying molecules with targeted properties remains challenging because the number of possible molecular structures is enormous and conventional trial-and-error approaches are inefficient. This project will explore the use of generative artificial intelligence for the inverse design of organic energy materials, where desired material properties are specified first and candidate molecular structures are then generated computationally.

The project will combine generative AI models with atomistic modelling and simulation to create and evaluate new molecular candidates. Depending on the selected application, target properties may include redox potential, optical absorption, excited-state energies, charge-transfer characteristics, molecular stability, or ion-binding properties. Generated molecules will be screened using computational physics methods such as density functional theory and, where relevant, molecular dynamics simulations. The resulting data will be used to assess the physical plausibility and performance of the AI-generated candidates and may also be fed back into the generative workflow to improve subsequent molecular design.

The project will provide practical experience at the interface of artificial intelligence, computational materials science, and molecular energy materials. The overall goal is to investigate how generative AI can accelerate the discovery of organic materials with predefined functional properties and to establish a computational workflow for AI-assisted inverse materials design.

Supervisor: Moyses Araujo, moyses.araujo@kau.se 

Project 2: Impact of Morphology on the Photostability of Organic Photovoltaic Materials

Organic photovoltaics (OPVs) combine lightweight, solution-processable materials with the potential for low-energy manufacturing. While power-conversion efficiencies have increased rapidly, long-term stability remains a major challenge for sustainable deployment. The morphology of the photoactive layer is central to device performance and can also influence photochemical stability by controlling molecular packing, phase separation, interfaces, and interactions with oxygen and moisture. This project will investigate how controlled changes in active-layer morphology affect the photostability of high-performance OPV materials. PM6:Y6 and PM6:PYIT are proposed as model systems, providing a comparison between a benchmark non-fullerene molecular acceptor system and a related polymericacceptor system. Morphology will be modified using either processing additives or interface engineering with self-assembled monolayers (SAMs). The principal route will be selected at the start of the project according to the most scientifically relevant question and the student's progress; the second route may be explored as an extension.

Scientific questions

• How does controlled morphology modification affect the photo-stability of the active layer?

• Do PM6:Y6 and PM6:PYIT respond differently to morphology and interface engineering?

• Can correlations be established between initial film morphology, morphological evolution during ageing, and optical/chemical degradation?

Experimental approach

The student will prepare solutions and spin-coated thin films of pristine materials and selected donor:acceptor blends. Film morphology will be deliberately modified through a selected processing additive or by changing the underlying ITO interface using SAMs. Atomic force microscopy (AFM) will provide direct characterization of surface morphology and quantitative parameters such as roughness and, where appropriate, characteristic domain or aggregate dimensions. Films will then undergo controlled photo-ageing under a solar simulator in ambient atmosphere. UV-Vis absorption spectroscopy and FTIR spectroscopy will be used at selected exposure times to follow electronic and chemical changes and to establish degradation kinetics.

Scope, training and research environment

The core project is intentionally designed to be experimentally feasible while allowing substantial scientific depth. UV-Vis, FTIR and AFM constitute the primary characterization methods. Depending on progress and the student's background, complementary X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) may be introduced with support from experienced researchers. Additional materials or the second morphology-control strategy can similarly be added as advanced extensions rather than mandatory deliverables. The student will be integrated into the research group's scientific activities and will work alongside ongoing research on organic photovoltaic interfaces and self-assembled monolayers. The project therefore provides training across the complete experimental workflow—from solution formulation and thin-film processing to surface/morphology characterization, accelerated ageing, spectroscopy, quantitative analysis, and scientific interpretation. By identifying processing or interface strategies that improve photostability, the project addresses a central sustainability challenge: extending the operational lifetime of emerging photovoltaic materials and reducing material consumption and replacement demand.

Supervisor: Cleber Marchiori, Cleber.Marchiori@kau.se 

Project 3: Modeling and simulation of polymer-polymer-solvent interaction effects: application to organic solar cells

Organic solar cells (OSC) are systems where self-assembly through molecular interactions gives rise to a functional material based on polymer electronics. Understanding the formed multiscale spatial structures (morphologies), arising during the evaporation process, is one key aspect towards getting the desired performance of the material (OSC). But are these structures (spatial morphologies) predictible in a priori fashion? If predicted and computable, then (as when playing with Lego pieces) one can evaluate fast and accurate effective charge transport fluxes. In this project, the morphology’s efficiency will be tested digitally without involving any costly and time consuming laboratory measurements.

Research question

We will study numerically various models describing how morphologies (spatial patterns) form due to interactions between mixtures of two types of polymers and a solvent. We will focus on the simpler case when the solvent evaporation is switched off. Depending of the interest and skills of the candidate, one of the following objectives will be followed:

Objectives

(O1) Use molecular dynamics simulations in GROMACS to compute the interaction parameters needed in the structure of the free energy functional (of Flory-Huggins type) as formulated for the mixture;

(O2) Use finite differences, finite volumes, or finite elements (or something else) to simulate numerically the solution of the corresponding phase-field equations (somewhat resembling the multicomponent Cahn-Hilliard system) describing the time evolution of the mixture; explore which parameter regimes are likely to produce stable morphologies.

Methodology and expected results

Depending on which objective is targeted, a specific methodology will be chosen. We hold in-house expertize with both GROMACS and numerical computation of phase-field type equations; hence, the student can be swiftly introduced to the needed tools. Background material closely related to this topic can be seen here https://iopscience.iop.org/article/10.1088/1361-651X/ade4e6/pdf. More information will be provided upon request. Numerical simulations and morphology vizualizations (in 2D, with physical interpretations) will be produced based on own implementations. Comparisons of the obtained simulation results against laboratory experiments will be explored.

Timeline

The project will take place in the spring semester 2027. The preparation of the project (literature review, first implementations) will be done during the fall semester 2026.

Supervisors: Stela Andrea Muntean, dr. (physics), andrea.muntean@kau.se, Adrian Muntean, prof. dr. (applied mathematics), adrian.muntean@kau.se

Project 4: Estimating numerically the mechanical self-healing capacity – the case of belite-rich cementitious materials

Cracking is one of the primary causes of durability degradation in concrete structures. Cracks provide pathways for water and aggressive chemical species and can significantly reduce service life. Concrete nevertheless possesses an intrinsic ability to partially heal small cracks, known as autogenous self-healing. One important mechanism is the continued hydration of unhydrated cement phases after cracking. In particular, the hydration of C2S (belite) can continue over extended periods and produce additional C-S-H, potentially contributing to crack closure and recovery of transport properties. The influence of cement chemistry on autogenous self-healing, however, remains difficult to quantify experimentally because several processes occur simultaneously. Numerical computations provide opportunities to isolate these mechanisms and investigate the influence of parameters that are difficult to control independently in experiments. This project will therefore develop an upscaled computational model of autogenous self-healing that explicitly considers continued belite hydration and the formation of C-S-H.

Research question

We will study numerically various concrete carbonation models coupled with models describing the hydration of concrete. The following objectives will be followed:

Objectives

(O1) Use asymptotic analysis/homogenization-type expansions to derive an upscaled Kachanov-type damage model that covers this setting;

(O2) Use FreeFEM++ (FEniCS, or something else) to simulate numerically the solution of the corresponding upscaled stationary balance equations (mechanics) coupled with the non-stationary chemistry (mass balances), which describe the time evolution of the overall system. Explore the effect of the reaction kinetics parameters entering belite hydration and carbonation regimes on the self-healing capacity of the material.

Methodology and expected results

We hold in-house expertize with both asymptotic analysis (upscaling) and and numerical computation of evolution equations; hence, the student can be swiftly introduced to the needed tools. Background material closely related to this topic can be seen here https://www.researchgate.net/publication/406983038_Two-scale_modeling_of_self-healing_in_concrete_a_simulation_study#fullTextFileContent. More information will be provided upon request. Numerical simulations of both damage variables (concentration profiles) and local mechanical stresses (in 2D or in 3D, with physical interpretations) will be produced based on own implementations. Comparisons of the obtained simulation results against laboratory experiments will be explored.

Timeline

The project will take place in the spring semester 2027. The preparation of the project (literature review, first implementations) will be done during the fall semester 2026.

Supervisor: Adrian Muntean, prof. dr. habil. (applied mathematics), adrian.muntean@kau.se

Project 5: Sustainable repair and remanufacturing of worn tools and dies using wire arc additive manufacturing

Tools and dies used in manufacturing industries most often undergo localized wear, material loss, and surface damage during service such as forging, extrusion, press hardening, high pressure die casting, etc. Such defects often leading to premature failure of the component before its life expectancy. Wire arc additive manufacturing (WAAM) is a resource efficient manufacturing method, which has capability to produce new components and or repair or remanufacture damaged part by layer-by-layer deposition molten wire feedstock materials. WAAM stands out best out of available additive manufacturing technologies due to cheaper equipment cost, fast production owing to its high deposition rate. Since WAAM offers the possibility of selectively restoring the worn surface regions by depositing new material, repair and remanufacturing by WAAM can extending existing component service lifetime by reusing the part, which eliminates/reduces the need for complete part replacement.

The project will investigate the effectiveness of the WAAM-based repair and remanufacturing die materials (example H13) used hot working applications such as forging, extrusion, press hardening, high pressure die casting, etc., 

The work includes 

• Surface preparation of worn part, deposition of suitable material (optimizing parameter by few trials and errors), and subsequent machining. 
• The repaired tools and dies will be evaluated in terms of deposition quality, metallurgical bonding at the interface between newly deposited region and already existing die region by microstructure analysis (optical microscopy, scanning electron microscopy) and hardness distribution across the interface and the overall performance of the part will be analysed by tensile and wear testing in comparison with the undamaged die material. 
• Then focus will be on the sustainability benefits of the repair and remanufacturing approach. Compare the WAAM repair route with conventional replacement in terms of material consumption, material waste, energy use, processing requirements, and potential extension of service life. 

The project will demonstrate how WAAM can contribute to a circular and resource-efficient manufacturing approach by restoring worn components rather than manufacturing completely new ones.

Supervisor: Sokkalingam Rathinavelu, sokkalingam.rathinavelu@kau.se 

Project 6: Testing of polymers at extreme environmental conditions

Polymer fracture mechanisms change with temperature, strain rate, and stress concentrators. Most data come from uniaxial room-temperature tests at low strain rates, while data at extreme temperatures, complex stress states, and high strain rates are scarce. More sustainable polymer usage requires further experimental campaigns, even for well-established polymer grades. A detailed analysis of fracture mechanisms could enable more durable and efficient designs in the future.

Supervisor: Anton Tkachuk, Anton.Tkachuk@kau.se 

Project 7: NaOH-pretreatment of cellulosic fiber raw materials (saw dust) for binder free adhesion in wood fire pellets

Wood fire pellets are commonly produced from lignocellulosic residues such as sawdust, where sufficient interparticle bonding is essential for mechanical strength and handling stability. This project will investigate how sodium hydroxide (NaOH) pretreatment of sawdust influences binder-free adhesion during pellet formation. The study will systematically examine the effects of pretreatment conditions and pelletization process parameters on the cohesive performance of the resulting pellets. Experimental pellet qualitycharacterization may include pellet density variation/distribution, mechanical strength and durability, moisture response linked tostructural and/or chemical changes in the treated fibers. The overall aim is to identify pretreatment and processing conditions that enhance natural fiber–fiber bonding and improve pellet quality without the addition of external binders.

Supervisor: Magnus Lestelius, magnus.lestelius@kau.se 

Project 8: Sustainable Steel Production: Assessing Scrap Supply, Market Uncertainty, and Logistics Challenges

Increased use of recycled steel scrap is an important pathway toward more sustainable steel production, but it also places growing pressure on scrap supply chains. As major steel producers increase their demand for recycled material, uncertainties may arise regarding scrap availability, sourcing regions, price development, and logistics requirements. This master thesis will investigate how these changing conditions may affect the steel scrap supply chain, with particular focus on Sweden and the broader European market. The work may address questions such as whether future scrap demand can be met domestically, whether sourcing from outside Sweden or the EU may become necessary, and how changing scrap prices and supply conditions could influence logistics strategies. The project will combine supply-chain and market analysis with data collected in collaboration with relevant industrial actors. The overall aim is to identify key risks, bottlenecks, and strategic considerations for developing resilient and sustainable scrap logistics for future steel production.

Supervisor: Per Wide, per.wide@kau.se 

Project 9: Impact of Scrap Origin on Defects and Mechanical Properties in Recycled Steel

The increasing use of recycled scrap in steel production is essential for reducing the environmental impact of the steel industry, but it may also introduce new challenges related to material quality. Compared with steels produced through conventional routes, recycled steels can exhibit greater variability in chemical composition and impurity content depending on the origin and quality of the scrap feedstock. This may influence the formation of defects and, consequently, the mechanical performance of the final material. This master thesis will investigate steels produced from different scrap streams in order to identify characteristic defects and examine whether these can be correlated with scrap origin and composition. Experimental characterization may include microstructural analysis, defect identification, chemical analysis and mechanical testing. The overall aim is to improve the understanding of how scrap quality affects steel performance and to provide knowledge that can support more reliable and sustainable use of recycled material in future steel production.

Supervisor: Abdulbaset Mussa, abdulbaset.mussa@kau.se