4,643 research outputs found

    The development of liquid crystal lasers for application in fluorescence microscopy

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    Lasers can be found in many areas of optical medical imaging and their properties have enabled the rapid advancement of many imaging techniques and modalities. Their narrow linewidth, relative brightness and coherence are advantageous in obtaining high quality images of biological samples. This is particularly beneficial in fluorescence microscopy. However, commercial imaging systems depend on the combination of multiple independent laser sources or use tuneable sources, both of which are expensive and have large footprints. This thesis demonstrates the use of liquid crystal (LC) laser technology, a compact and portable alternative, as an exciting candidate to provide a tailorable light source for fluorescence microscopy. Firstly, to improve the laser performance parameters such that high power and high specification lasers could be realised; device fabrication improvements were presented. Studies exploring the effect of alignment layer rubbing depth and the device cell gap spacing on laser performance were conducted. The results were the first of their kind and produced advances in fabrication that were critical to repeatedly realising stable, single-mode LC laser outputs with sufficient power to conduct microscopy. These investigations also aided with the realisation of laser diode pumping of LC lasers. Secondly, the identification of optimum dye concentrations for single and multi-dye systems were used to optimise the LC laser mixtures for optimal performance. These investigations resulted in novel results relating to the gain media in LC laser systems. Collectively, these advancements yielded lasers of extremely low threshold, comparable to the lowest reported thresholds in the literature. A portable LC laser system was integrated into a microscope and used to perform fluorescence microscopy. Successful two-colour imaging and multi-wavelength switching ability of LC lasers were exhibited for the first time. The wavelength selectivity of LC lasers was shown to allow lower incident average powers to be used for comparable image quality. Lastly, wavelength selectivity enabled the LC laser fluorescence microscope to achieve high enough sensitivity to conduct quantitative fluorescence measurements. The development of LC lasers and their suitability to fluorescence microscopy demonstrated in this thesis is hoped to push towards the realisation of commercialisation and application for the technology

    The anisotropic grain size effect on the mechanical response of polycrystals: The role of columnar grain morphology in additively manufactured metals

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    Additively manufactured (AM) metals exhibit highly complex microstructures, particularly with respect to grain morphology which typically features heterogeneous grain size distribution, anomalous and anisotropic grain shapes, and the so-called columnar grains. In general, the conventional morphological descriptors are not suitable to represent complex and anisotropic grain morphology of AM microstructures. The principal aspect of microstructural grain morphology is the state of grain boundary spacing or grain size whose effect on the mechanical response is known to be crucial. In this paper, we formally introduce the notions of axial grain size and grain size anisotropy as robust morphological descriptors which can concisely represent highly complex grain morphologies. We instantiated a discrete sample of polycrystalline aggregate as a representative volume element (RVE) which has random crystallographic orientation and misorientation distributions. However, the instantiated RVE incorporates the typical morphological features of AM microstructures including distinctive grain size heterogeneity and anisotropic grain size owing to its pronounced columnar grain morphology. We ensured that any anisotropy arising in the macroscopic mechanical response of the instantiated sample is mainly associated with its underlying anisotropic grain size. The RVE was then used for meso-scale full-field crystal plasticity simulations corresponding to uniaxial tensile deformation along different axes via a spectral solver and a physics-based crystal plasticity constitutive model. Through the numerical analyses, we were able to isolate the contribution of anisotropic grain size to the anisotropy in the mechanical response of polycrystalline aggregates, particularly those with the characteristic complex grain morphology of AM metals. Such a contribution can be described by an inverse square relation

    Marchenko-Lippmann-Schwinger inversion

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    Seismic wave reflections recorded at the Earth’s surface provide a rich source of information about the structure of the subsurface. These reflections occur due to changes in the material properties of the Earth; in the acoustic approximation, these are the density of the Earth and the velocity of seismic waves travelling through it. Therefore, there is a physical relationship between the material properties of the Earth and the reflected seismic waves that we observe at the surface. This relationship is non-linear, due to the highly scattering nature of the Earth, and to our inability to accurately reproduce these scattered waves with the low resolution velocity models that are usually available to us. Typically, we linearize the scattering problem by assuming that the waves are singly-scattered, requiring multiple reflections to be removed from recorded data at great effort and with varying degrees of success. This assumption is called the Born approximation. The equation that describes the relationship between the Earth’s properties and the fully-scattering reflection data is called the Lippmann-Schwinger equation, and this equation is linear if the full scattering wavefield inside the Earth could be known. The development of Marchenko methods makes such wavefields possible to estimate using only the surface reflection data and an estimate of the direct wave from the surface to each point in the Earth. Substituting the results from a Marchenko method into the Lippmann-Schwinger equation results in a linear equation that includes all orders of scattering. The aim of this thesis is to determine whether higher orders of scattering improve the linear inverse problem from data to velocities, by comparing linearized inversion under the Born approximation to the inversion of the linear Lippmann-Schwinger equation. This thesis begins by deriving the linear Lippmann-Schwinger and Born inverse problems, and reviewing the theoretical basis for Marchenko methods. By deriving the derivative of the full scattering Green’s function with respect to the model parameters of the Earth, the gradient direction for a new type of least-squares full waveform inversion called Marchenko-Lippmann-Schwinger full waveform inversion is defined that uses all orders of scattering. By recreating the analytical 1D Born inversion of a boxcar perturbation by Beydoun and Tarantola (1988), it is shown that high frequency-sampling density is required to correctly estimate the amplitude of the velocity perturbation. More importantly, even when the scattered wavefield is defined to be singly-scattering and the velocity model perturbation can be found without matrix inversion, Born inversion cannot reproduce the true velocity structure exactly. When the results of analytical inversion are compared to inversions where the inverse matrices have been explicitly calculated, the analytical inversion is found to be superior. All three matrix inversion methods are found to be extremely ill-posed. With regularisation, it is possible to accurately determine the edges of the perturbation, but not the amplitude. Moving from a boxcar perturbation with a homogeneous starting velocity to a many-layered 1D model and a smooth representation of this model as the starting point, it is found that the inversion solution is highly dependent on the starting model. By optimising an iterative inversion in both the model and data domains, it is found that optimising the velocity model misfit does not guarantee improvement in the resulting data misfit, and vice versa. Comparing unregularised inversion to inversions with Tikhonov damping or smoothing applied to the kernel matrix, it is found that strong Tikhonov damping results in the most accurate velocity models. From the consistent under-performance of Lippmann-Schwinger inversion when using Marchenko-derived Green’s functions compared to inversions carried out with true Green’s functions, it is concluded that the fallibility of Marchenko methods results in inferior inversion results. Born and Lippmann-Schwinger inversion are tested on a 2D syncline model. Due to computational limitations, using all sources and receivers in the inversion required limiting the number of frequencies to 5. Without regularisation, the model update is uninterpretable due to the presence of strong oscillations across the model. With strong Tikhonov damping, the model updates obtained are poorly scaled, have low resolution, and low amplitude oscillatory noise remains. By replacing the inversion of all sources simultaneously with single source inversions, it is possible to reinstate all frequencies within our limited computational resources. These single source model updates can be stacked similarly to migration images to improve the overall model update. As predicted by the 1D analytical inversion, restoring the full frequency bandwidth eliminates the oscillatory noise from the inverse solution. With or without regularisation, Born and Lippmann-Schwinger inversion results are found to be nearly identical. When Marchenko-derived Green’s functions are introduced, the inversion results are worse than either the Born inversion or the Lippmann-Schwinger inversion without Marchenko methods. On this basis, one concludes that the inclusion of higher order scattering does not improve the outcome of solving the linear inverse scattering problem using currently available methods. Nevertheless, some recent developments in the methods used to solve the Marchenko equation hold some promise for improving solutions in future

    Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol

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    Lithium-ion batteries (LIBs) are crucial for the green economy, powering portable electronics, electric vehicles, and renewable energy systems. The solid-electrolyte interphase (SEI) is vital for LIB operation, performance, and safety. SEI forms due to thermal instability at the anode-electrolyte interface, with electrolyte reduction products stabilizing it as an electrochemical buffer. This article aims to enhance the parametrization of the ReaxFF force field for accurate molecular dynamics (MD) simulations of SEI in LIBs. Focus is on Lithium Fluoride (LiF), an inorganic salt with favorable properties in the passivation layer. The protocol heavily relies on Python libraries for atomistic simulations, enabling robust automation of reparameterization steps. The proposed configurations and dataset enable the new ReaxFF to accurately represent the solid nature of LiF and improve mass transport property prediction in MD simulations. Optimized ReaxFF surpasses previous force fields by adjusting lithium diffusivity, resulting in a significant improvement in room temperature prediction by two orders of magnitude. However, our comprehensive investigation reveals ReaxFF's strong sensitivity to the training set, challenging its ability to interpolate the potential energy surface. Consequently, the current ReaxFF formulation is suitable for modeling specific phenomena by utilizing the proposed interactive reparameterization protocol and constructing a dataset. This work is an important step towards refining ReaxFF for precise reactive MD simulations, shedding light on challenges and limitations in force field parametrization. The demonstrated limitations underscore the potential for developing more advanced force fields through our interactive reparameterization protocol, enabling accurate and comprehensive MD simulations in the future.Comment: 56 pages, 8 figures (main) 21 figures (suppi

    Viscous Thin-film Models of Nanoscale Self-organization Under Ion Bombardment

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    For decades, it has been observed that broad-beam irradiation of semiconductor surfaces can lead to spontaneous self-organization into highly regular patterns, sometimes at length scales of only a few nanometers. Initial theory was largely based on erosion and redistribution of material occurring on fast time scales, which are able to produce good agreement with certain aspects of surface evolution. However, further experimental and theoretical work eventually led to the realization that numerous effects are active in the irradiated target, including stresses associated with ion-implantation and the accumulation of damage leading to the development of a disordered, amorphous layer atop the substrate. It was also shown that relaxation of this amorphous layer proceeds in a manner closer to viscous flow ratherthan surface diffusion on a crystal lattice. Observing the viscous character of the amorphous layer, it is natural to consider whether stress-based continuum models might help explain pattern formation under ion bombardment and the observations described above. Indeed, there are early indications from the experimental literature that this may be the case, and, at low energies (∌ 1keV), at least one experimental-theoretical study has shown that they may even dominate erosive and redistributive effects in their contribution to surface evolution. In this thesis, we develop a continuum model based on viscous thin-film flow and ion-induced stresses within the amorphous layer. This model is a composite of, and significant generalization of, a previously-studied “anisotropic plastic flow” (APF) mechanism and a previously-studied “ion-induced isotropic swelling” (IIS) mechanism. Previous work has shown that, with certain simplifying assumptions about the amorphous-crystalline interface and spatial homogeneity of anisotropic plastic flow, this mechanism produces an instability capable of predicting pattern formation beginning at 45◩ angle of incidence against the macroscopically-flat substrate, consistent with some experimental systems. Under similar simplifying assumptions, ion-induced swelling has been shown to be capable of suppressing pattern formation. Our generalizations allow the use of simulation data to inform both linear and nonlinear surface evolution due to the spatial localization of APF and IIS to certain regions of the bulk, improved treatment of the amorphous-crystalline geometry, andboundary conditions suitable to the physical systems of interest. We are then able to provide insight into several phenomena that have previously been difficult to explain, but seem to emerge naturally from a more detailed treatment of the physical system

    Investigating the parametric dependence of the impact of two-way coupling on inertial particle settling in turbulence

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    Tom et al.\ (J.\ Fluid Mech.\ 947, A7, 2022) investigated the impact of two-way coupling (2WC) on particle settling in turbulence. For the limited parameter choices explored, it was found that 2WC substantially enhances particle settling compared to the one-way coupled (1WC) case, even at low mass loading Ωm\Phi_m. Moreover, contrary to previous claims, it was demonstrated that preferential sweeping remains the mechanism responsible for the particles settling faster than the Stokes settling velocity in 2WC flows. However, crucial questions remain: 1) how small must Ωm\Phi_m be for the effects of 2WC on particle settling to be negligible? 2) does the preferential sweeping mechanism remain relevant in 2WC flows as Ωm\Phi_m is increased? To answer these, we explore a much broader portion of the parameter space, and our simulations cover cases where the impact of 2WC on the global fluid statistics ranges from negligible to strong. We find that even for Ωm=7.5×10−3\Phi_m=7.5\times 10^{-3}, 2WC can noticeably increase the settling for some choices of the Stokes and Froude numbers. We also demonstrate that even when Ωm\Phi_m is large enough for the global fluid statistics to be strongly affected by the particles, preferential sweeping is still the mechanism responsible for the enhanced particle settling. The difference between the 1WC and 2WC cases is that, in the latter the particles are not merely swept around the downward-moving side of vortices, but they also drag the fluid with them as they move down

    Luminescent Nanocrystals: Line broadening and formation mechanisms

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    Nanomaterials have become an increasingly important class of materials in the past decades due to their size-tunable optical, electronic, and magnetic properties. Nanomaterials are not only of great scientific interest, but their versatility has also resulted in a wide range of applicaÂŹtions. This thesis focuses on two types of luminescent (light-emitting) nanomaterials, cadmium chalcogenide nanocrystals (NCs) and NaYF4 NCs doped with rare earth ions (lanthanides, e.g., erbium and ytterbium). Both the optical properties and nanocrystal growth mechanisms are investigated. Semiconductor NCs, especially CdSe nanoplatelets (NPLs), exhibit narrow emission bands in the visible part of the spectrum, a property needed for more efficient white light LEDs (w-LEDs) and vibrant displays. In these applications, the luminescent materials operate at elevated temÂŹperatures, which affects the emission linewidth. Insight into this thermal broadening is important for application in w-LEDs but has so far not been investigated over a temperature range that is relevant for these applications. In this thesis, I report on the temperature-dependent spectral linewidth of cadmium chalcogenide NPLs and QDs. NaYF4 NCs doped with lanthanide ions are efficient upconversion materials that can convert two low-energy infrared photons to one high-energy visible photon. These materials can be used in deep-tissue imaging and to enhance the efficiency of solar cells. The formation mechanism of both NaYF4 NCs and CdSe NPLs is still debated. Control over the NC growth is essential to adjust the NC properties. In this thesis, I report on the mechanisms of their nucleation and growth, monitored using in situ absorption and x-ray scattering techniques

    SPATIAL ANALYSES AND REMOTE SENSING FOR LAND COVER CHANGE DYNAMICS: ASSESSING IN A SPATIAL PLANNING

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    ABSTRACT (EN) Spatial planning is a crucial discipline for the identification and implementation of sustainable development strategies that take into account the environmental impacts on the soil. In recent years, the significant development of technology, like remote sensing and GIS software, has significantly increased the understanding of environmental components, highlighting their peculiarities and criticalities. Geographically referenced information on environmental and socio-economic components represents a fundamental database for identifying and monitoring vulnerable areas, also distinguishing different levels of vulnerability. This is even more relevant considering the increasingly significant impact of land transformation processes, consisting of rapid and frequent changes in land use patterns. In order to achieve some of the Sustainable Development Goals of the 2030 Agenda, the role of environmental planning is crucial in addressing spatial problems, such as agricultural land abandonment and land take, which cause negative impacts on ecosystems. Remote sensing, and in general all Earth Observation techniques, play a key role in achieving SDG 11.3 and 15.3 of Agenda 2030. Through a series of applications and investigations in different areas of Basilicata, it has been demonstrated how the extensive use of remote sensing and spatial analysis in a GIS environment provide a substantial contribution to the results of the SDGs, enabling an informed decisionmaking process and enabling monitoring of the results expected, ensuring data reliability and directly contributing to the calculation of SDG objectives and indicators by facilitating local administrations approaches to work in different development and sustainability sectors. In this thesis have been analyse the dynamics of land transformation in terms of land take and soil erosion in sample areas of the Basilicata Region, which represents an interesting case example for the study of land use land cover change (LULCC). The socio-demographic evolutionary trends and the study of marginality and territorial fragility are fundamental aspects in the context of territorial planning, since they are important drivers of the LULCC and territorial transformation processes. In fact, in Basilicata, settlement dynamics over the years have occurred in an uncontrolled and unregulated manner, leading to a constant consumption of land not accompanied by adequate demographic and economic growth. To better understand the evolution and dynamics of the LULCCs and provide useful tools for formulating territorial planning policies and strategies aimed at a sustainable use of the territory, the socio-economic aspects of the Region were investigated. A first phase involved the creation of a database and the study and identification of essential services in the area as a fundamental parameter against which to evaluate the quality of life in a specific area. The supply of essential services can be understood as an assessment of the lack of minimum requirements with reference to the urban functions exercised by each territorial unit. From a territorial point of view, the level of peripherality of the territories with respect to the network of urban centres profoundly influences the quality of life of citizens and the level of social inclusion. In these, the presence of essential services can act as an attractor capable of generating discrete catchment areas. The purpose of this first part of the work was above all to create a dataset of data useful for the calculation of various socio-economic indicators, in order to frame the demographic evolution and the evolution of the stock of public and private services. The first methodological approach was to reconstruct the offer of essential services through the use of open data in a GIS environment and subsequently estimate the peripherality of each municipality by estimating the accessibility to essential services. The study envisaged the use of territorial analysis techniques aimed at describing the distribution of essential services on the regional territory. It is essential to understand the role of demographic dynamics as a driver of urban land use change such as, for example, the increase in demand for artificial surfaces that occurs locally. Social and economic analyses are important in the spatial planning process. Comparison of socio-economic analyses with land use and land cover change can highlight the need to modify existing policies or implement new ones. A particular land use can degrade and thereby destroy other land resources. If the economic analysis shows that the use is beneficial from the point of view of the land user, it is likely to continue, regardless of whether the process is environmentally friendly. It is important to understand and investigate which drivers have been and will be in the future the most decisive in these dynamics that intrinsically contribute to land take, agricultural abandonment and the consequent processes of land degradation and to define policies or thresholds to mitigate and monitor the effects of these processes. Subsequently, the issues of land take and abandonment of agricultural land were analysed by applying models and techniques of remote sensing, GIS and territorial analysis for the identification and monitoring of abandoned agricultural areas and sealed areas. The classic remote sensing methods have also been integrated by some geostatistical analyses which have provided more information on the investigated phenomenon. The aim was the creation of a quick methodology that would allow to describe the monitoring and analysis activities of the development trends of soil consumption and the monitoring and identification of degraded areas. The first methodology proposed allowed the automatic and rapid detection of detailed LULCC and Land Take maps with an overall accuracy of more than 90%, reducing costs and processing times. The identification of abandoned agricultural areas in degradation is among the most complicated LULCC and Land Degradation processes to identify and monitor as it is driven by a multiplicity of anthropic and natural factors. The model used to estimate soil erosion as a degradation phenomenon is the Revised Universal Soil Loss Equation (RUSLE). To identify potentially degraded areas, two factors of the RUSLE have been correlated: Factor C which describes the vegetation cover of the soil and Factor A which represents the amount of potential soil erosion. Through statistical correlation analysis with the RUSLE factors, on the basis of the deviations from the average RUSLE values and mapping of the areas of vegetation degradation, relating to arable land, through statistical correlation with the vegetation factor C, the areas were identified and mapped that are susceptible to soil degradation. The results obtained allowed the creation of a database and a map of the degraded areas to be paid attention to
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