“In situ study of the parameters quantifying the corrosion in ballast tanks and an evaluation of improving alternative”. de Baere K, Verstraelen H, Lemmens L, Lenaerts S, Potters G, (2011)
Abstract: An in situ study of more than 100 ballast tanks of merchant marine vessels looks to the corrosion process in these tanks from another perspective. The developed corrosion model shows major similarities with earlier studies based on laboratory experiments. The field work exposes the influence of ship construction parameters such as land of construction, coating type and the presence of sacrificial anodes on the corrosion process in the ballast tanks. Possible alternatives for vessels constructed with ordinary grade A steel and coated according to IMO PSPC standards are presented, even though further research is required to come to final conclusions.
Keywords: P3 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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“Functional imaging to predict treatment success of mandibular advancement devices in sleep-disordered breathing”. de Backer J, Vanderveken O, Vos W, Devolder A, Verhulst S, Verbraecken J Antwerpen, page 141 (2008).
Keywords: H3 Book chapter; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW)
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De Backer J (2023) The versatile nature of cytoglobin, the Swiss army knife among globins, with a preference for oxidative stress. XVIII, 232 p
Abstract: Since its discovery 20 years ago, many studies have been performed to gain insight into the functional role of cytoglobin (Cygb). However, Cygb has been proven to be a promiscuous protein. Yet, there is a consensus that Cygb is a cytoprotective protein involved in redox homeostasis. CYGB is a ubiquitously expressed hexacoordinated globin that is highly expressed in melanocytes and is often found to be downregulated during melanocyte-to-melanoma transition. In Chapter III, we investigated the molecular mechanism through which CYGB could be involved in redox regulation. Here, we showed that CYGB contains two redox-sensitive cysteine residues and that the formation of an intramolecular disulfide bridge resulted in the heme group becoming more accessible to external ligands. This supports the hypothesis that Cys38 and Cys83 serve as sensitive redox sensors. In Chapter IV we showed that CYGB mRNA and protein levels were elevated upon exposure to hypoxia. Interestingly, this upregulation was most likely HIF-2α-dependent. We propose that in melanoma, HIF-2α, rather than HIF-1α, positively regulates CYGB under hypoxic conditions in a cell type specific way. In Chapter V, the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels was investigated. We confirmed that NTP endows cytotoxicity that induces cell death through apoptosis and that this was mediated through the production of ROS. Moreover, we showed that CYGB protects melanoma cells from ROS-induced apoptosis by the scavenging of ROS. Interestingly, CYGB expression influenced the expression of NRF2 and HO-1. We identified the lncRNA MEG3 as a possible mechanism through which NRF2 expression and its downstream target HO-1 can be regulated by CYGB. In chapter VI, increased basal ROS levels and higher degree of lipid peroxidation upon RSL3 treatment contributed to the increased sensitivity of CYGB knockdown G361 cells to ferroptosis. Furthermore, transcriptome analysis demonstrates the enrichment of multiple cancer malignancy pathways upon CYGB knockdown, supporting a tumor-suppressive role for CYGB. Remarkably, CYGB expression regulation was identified as a critical determinant of the ferroptosis–pyroptosis therapy response. This suggests that CYGB is involved in the regulation of multiple modes of programmed cell death. FInally, we sought to delineate the RONS that are responsible for plasma-induced ICD. Our results highlight the importance of the short-lived species. Furthermore, we are first to demonstrate that NTP-created vaccine is safely prepared and offers complete protection. Moreover, we provide conclusive evidence that direct application of NTP induces ICD in melanoma.
Keywords: Doctoral thesis; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES)
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de Backer A (2015) Quantitative atomic resolution electron microscopy using advanced statistical techniques. Antwerpen
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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de Aquino BRCHT (2018) Carbon nanotubes and graphene based devices : from nanosensors to confined water. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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de Aquino BRCHT (2018) Carbon nanotubes and graphene based devices : from nanosensors to confined water. 161 p
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“Molecular spectroscopy study of human tooth tissues affected by high dose of external ionizing radiation (caused by the nuclear catastrophe of the Chernobyl plant)”. Darchuk LA, Zaverbna LV, Worobiec A, Van Grieken R page 349 (2012).
Keywords: H1 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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Daems E (2021) Shaping up oligonucleotides : aptamer-target recognition investigated by native mass spectrometry. 235 p
Abstract: Aptamers are short, synthetic DNA or RNA molecules that are characterized by a specific 3D conformation which enables specific target recognition. Aptamers are promising tools in many application fields from sensing to therapeutics. One of the major challenges in the aptamer field is understanding the relationship between the sequence and what determines the higher-order structure and specific interactions with targets. Therefore, this PhD thesis focuses on the use of different mass spectrometry (MS) based approaches to characterize aptamers and their interactions. Several of these approaches are already widely applied to study other biomolecules, such as proteins, but are still largely unexplored for aptamers and oligonucleotides in general. A first focus was put on obtaining information on the higher-order structure and conformational stability of aptamers using a combination of MS and with ion mobility (IM) spectrometry by performing collision-induced unfolding (CIU) experiments. CIU was shown to hold great promise to analyze the conformational dynamics and gas-phase stabilities of aptamers. Next, the capabilities and limitations of native IM-MS for the analysis of noncovalent interactions of aptamers were demonstrated. The conformational behavior and interactions of cocaine-binding aptamers were studied and it was found that relative binding affinities of aptamers that only differ slightly in sequence and structure can be determined using native MS. Moreover, native IM-MS allowed the detection of small conformational changes upon binding of a target, which were found to be dependent on the binding mode of the aptamer. An adaptive binding mechanism was suggested for flexible aptamers that require more reorganization upon binding. In the final part of this thesis, the importance of thoroughly characterizing and validating aptamer-target interactions before using them in an application was emphasized. Moreover, the gathered insights were applied in our own development of a proof-of-concept aptamer-based sensor. This was shown by investigating the interactions of ampicillin aptamers which were found to not bind the target they were selected for in the first place. A multi-analytical approach combining complementary techniques was used for this purpose since no single technique is generally applicable to characterize all aptamers and their interactions and to obtain a comprehensive picture of the aptamer-target interactions. Furthermore, such multi-analytical approach was used to characterize a testosterone-binding aptamer while developing an aptamer-based electrochemiluminescent sensing strategy for this target. This shows the importance of native MS, in combination with other techniques, to thoroughly understand the aptamer-target interactions in the development of a designed application.
Keywords: Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Dabaghmanesh S (2017) Atomistic modeling of the structural and electronic properties of Cr-based oxides and their potential application as TCO materials. Antwerpen
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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da Costa DR (2015) Transport and confinement in monolayer and bilayer graphene nanostructures with different edges, interfaces and potentials. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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d' Hondt H (2011) Characterization of anion deficient perovskites. Antwerpen
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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Cui Z (2021) Experimental and theoretical study on SF6 degradation by packed-bed DBD plasma
Abstract: Sulfur hexafluoride (SF6), as a man-made gas, is widely used in power industry, semiconductor industry and metal-processing industry. However, SF6 is a greenhouse gas and its global warming potential is 23500 times that of CO2. Besides, SF6 is very stable, with a lifetime in the atmosphere for more than one thousand years. Under natural conditions, only the ultraviolet light can make it slowly decomposed. Thus, the emission of SF6 has a great threat to the environment. In recent years, with the development of our national economy, the use of SF6 increased dramatically. And 90% of the SF6 emissions come from the power industry. In the meantime, the emission of SF6 exists a ‘hysteresis effect’, as many of the SF6-gas insulation equipment will retire in next decades, the emission of SF6 may increase sharply, and this may put great pressure on the environment. Therefore, it’s necessary to make efforts in controlling and treating the SF6 emission. Among the SF6 abatement technologies, the non-thermal plasma(NTP) represented by the dielectric barrier discharge(DBD) can effectively degrade SF6 and is suitable for large-scale industry applications. However, its energy efficiency still gets room for improvement and this kind of method has a defect that it’s hard to regulate the degradation by-products. Therefore, this paper proposed the combination of the packed bed reactor and the DBD technology to form a packed DBD discharge system for SF6 degradation, so that to further improve the energy efficiency and regulate the selectivity of by-products. By experiment and simulation research, the following innovations have been achieved: (1) Based on the packed bed DBD platform, the power parameter and gas-phase parameters of SF6 degradation were studied. It was found that the discharge process was significantly enhanced with the addition of packing particles, and the discharge energy efficiency was improved. The increase of input voltage can obviously increase the degradation rate, but reduces the energy efficiency. The increase of SF6 initial concentration and gas flow rate can improve the energy efficiency, but reduce the degradation rate. Therefore, both degradation rate and energy efficiency should be considered in deciding basic experimental conditions. (2) Active gases, such as O2, H2O and NH3, could effectively promote the degradation rate of SF6, and changed the product selectivity. In our packed bed DBD system, O2 and H2O have the optimal concentration conditions, which are 2% and 1%, respectively. The addition of O2 can promote the generation of S-O-F products, and inhibit the selectivity of SO2, while the addition of H2O had the opposite effects. In addition, the synergistic degradation of NH3 and SF6 will produce solid products, such as NH3HF, NH4HF2 and elemental S. For gaseous products, the increase of NH3 will lead to the generation of SO2 in the final degradation products and inhibit the generation of S-O-F products. (3) Different kinds of packing materials have great impacts on the degradation system in the discharge parameters, degradation rate and energy efficiency, as well as the products distribution. In the experiment, we compared the degradation results in three systems: glass beads packing, γ-Al2O3 packing and no-packing system. The packing of glass beads effectively improved the discharge voltage amplitude and discharge power, while had a limited effect on the equivalent capacitance of the dielectric. Besides, γ-Al2O3 packing had little effect on voltage amplitude, but obviously increased the equivalent capacitance of the dielectric. Furthermore, the degradation rate and energy efficiency in γ-Al2O3 system was higher than that of glass bead system. For products selectivity, γ-Al2O3 system was more desirable, where S-O-F type of product selectivity was suppressed and the SO2 selectivity increased significantly. By contrast, the glass beads system hardly affected the product selectivity. This results are presumably due to the relatively high dielectric constant of γ-Al2O3 particles and γ-Al2O3 itself may act as a reactant or a catalyst participating in the degradation reactions. (4) The size and status of the packing particles also have significant effects on the degradation process. The systems packed with 1, 2 and 4mm γ-Al2O3 particles for SF6 degradation were compared, and the 2mm system had the best performance, which may because the 2mm system had a good balance between the active contact area and the gas residence time. In addition, the packing pellets suffered from a hydration process slightly reduced the discharge parameters in the γ-Al2O3 packing system and significantly reduced the degradation rate was, which may because the H2O molecules pre-occupied the active sites on the γ-Al2O3 surface and reduced the discharge process. (5) Based on density functional theory (DFT), the degradation process of SF6 in the packed bed DBD system was studied at atomic scale. It was found that the SF6 can occur a physical adsorption at AlⅢ active sites on γ-Al2O3 surface. The activation barrier for the first degradation step of SF6 on γ-Al2O3 surface is much lower than in gas phase, which proved that the SF6 molecule is activated on the γ-Al2O3 surface. In addition, the plasma may affect the γ-Al2O3 surface to generate excess electrons or external electric fields. This two effects can change the adsorbed SF6 molecules from physical adsorption to chemisorption, together with an obvious stretching of S-F bonds, indicating that the plasma surface effects prmote the activation and decomposition of SF6 molecules. Furthermore, the stepwise degradation process of SF6 on γ-Al2O3 surface were investigated. The influence of radicals produced by plasma on the degradation process was analyzed. It was found that via Eley–Rideal (ER) reactions, high-energy radicals could effectively reduce the activation barriers and promote the surface reactions. Finally, the degradation mechanism of SF6 molecules in the packed bed plasma system was summarized, which may provide a theoretical basis for the study of harmless degradation of SF6. Keywords: SF6; Packed Bed DBD; Discharge Parameters; Products Analysis; Degradation Mechanism
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Superconducting nanowires: quantum-confinement effect on the critical magnetic field and supercurrent”. Croitoru MD, Shanenko AA, Peeters FM, , 327 (2010). http://doi.org/10.1142/9789814289153_0025
Abstract: We study the effect, of electron confinement on the superconducting-to-normal phase transition driven by a magnetic field and/or on the current-carrying state of the superconducting condensate in nanowires. Our investigation is based on a self-consistent. numerical solution of the Bogoliubov-de Gennes equations. We show that, in a parallel magnetic field and/or in the presence of supercurrent the transition from superconducting to normal phase occurs as a cascade of discontinuous jumps in the superconducting order parameter for diameters D < 10 divided by 15 nm at T = 0. The critical magnetic held exhibits quantum-size oscillations with pronounced resonant enhancements.
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
DOI: 10.1142/9789814289153_0025
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“Tuning the superconducting properties of nanomaterials”. Croitoru MD, Shanenko AA, Peeters FM Springer, Dordrecht, page 1 (2009).
Abstract: Electron continement and its effect on the superconducting-to-normal phase transition driven by a magentic field and/or a current is studied in nanowires. Our investigation is based on a self-consistent numerical solution of the Bogoliubov-de Gennes equations. We find that in a parallel magneitc field and/or in the presence of a supercurrent the transition from the superconducting to the normal phase occurs as a cascade of discontinuous jumps in the superconducting order parameter for diameters D < 10 divided by 15 nm at T = 0. The critical magentic field exhibits quantum-size oscillations with pronounced resonant enhancements as a function of the wire radius.
Keywords: H1 Book chapter; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
DOI: 10.1007/978-90-481-3120-4_1
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“Black glass vessels and jewellery in Belgium : production, context analysis, chronology and use”. Cosyns P, Janssens K, Vanderlinden V, Schalm O, (2005)
Keywords: P3 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“The nitrogen and phosphorus budget of Flanders : a tool for efficient resource management”. Coppens J, Meers E, Boon N, Buysse J, Vlaeminck SE, , 3 p.
T2 (2015)
Keywords: P3 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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Conti S (2020) Multi-band superfluidity and BEC-BCS crossover in novel ultrathin materials. 123 p
Keywords: Doctoral thesis; Sociology; History; Condensed Matter Theory (CMT)
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Cong S (2021) Numerical study on low-pressure hollow cathode argon arc plasma. XIX, 126 p
Abstract: The low-pressure hollow cathode discharge made of a hollow circular tube and an anode is a type of simple structure discharge system. In particular, under the arc discharge mode, hollow cathodes have high plasma density and energy density with a wide range of adaptability of pressure and current. Low-pressure hollow cathode arc (HCA) discharges have been widely used as plasma sources in various fields such as manufacturing, vacuum welding, and aerospace since the 1960s. Despite the early experimental and applied researches on low-pressure HCA discharges, the basic theoretical study was relatively lagged much behind, resulting in many unanswered questions, such as the optimal discharge operating parameters, the power deposition inside the cathode, the causes of plasma instability, and how to effectively reduce cathode erosion and so on. Due to the special discharge structure of the hollow cathode, it is difficult to make an accurate experimental diagnosis, so a reasonable numerical simulation is an effective study method. However, up to now, there is still a lack of complete and effective numerical models which can evaluate various physical fields in the low-pressure hollow cathode discharges. To address the above problems and difficulties, a comprehensive and self-consistent 2D multi-physical coupling numerical model based on a commercial program of finite element method, the COMSOL Multiphysics, was provided in this paper. The model involves plasma transport, arc flow and heat transfer, and cathode thermal equilibrium, and can consider the effect of an applied magnetic field. The processes of secondary electron emission, thermal-field electron emission, ions and backflow high-energy electrons bombardment, and thermal radiation from the cathode surface are considered in the cathode thermal equilibrium process. Based on the above background, this paper works from the following aspects: In Chapter 1, the basic concepts of low-pressure HCA discharge including the hollow cathode effect, the basic characteristics, and operation modes were introduced firstly; Secondly, the application fields, development history, and overseas and domestic research status of hollow cathode discharge were reviewed; finally, the problems were presented and the research background was explained, and the research purpose of this paper was clarified. In Chapter 2, a complete and self-consistent numerical model of low-pressure hollow cathode discharge was proposed based on the fundamental theory and assumptions, and the set of control equations and boundary conditions in the model were elaborated. In addition, the electron energy distribution function, the collision processes, the solving tools of this model, and calculation schemes were introduced in detail. Finally, a validation example was given to test the rationality and applicability of the numerical model. In Chapter 3, the fundamental plasma properties of low-pressure hollow cathode arcs were investigated. Firstly, the ion Joule heating effect was studied. The results showed that the temperature distributions of the arc and cathode are only able to approach the experimental measurements after considering the ion Joule heating, which shows that the Joule heating of ions is crucial for the heating of the arc plasma. Secondly, by comparing the radial distribution of electron and ion density inside the cathode, the structure of the cathode sheath could be simulated well using this model. Finally, it was shown that the thermal radiation from the cathode surface is an important cooling mechanism of the cathode and only under higher surface emissivity can balance the larger heat flow given by the plasma to the cathode, and the temperature distribution of the cathode shows a non-monotonic increasing trend and is consistent with the profile of experimental measurement so that the so-called active zone is formed. In Chapter 4, the power deposition in the low-pressure HCA was studied in simulation. Two main aspects were considered: the power deposition into particles (both electrons and heavy particles) and the power deposition onto the cathode. It was found that the deposited power into particles increases with the rise of discharge current, but there is no effect on the total power deposition onto the cathode. In high-density plasmas, Coulomb collisions between electrons and ions also become very important, especially since a portion of the deposition energy on heavy particles comes mainly from the energy transfer from electrons to ions. It was also found that regardless of external parameters, half of the power deposition onto the cathode always comes from the particle contribution, while the other half is the net contribution of heat transfer and cathode radiation. The HCA model also allows the simulation of multiple discharge modes for low-pressure HCA discharges over a wide range of gas flow rates. It was also shown that the discharge operating conditions and the external magnetic field can change the distribution of the particle flow on the cathode wall. In Chapter 5, the ion sputtering erosion process on the cathode was simulated by coupling the HCA numerical model with the moving grid technique. The results showed that the ion sputtering erosion on the cathode depends on the ion flux and the plasma potential near the cathode wall and that their distribution and magnitude jointly determine the erosion morphology of the cathode. It was also found that the location of the most severe erosion on the cathode is located in the region of the densest ion flux on the cathode wall, rather than in the longitudinal correspondence with the central region of the internal positive column (IPC). The external magnetic fields can mitigate the cathode erosion and reduce the erosion depth, but stronger magnetic fields lead to a concentration of current density at the cathode tip, which can enhance erosion slightly at the cathode outlet end. Finally, the conclusions and innovation highlights were summarized, and prospects for future work were discussed.
Keywords: Doctoral thesis; Philosophy; Educational sciences; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Electron diffraction and microscopy of single-walled carbon nanotube bundles”. Colomer J-F, Van Tendeloo G Kluwer, Boston, Mass., page 45 (2003).
Keywords: H3 Book chapter; Electron microscopy for materials research (EMAT)
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“Ferroelectric switching in FEFET : physics of the atomic mechanism and switching dynamics in HfZrOx, HfO2 with oxygen vacancies and Si dopants”. Clima S, O'Sullivan BJ, Ronchi N, Bardon MG, Banerjee K, Van den Bosch G, Pourtois G, van Houdt J, (2020). http://doi.org/10.1109/IEDM13553.2020.9372117
Abstract: The fine balance between dipole-field energy and anion drift force defines the switching mechanism during polarization reversal: for the first time we show that only Pbcm mechanism obeys the ferroelectric switching physics, whereas P4(2)/nmc (or any other) mechanism does not. However, with lower energy barrier, it represents an important antiferroelectric mechanism. Constraints relaxation can lead to 90 degrees polarization rotation (domain deactivation). Intrinsically, the Si/VO-doping can switch faster than undoped HfO2 or HfZrOx. Theoretical Arrhenius model / intrinsic material switching (DFT) overestimates the switching speed extracted from experiments.
Keywords: P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.1109/IEDM13553.2020.9372117
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“Synchroton X-ray powder diffraction study of lead white oxidation by sodium hypochloride”. Clerici EA, De Meyer S, van der Snickt G, Janssens K, , 13 (2017)
Keywords: P1 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Clavel J (2024) Plant-mycorrhizal interactions and their role in plant invasions in mountains. 182 p
Abstract: Non-native species invasions are one of the most impactful drivers of biodiversity and ecosystem services loss worldwide. One aspect of plant species invasion, which is only recently starting to be recognized as a determinant of invasion success, is the symbiosis between plant and mycorrhizal fungi. Here, I focus on anthropogenic disturbance in mountain ecosystems and its impact on plant communities and mycorrhizal fungi to answer how these communities are impacted by disturbance and whether non-native plants can benefit to establish and spread. To this end I used a combination of different approaches: 1) repeated surveys of plants and arbuscular mycorrhizal fungi along disturbed roadsides in the mountains of Norway, 2) combining a global dataset of native and non-native plants along mountain roads with a database associating plants with their mycorrhizal types, and 3) an in-situ experiment measuring non-native plant success and changes in fungal community following different types of disturbances. Through these methods, I could assess the effects of anthropogenic disturbance on mycorrhizal symbiosis and non-native plant species at multiple scales and resolutions. We found that road disturbance has a globally consistent effect on mycorrhizal types in mountain systems, as plants associated with arbuscular mycorrhizal (AM) fungi were more abundant following disturbance. Conversely, vegetation associated with either ectomycorrhizal (EcM) or ericoid mycorrhizal (ErM) fungi was less abundant in disturbed sites. In the regional study, AM fungi were most abundant and diverse in the roots of plant communities affected by road disturbance. Non-native plants were also restricted to these disturbed sites. The experimental results showed that physical disturbance and nutrient addition have negative effects on EcM fungi and positive effects on fungal pathogens, and facilitate non-native plant success. Our results show that anthropogenic disturbance does have an effect on mycorrhizal fungi that in turn impacts the distribution of plant species in disturbed mountain systems. The resulting shift in mycorrhizal fungi benefiting AM fungi and AM plant species could have implications for non-native plant invasions. Indeed, we know that non-native plants predominantly form associations with AM fungi. Therefore, anthropogenic disturbance can facilitate non-native plant success through disruption of the native fungal communities, and especially so in high elevation and cold climate regions which are naturally less dominated by AM plants. I believe this highlights the importance of mycorrhizal symbiosis in understanding plant invasions and emphasizes the importance of monitoring sources of anthropogenic disturbance in mountains to prevent future establishment of non-native plants.
Keywords: Doctoral thesis; Plant and Ecosystems (PLECO) – Ecology in a time of change
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Clark L (2016) The creation and quantication of electron vortex beams, towards their application. Antwerpen
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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Claes N (2018) 3D characterization of coated nanoparticles and soft-hard nanocomposites. Antwerpen
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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“Inorganic compounds of atmospheric aerosols”. Claes M, Gysels K, Van Grieken R, Harrison RM page 95 (1998).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Recent developments of laboratory grazing emission X-ray fluorescence spectrometry”. Claes M, de Bokx P, Van Grieken R, , 103 (1999)
Keywords: P1 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Cioni M, Delle Piane M, Polino D, Rapetti D, Crippa M, Arslan Irmak E, Pavan GM, Van Aert S, Bals S (2024) Data for Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning
Abstract: Even at low temperatures, metal nanoparticles (NPs) possess atomic dynamics that are key for their properties but challenging to elucidate. Recent experimental advances allow obtaining atomic‐resolution snapshots of the NPs in realistic regimes, but data acquisition limitations hinder the experimental reconstruction of the atomic dynamics present within them. Molecular simulations have the advantage that these allow directly tracking the motion of atoms over time. However, these typically start from ideal/perfect NP structures and, suffering from sampling limits, provide results that are often dependent on the initial/putative structure and remain purely indicative. Here, by combining state‐of‐the‐art experimental and computational approaches, how it is possible to tackle the limitations of both approaches and resolve the atomistic dynamics present in metal NPs in realistic conditions is demonstrated. Annular dark‐field scanning transmission electron microscopy enables the acquisition of ten high‐resolution images of an Au NP at intervals of 0.6 s. These are used to reconstruct atomistic 3D models of the real NP used to run ten independent molecular dynamics simulations. Machine learning analyses of the simulation trajectories allows resolving the real‐time atomic dynamics present within the NP. This provides a robust combined experimental/computational approach to characterize the structural dynamics of metal NPs in realistic conditions.
Keywords: Dataset; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
DOI: 10.5281/ZENODO.10997963
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“Gold mobility in waters from temperate regions”. Cidu R, Fanfani L, Shand P, Edmunds WM, Van 't dack L, Gijbels R, (1995)
Keywords: P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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Chuon S (2019) Simulation numérique multi-échelles du procédé de dépôt par pulvérisation cathodique magnétron. 137 p
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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Chou L, Harlay J, Roevros N, Lannuzel D, Rebreanu L, van der Zee C, Lapernat P-E, Daro M-H, Aerts K, Godoi R, Van Grieken R (2009) Role of oceanic production and dissolution of calcium carbonate in climate change (CCCC): final report
Keywords: Minutes and reports; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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