Research projects

Despite its upcoming importance as storage reservoirs in the future Hydrogen society, the migration of H2 through the Earth’s crust is poorly understood and more detailed understanding of transport and interaction mechanisms is required to meet safety requirements concerning geological storage of hydrogen in populated areas. Simulations and permeability measurements need experimental validation to perform well and the current approach is to utilize X-ray microtomography scans for detailed mapping of the microstructure and subsequently couple the structure with flow simulations. Lab-based X-ray microtomography (Zeiss Xradia 620 Versa) will be used as a step-in system and to prepare for measurements at MAX IV. By the end of this project we expect to have developed a test environment for detailed studies of gas permeability. Eventually, experiments will be performed at ESS where the combination of X-rays and neutrons promises good contrast of both H2 and the matrix.  

If we could mimic nature’s use of metals for harvesting sunlight, energy conversion, and chemical synthesis it would eliminate the need for fossil fuels and greatly increase the possibilities of green chemistry. These reactions are based on challenging redox reactions by high-valent metal clusters in proteins. To understand and mimic this chemistry it is of central importance to know the geometric and electronic structures of the metal core as well as the protein ligand environment for these reactive intermediates.

In this project we combine serial X-ray crystallography with X-ray spectroscopy (XAS/XES) on proteins in-solution and in-crystal to determine electronic and atomic structures of key intermediates in enzymes utilizing dinuclear metal sites for some of the most challenging catalysis in nature, for example methane monooxygenase and ribonucleotide reductase. The results will be of interest for both basic and applied science in health and biomimetic catalysis.

Water treatment is an emerging application for nanocellulose, driven by its high surface area, versatile surface chemistry and nanostructured morphology. The current project will aim to answer different research questions related to structural and chemical aspects of nanocellulose based water treatment using Max IV facility.  We will focus on i) orientation and interfacial structure during 3D printing of nanocellulose hydrogel filters ii) chemical states during in situ synthesis of nanocellulose based hybrids and iii) structural changes in nanocellulose based hybrids during water treatment. Another important outcome of this project will be the establishment of long-term collaborative networks between SU, MAX IV, RISE, Alfa Laval AB, and the training of scientists in the collaborative environment.

This project aims to synergize forestry management with sustainability. The goal is to understand how fungal communities influence mobilization of Fe and OC from forest soils. In the background are increases in export of Fe and OC to surface waters resulting in severe OC loss. Coniferous afforestation contributes to these trends, e.g. mobilization of Fe and OC is enhanced under mature spruce forests. This may link to the fungal community, where brown-rot fungi dominate wood decomposition in coniferous forests. Many brown-rot fungi secrete extracellular metabolites that reduce FeOOH, generating Fe²⁺, which then produce highly reactive hydroxyl radicals that drive decay of organic matter. We expect that differences in fungi-induced biogeochemistry impact which components of wood that are degraded and remain in the soil. Synchrotron-based imaging and spectroscopy of wood and soil solution will monitor the degree of morphological and chemical change during fungal ingrowth. By integrating experimental and observational efforts we can reveal which process/es underpin transformations and fluxes observed in the field.

The goal of this PRISMAS project is to develop and apply methods that can accelerate development of antiviral and anticancer drugs. We will use structure-based drug discovery to identify inhibitors of viral proteases from SARS-CoV-2 and DNA glycosylases involved in cancer. Computational design of novel chemical libraries combined with crystallographic fragment screening will identify starting-points for inhibitor development. The fragment libraries will be designed to enable hit elaboration by using commercial libraries containing billions of compounds. By using this approach, inhibitor development based on structure-based design will be faster than ever before. We will also use machine learning combined with virtual screens to search for inhibitors in the largest commercial chemical library available (>34 billion molecules). By identifying relevant regions of chemical space with machine learning, we will improve the efficiency of virtual screening and identify potent enzyme inhibitors. We anticipate to identify potent inhibitors of both viral proteases and DNA glycosylases and their effects will be evaluated in cell assays.

The liquid-like properties of membranelles compartments enables them to rapidly assemble, disassemble, and concentrate components. Through liquid-liquid phase separation (LLPS) cells have evolved a process through which a transient and high level of spatiotemporal control of biochemical processes can be achieved. Intrinsically disordered proteins/regions (IDPs/IDRs) are important mediators of LLPS. The function of the former can be regulated through phosphorylation, and then induce changes in conformation, dynamics, and intra- and inter molecular interactions. Phosphorylated IDPs have received increased attention in recent years and their role in LLPS has not yet been completely understood. The aim of this project is to understand the underlying physics and role of phosphorylation on LLPS induced by IDPs. For this purpose computer simulations on both the atomistic and coasre-grained level will be used in combination with SAXS, including stop-flow technique, approximately a ratio of 75:25. This project is in collaboration with Astra Zeneca, Göteborg, Sweden, and the Co-SAXS team at MAX IV.

X-ray crystallography has traditionally been the prime source of structural information of biological macromolecules. Such information is essential for the understanding of biomacromolecules and it is mandatory for any rational modification of these molecules, e.g. by mutagenesis or drug development. Recently, the development of powerful X-ray sources has opened the opportunity to collect series of structures in dynamic events or reactions using serial crystallography methods. A challenge for these methods is to interpret the data. Since synchronisation of the dynamic event is never perfect, the collected data typically reflect a mixture of structures, e.g. the reactant, product and intermediate states of a reaction, and it is a challenge to sort out what is really seen for the relatively poor resolution of biomacromolecules. Normally, the structures are interpreted as a mixture of states with non-unity occupancies, using empirical restraints to ensure that the structures make chemical sense. In practice, the results are often biased by what the crystallographer hope to see. Therefore, there is a need for more strict procedures for the refinement of time-resolved crystallographic structures. We will employ the quantum-refinement procedure developed in our group, which provides an ideal solution for mixtures of several states. When the electron density is ambiguous, quantum mechanical calculations give an unbiased and accurate interpretation of the density. The method will be combined with kinetic modelling of the reaction to provide an unbiased interpretation of the structure. An important part is to make the method available for any crystallography user at MAX IV.

Today, myocardial infarctions (heart attacks) and strokes are the largest cause of mortality in the world. Early identification of patients with vulnerable plaques is key to prevent plaque rupture. However, interpretation of clinical diagnostic images from ultrasound and MRI can be difficult. Improvements in diagnostic methods will allow for faster characterisation of vulnerable plaques and lead to better treatment. Therefore, it is significant and still unexplored to examine the potential of using multiple X-ray imaging techniques including X-ray phase imaging for the diagnosis of vulnerable plaques.

The clinical standard for characterisation of explanted plaques is histology, where the tissue sample is sliced to thin sections, stained and imaged in a microscope. Unfortunately, in this process, important information about three-dimensional morphology is lost in this process. Recent studies with synchrotron radiation have allowed us to image 3D structures such as e.g. the vasa vasorum of a carotid plaque.

Our goal is to establish an imaging routine for carotid plaques from the bio-bank, using both a custom-built micro-CT in our own lab, and synchrotron radiation at MAX IV. We will use the DanMAX beamline to image the regions of interest in the carotid plaque, using synchrotron based micro-CT. Subsequent, the samples will be imaged with conventional histological methods, for gold standard comparison.

In this project, we will combine phase-contrast x-ray imaging with mono-chromatic and spectral micro-CT for volumetric element mapping in the carotid plaque.

Please see a detailed description of the project here: PhD Project overview_Andersson.pdf

Project summary:

Proteins rearrange their structures according to predefined patterns that are encoded into the amino acid sequence, and hence have developed throughout evolution.

Determination of such structural dynamics and the corresponding time scales is critical to understand the biological function of proteins. In this project, we will develop a time-resolved X-ray solution scattering approach at the CoSAXS beamline to track ATP-dependent protein dynamics in real time. The structural interpretation will be obtained using supercomputer-based molecular dynamics simulations. We aim to determine kinetics and structural transition states of ATP-driven P-type ATPase membrane proteins. In particular, we will characterize regulation by membrane lipids and protein internal domains. The results will show structural rearrangements involved in regulation of ion transport, identify the time scales involved, and potentially provide better understanding of associated diseases.

Radiation therapy is commonly used in cancer treatment, in which the main mechanism for killing cancer cells is DNA double-strand break. One problem in radiation therapy is the damage of healthy tissue. A possible solution to this is radiosensitization of tumor cells, i.e. to introduce high Z atoms into the target area. By tuning the radiation to an absorption edge of the high Z atoms, this would lead to a much more localized dose. By studying prototype biomolecules with high Z atoms using synchrotron radiation the details of these processes can be illuminated, i.e., fragmentation and the link to x-ray or Auger emission. The newly commissioned ICE setup allows pinpointing fragmentation arising from specific ionization events, and correlating these. The TRISS electrospray ionization source for biomolecules combined with the ion-trap is another essential piece of equipment for this project which both enables delivery of single biomolecules.

The mechanism behind stabilization of solid-state formulations of biologics by amorphous carbohydrates and the relation to hydration is still under debate after decades of research.

The goal is to study interactions of proteins and probiotics with excipients and residual water in solid-state formulations. We propose SAXS/WAXS experiments for studying the effect of substitution of water by carbohydrate excipients in formulations of biologics. We will investigate structural changes in proteins and probiotics in the presence of excipients during combined heat and moisture treatment. Moreover, we propose to use X-ray imaging for investigation of structure and distribution of components in solid-state formulations of proteins and probiotics. The results obtained in this project will be used to optimize the design of solid-state formulations of biologics.

Please see a detailed project description here: PhD Project overview_Moons.pdf

Organic solar cells (OSC) have recently reached power conversion efficiencies up to 18% mainly thanks to the synthesis of new high-performance electron-donor molecules and non-fullerene electron-acceptor molecules. The remaining challenge is to increase the lifetime of OSCs. Photodegradation, in particular photo-oxidation in presence of oxygen and water vapor, of the molecular semiconductors that make up the photoactive layer is a major concern.

To study the photo-induced degradation of the components, we will, first, study intentionally exposed solution-coated thin films of selected conjugated molecules and their blends to simulated sunlight in air for increasing lengths of time. The changes in composition and electronic structure will be measured by valence band and core-level photoelectron spectroscopy (XPS) and near-edge X-ray Absorption Fine structure (NEXAFS) spectroscopy at C1s-, N1s-, O1s and other relevant X-ray absorption edges, as well as by resonant photoelectron spectroscopy. The latter is a unique technique to probe the contributions of specific parts of the molecule to the valence band structure, which is available at the FlexPES beamline at MAX IV. The 2D resonant emission maps will reveal which moieties are affected by the photodegradation, providing guidelines for the design of more photostable materials.

Secondly, we will use ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) to follow selected degradation processes in-situ in controlled gas (mixture) environments. For this purpose, we aim at using an ambient pressure beamline, such as SPECIES at MAX IV.  In-situ measurements will reveal the degradation kinetics and its dependence on the environment.

The outcome of this study will contribute to a better understanding of the electronic structure of these state-of-the art molecular semiconductors and the photodegradation mechanisms that limit the operational lifetime of OSCs. This understanding will provide guidelines for mitigation of photo-induced degradation and pathways towards more durable organic solar cells.

Please see a detailed project description here: PhD Project overview_Timm.pdf

Today’s electronic devices are downscaled to a size of a few nm, and their device performance is typically determined by materials science properties of atomically thin surfaces and interfaces. This is even more valid for complex next-generation device structures such as tunnel field effect transistors (FETs), ferroelectric FETs, or resistive memories, which are strongly needed for realizing neuromorphic networks and energy-efficient internet-of-things applications.

In this project, we will study interfaces and understand physical mechanisms of such novel semiconductor devices, even by in situ experiments during device operation. We will use X-ray based spectroscopy methods at MAX IV and other European synchrotron facilities, complemented by lab-based microscopy techniques. This will be realized in close collaboration between the Division of Synchrotron Radiation Research and the Nano Electronics group at Lund University as well as researchers at MAX IV, especially the FlexPES beamline.

Understanding the atomic level behaviour of working catalytic surfaces is a key challenge for design of novel catalysts. Even for what appears to be steady state conditions, the catalyst structure and chemical composition – and thus reactivity and specificity – fluctuates in time in response to the instantaneous gas-mixture, pressure and temperature. Therefore, methods that can access the temporal behaviour of a catalytic system with ms-µs time-resolution during ongoing reactions must be established.

In this PhD project we will develop advanced instrumentation and methods for time-resolved in-situ measurements of catalyst materials using gas-composition, pressure, and temperature pulse pertubations. Combining this methodology with ambient pressure x-ray photoelectron spectroscopy we will focus on two key reactions: Oxidation of C_yH_x molecules and CO₂ reduction. Catalyst structure dynamics with focus on segregation and oxidation and how this affect catalyst function will be studied.

Atomic layer deposition (ALD) is one of the most important technologies for thin film growth, in the semiconductor device technology, but increasingly also in areas such as catalysis, fuel cells, batteries, etc. ALD is based on alternating short exposures on the ms to s timescale of a support material to different precursors that adsorb and react in a self-limiting manner. Using operando spectroscopy in the form of ambient pressure XPS (APXPS) and ambient pressure XAS (APXAS) and theoretical modelling we will investigate the surface chemistry underlying ALD. We will use the SPECIES and HIPPIE beamlines, and we will implement the method of stroboscopic operando spectroscopy recently developed at MAX IV for catalysis investigations (Knudsen et al., Nature Communications 12 (2021) 6117) for ALD. In this way, we will be able to gain unprecedented time resolution in the observation of ALD. The experimental studies will be combined with theoretical modelling of the studied ALD processes.

Materials incorporating multiple metal elements are active components in catalysts and electrocatalysts used in energy applications, but their complexity poses challenges for characterization under operando conditions. Hard X-ray spectroscopy provides element-specific information in gas and liquid environments, but the measurements can be difficult to interpret. Simultaneous diffraction measurements can help disentangle overlapping spectral features, and use of diffraction signals to collect spectroscopic information allows detailed analysis of chemical states at different sites in a crystal structure, though an advanced technique called DAFS. In this project, we will combine grazing-incidence XAFS, XRD, and DAFS at the Balder beamline to study the structures of 2D mixed-metal oxides under gas and electrochemical conditions. The ultimate goal is to relate the dynamic atomic-scale structure of these materials to their performance, enabling development of better catalysts in the future.

Capturing nanoscale fluctuations and ion mobility in electrolyte solutions can provide new insights in the design of clean energy storage and conversion systems. This project aims to develop and implement X-ray Photon Correlation Spectroscopy (XPCS) for probing nanoscale fluctuations of electrolyte solutions at MAX IV.

The goals are to (a) implement data acquisition from a new microsecond detector at MAX IV,(b) integrate XPCS data analysis pipelines and (c) demonstrate proof-of-concept experiments for probing nanoscale fluctuations and ion mobility in electrolyte solutions. The PhD student will learn about detector technology and be involved in X-ray experiments at MAX IV, as well as at other X-ray synchrotrons worldwide. Knowledge of data science analysis and high-performance programming methods is a key skill that the student will develop during this PhD, with broad applicability both within the academic and industry sectors.

Please see a detailed project description here: PhD Project overview_Brant.pdf

Energy storage devices such as lithium-ion batteries are exquisitely complex chemical systems with multiple components interacting in ways dependent on the operating conditions. The intertwined reactions subsequently create changes that manifest over multiple length and time scales. This project will utilize combined operando X-ray diffraction and X-ray absorption spectroscopy during electrochemical cycling of batteries to gain a multi-perspective insight into the mechanisms responsible for aging and degradation in lithium-ion batteries. This will be achieved through formulation of robust data analysis routines from raw data towards physical and chemical observables. Therefore, a profound basis for future automation in data analysis will be created, facilitating increased engagement of researchers from academia and industry with battery studies at synchrotron facilities.

Controlling catalysis at the molecular level, at the level of atoms and electrons, is key to finding new ways to convert the energy of the sun into storable forms of energy. This requires a fundamental understanding of the photo-induced physical and chemical processes in molecules and materials and this is what we aim at. Within this project we will develop time-resolved X-ray spectroscopy capabilities with novel data-acquisition and detection schemes employing modern detectors and high-speed counting electronics. With our European collaborators and partners, we will work on photochemical C-H activation and photocatalytic CO₂ reduction and watch in real time of chemical transformations how the energy of the sun is transformed into chemical energy.

Thin film solar cells (TFSC) offer sustainable solution to energy conversion and possibilities to be used in high-efficiency devices (tandem solar cells). A key challenge in TFSC is the understanding of the atomic and chemical structure and their surfaces/interfaces and how they change during fabrication processes or operation, which can limit their performance. The aim of the project is to obtain a fundamental understanding of the atomic and chemical structures in TFSC under processing conditions or outdoor relevant environments. In particular, AP-XPS at the Species beamline at MAX IV will be employed to study: i) thin film growth by atomic layer deposition; ii) annealing dynamics and surface chemistry of absorbers and related interfaces; iii) stability under outdoor relevant environments and operating conditions, i.e., temperature, humidity, oxygen. The synchrotron measurements will be complemented by advanced device characterisation at the Ångstrom Solar Center (UU) allowing correlations between structural properties and device performance and will open up new directions on how to optimise the TFSC and ultimately design better solar cells.

The aim of the project is to study the fundamental physics of topological behaviors of metal films on semiconductors. In such systems, film morphology depends on topological coupling between films and substrates. The quantum confinement of the systems is characterized with the interface spin coupling between the film and the substrate.

One topic is the Ag layers grown on Sn/Ge(111)-√3*√3, which has a transition from √3*√3 to 3*3 at low temperature. The STM images showed that even at room temperature the quasi 3*3 and 2√3*√3 phases co-exist on the surface upon deposition. These data clearly point towards a topological coupling of the spin-polarized surface of Sn/Ge(111)-√3*√3with incoming Ag atoms. Other closely related systems are Pb/Ge(111)-√3*√3, Sn/Si(111)-√3*√3, and Pb/Si(111)-√3*√3.

The project is mainly of fundamental character, but may have an impact on the applications in ambient environment. The main experimental techniques are STM, spin-resolved ARPES, and NEXAFS.

The next generation polycrystalline nickel-base superalloys for application in highly demanding environments, such as aero-engines, or heat exchangers will not only reduce the fuel consumption but also the amount of NOx emission. One major problem is, however, that high-temperature resistance superalloys frequently end-up in a composition that are sensitive for crack formation. It may occur during heat treatments, or in the manufacturing process where intragranular γ’-precipitates formed. Initially these precipitates are fully coherent, or semi-coherent with the matrix of the alloy, which may result in misfit strains. And consequently, if the density of the nucleated precipitates is larger than the matrix phase, all individual grains are contracted, and severe strains in the grain boundaries appear. This phenomenon is known as Strain Age Cracking (SAC) for the industry.

Here, the proposed project aims to increase the understanding of SAC by in-situ measuring the strain field of individual γ’-precipitates embedded in a metallic γ-matrix by Bragg coherent diffraction imaging for various temperatures, precipitate sizes, and alloy compositions.

The experimental results are important, not only for understanding the role of misfit strains on precipitation but also for calibrating and validating numerical models acting on the same length scale, e.g., phase field crystals. These results, from the nanometer scale, will be used in a larger campaign where the aim is to understand the SAC phenomenon on several length scales, from the individual particles on the nanoscale up to the micrometer scale where the cracking takes place.

The main supervisor will be Associate Professor (docent) Martin Fisk, Materials science and applied mathematics, Malmö University.The project will jointly be with NanoMax.

Trees grow to considerable heights owing to the presence of lignin that reinforces plant cell walls and provides the living plant with water transport and barrier properties.  Lignin nanoparticles (LNPs) form from amphiphilic lignin molecules with carboxylic acid and phenolic hydroxyl groups. These molecules can chelate and reduce metal ions, which is useful in various applications like water purification and ion exchange systems. However, it is unclear how multivalent metal ions dynamically interact with lignin and how this affects LNP aggregation and network structure formation. This project aims to study the impact of metal ions on LNP formation using time-resolved SAXS measurements in levitating drops and microfluidic channels at CoSAXS. By doing so, the project seeks to establish a mechanistic understanding and control over the formation of multifunctional lignin-metal hybrid particles and their utilization in bio-based composite materials.

Using CO₂ as a feedstock to produce energy resources and chemicals instead of emissions to the atmosphere would reduce our impact on global warming and dependence on fossil-based carbon sources. Copper is the only known metal that electrochemically converts CO₂ to hydrocarbons, but the process has yet to be fully understood. Our study aims to develop a fundamental understanding of the reaction mechanism, which intermediates are involved in different reaction steps, and how they bind to the catalyst. We focus on different formulations of copper as an electrode. For unknown reasons, some of these may give a high selectivity for the desired product ethylene over the unwanted greenhouse gas methane. What determines this and how it can be optimized is a significant challenge for the attack. With the methods we now have available, this is within reach. This project thus has the potential to mitigate our impact on climate change and secure our access to energy in the fossil-free future.

Corrosion causes materials to degrade and economic and environmental factors therefore motivate a search for corrosion resistant materials. A specific area of interest is metallic materials found in fuel cells and electrolysers for hydrogen production, which are exposed to a harsh environment where corrosion is a risk. The understanding of the boundaries between materials and surrounding environments at the atomic scale and under electrochemical control is essential to develop new corrosion resistant materials. In this project photoelectron spectroscopy and related techniques will be used to follow corrosion at an atomic level while it is taking place.

The project is a collaboration between Alleima, Swerim and Uppsala University and is linked to the HIPPIE beamline at MAX IV. The project will deliver a fundamental understanding of the corrosion process in coatings of complex alloys, which is particularly important for the design of new types of alloys with high corrosion resistance.

Constant increase in global population requires large-scale synthesis of NH3 as a feedstock to fertilizers. Reducing N2 to NH3 in aqueous media under ambient conditions and an external voltage, i.e. electrocatalytic nitrogen reduction reaction (ENRR), has been identified as a potential solution. During ENRR, NH3 is produced by activation of N2 and using water as H2 source. Transition metal nitrides have emerged as potential catalysts for ENRR following the Mars-van-Krevelen (MvK) mechanism. But recent results suggest the surface formation of metal oxynitride, which is against previous reports. The project aims to identify key mechanistic steps during ENRR on metal nitrides by monitoring the oxidation state of metal and the potential oxygen formation. This will be achieved by using in situ ambient-pressure X-ray photoelectron spectroscopy (APXPS), X-ray absorption fine structure (XAFS) spectroscopy at MAX IV. It will be generalized to electrochemical synthesis of hydrocarbons.

Please see a detailed project description here: PhD Project overview_Curbis.pdf

The project aims to generate, develop and study future concepts in the generation of ultra-short pulses in linac based sources. A number of different techniques have been proposed involving very strong electron pulse compression, Free Electron Laser (FEL) based techniques or a combination of compression and FEL schemes. The proposed project will start by exploring the capabilities in current accelerator and FEL systems. With focus on electron beam pulse compression and how the beam properties can be retained and requirements on suitable diagnostics. From this, new concepts for even shorter pulses, 100s of attoseconds, using FEL techniques will be studied and developed.