Records |
Author |
Mescia, L.; Bia, P.; Caratelli, D.; Chiapperino, M.A.; Stukach, O.; Gielis, J. |
Title |
Electromagnetic mathematical modeling of 3D supershaped dielectric lens antennas |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Mathematical problems in engineering: theory, methods, and applications |
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
8130160-10 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
The electromagnetic analysis of a special class of 3D dielectric lens antennas is described in detail. This new class of lens antennas has a geometrical shape defined by the three-dimensional extension of Gielis formula. The analytical description of the lens shape allows the development of a dedicated semianalytical hybrid modeling approach based on geometrical tube tracing and physical optic. In order to increase the accuracy of the model, the multiple reflections occurring within the lens are also taken into account. |
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Place of Publication |
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Language |
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Wos |
000372246600001 |
Publication Date |
2016-02-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1024-123x; 1563-5147 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:131516 |
Serial |
7866 |
Permanent link to this record |
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Author |
Mescia, L.; Bia, P.; Gielis, J.; Caratelli, D. |
Title |
Advanced particle swarm optimization methods for electromagnetics |
Type |
P1 Proceeding |
Year |
2023 |
Publication |
|
Abbreviated Journal |
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Volume |
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Issue |
|
Pages |
109-122
T2 - Proceedings of the 1st International |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Electromagnetic design problems involve optimizing multiple parameters that are nonlinearly related to objective functions. Traditional optimization techniques require significant computational resources that grow exponentially as the problem size increases. Therefore, a method that can produce good results with moderate memory and computational resources is desirable. Bioinspired optimization methods, such as particle swarm optimization (PSO), are known for their computational efficiency and are commonly used in various scientific and technological fields. In this article we explore the potential of advanced PSO-based algorithms to tackle challenging electromagnetic design and analysis problems faced in real-life applications. It provides a detailed comparison between conventional PSO and its quantum-inspired version regarding accuracy and computational costs. Additionally, theoretical insights on convergence issues and sensitivity analysis on parameters influencing the stochastic process are reported. The utilization of a novel quantum PSO-based algorithm in advanced scenarios, such as reconfigurable and shaped lens antenna synthesis, is illustrated. The hybrid modeling approach, based on the unified geometrical description enabled by the Gielis Transformation, is applied in combination with a suitable quantum PSO-based algorithm, along with a geometrical tube tracing and physical optics technique for solving the inverse problem aimed at identifying the geometrical parameters that yield optimal antenna performance. |
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Wos |
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Publication Date |
2023-11-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-90-833839-0-3 |
ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:201048 |
Serial |
9002 |
Permanent link to this record |
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Author |
Mescia, L.; Chiapperino, M.A.; Bia, P.; Gielis, J.; Caratelli, D. |
Title |
Modeling of electroporation induced by pulsed electric fields in irregularly shaped cells |
Type |
A1 Journal article |
Year |
2018 |
Publication |
IEEE transactions on biomedical engineering |
Abbreviated Journal |
|
Volume |
65 |
Issue |
2 |
Pages |
414-423 |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
During the past decades, the poration of cell membrane induced by pulsed electric fields has been widely investigated. Since the basic mechanisms of this process have not yet been fully clarified, many research activities are focused on the development of suitable theoretical and numerical models. To this end, a nonlinear, nonlocal, dispersive, and space-time numerical algorithm has been developed and adopted to evaluate the transmembrane voltage and pore density along the perimeter of realistic irregularly shaped cells. The presented model is based on the Maxwell's equations and the asymptotic Smoluchowski's equation describing the pore dynamics. The dielectric dispersion of the media forming the cell has been modeled by using a general multirelaxation Debye-based formulation. The irregular shape of the cell is described by using the Gielis' superformula. Different test cases pertaining to red blood cells, muscular cells, cell in mitosis phase, and cancer-like cell have been investigated. For each type of cell, the influence of the relevant shape, the dielectric properties, and the external electric pulse characteristics on the electroporation process has been analyzed. The numerical results demonstrate that the proposed model is an efficient numerical tool to study the electroporation problem in arbitrary-shaped cells. |
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Corporate Author |
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Place of Publication |
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Wos |
000422914700018 |
Publication Date |
2017-11-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0018-9294 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:148417 |
Serial |
8264 |
Permanent link to this record |
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Author |
Mescia, L.; Chiapperino, M.A.; Bia, P.; Lamacchia, C.M.; Gielis, J.; Caratelli, D. |
Title |
Design of electroporation process in irregularly shaped multicellular systems |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Electronics (Basel) |
Abbreviated Journal |
|
Volume |
8 |
Issue |
1 |
Pages |
37 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Electroporation technique is widely used in biotechnology and medicine for the transport of various molecules through the membranes of biological cells. Different mathematical models of electroporation have been proposed in the literature to study pore formation in plasma and nuclear membranes. These studies are mainly based on models using a single isolated cell with a canonical shape. In this work, a spacetime (x,y,t) multiphysics model based on quasi-static Maxwells equations and nonlinear Smoluchowskis equation has been developed to investigate the electroporation phenomenon induced by pulsed electric field in multicellular systems having irregularly shape. The dielectric dispersion of the cell compartments such as nuclear and plasmatic membranes, cytoplasm, nucleoplasm and external medium have been incorporated into the numerical algorithm, too. Moreover, the irregular cell shapes have been modeled by using the Gielis transformations. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000457142800037 |
Publication Date |
2019-01-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2079-9292 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:157203 |
Serial |
7765 |
Permanent link to this record |
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|
Author |
Mescia, L.; Chiapperino, M.A.; Bia, P.; Lamacchia, C.M.; Gielis, J.; Caratelli, D. |
Title |
Multiphysics modelling of membrane electroporation in irregularly shaped cells |
Type |
P1 Proceeding |
Year |
2019 |
Publication |
Progress in Electromagnetic Research Symposium (PIERS)
T2 – 2019 PhotonIcs & Electromagnetics Research Symposium – Spring (PIERS-Spring), 17-20 June 2019, Rome, Italy |
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
2992-2998 |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Electroporation is a non-thermal electromagnetic phenomenon widely used in medical diseases treatment. Different mathematical models of electroporation have been proposed in literature to study pore evolution in biological membranes. This paper presents a nonlinear dispersive multiphysic model of electroporation in irregular shaped biological cells in which the spatial and temporal evolution of the pores size is taken into account. The model solves Maxwell and asymptotic Smoluchowski equations and it describes the dielectric dispersion of cell media using a Debye-based relationship. Furthermore, the irregular cell shape has been modeled using the Gielis superformula. Taking into account the cell in mitosis phase, the electroporation process has been studied comparing the numerical results pertaining the model with variable pore radius with those in which the pore radius is supposed constant. The numerical analysis has been performed exposing the biological cell to a rectangular electric pulse having duration of 10 μs. The obtained numerical results highlight considerable differences between the two different models underling the need to include into the numerical algorithm the differential equation modeling the spatial and time evolution of the pores size. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000550769302159 |
Publication Date |
2020-03-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-1-72813-404-8; 978-1-72813-403-1 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:169170 |
Serial |
8288 |
Permanent link to this record |
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Author |
Mescia, L.; Chiapperino, M.A.; Bia, P.; Lamacchia, C.M.; Gielis, J.; Caratelli, D. |
Title |
Relevance of the cell membrane modelling for accurate analysis of the pulsed electric field-induced electroporation |
Type |
P1 Proceeding |
Year |
2019 |
Publication |
Progress in Electromagnetic Research Symposium (PIERS)
T2 – 2019 PhotonIcs & Electromagnetics Research Symposium – Spring (PIERS-Spring), 17-20 June 2019, Rome, Italy |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
2985-2991 |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
In this work, a nonlinear dispersive multiphysic model based on Maxwell and asymptotic Smoluchowsky equations has been developed to analyze the electroporation phenomenon induced by pulsed electric field on biological cells. The irregular plasma membrane geometry has been modeled by incorporating in the numerical algorithm the Gielis superformula as well as the dielectric dispersion of the plasma membrane has been modeled using the multi-relaxation Debye-based relationship. The study has been carried out with the aim to compare our model implementing a thin plasma membrane with the simplified model in which the plasma membrane is modeled as a distributed impedance boundary condition. The numerical analysis has been performed exposing the cell to external electric pulses having rectangular shapes. By an inspection of the obtained results, significant differences can be highlighted between the two models confirming the need to incorporate the effective thin membrane into the numerical algorithm to well predict the cell response to the pulsed electric fields in terms of transmembrane voltages and pore densities, especially when the cell is exposed to external nanosecond pulses. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000550769302158 |
Publication Date |
2020-03-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-1-72813-404-8; 978-1-72813-403-1 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:169171 |
Serial |
8469 |
Permanent link to this record |
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Author |
Mescia, L.; Lamacchia, C.M.; Chiapperino, M.A.; Bia, P.; Gielis, J.; Caratelli, D. |
Title |
Design of irregularly shaped lens antennas including supershaped feed |
Type |
P1 Proceeding |
Year |
2019 |
Publication |
Progress in Electromagnetic Research Symposium (PIERS)
T2 – 2019 PhotonIcs & Electromagnetics Research Symposium – Spring (PIERS-Spring), 17-20 June, 2019, Rome, Italy |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
169-173 |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
A new class of irregularly shaped dielectric lens antennas with a supershaped microstrip antenna feeder is presented and detailed in this work. The surface of the lens antenna and the feeder shape have been modelled by using the three and two-dimensional Gielis formula, respectively. The antenna design has been carried out by integrating an home-made software tool with the CST Microwave Studio®. The radiation properties of the whole antenna system have been evaluated using a dedicated high-frequency technique based on the tube tracing approximation. Moreover, the effects due to the multiple internal reflections have been properly modeled. The proposed model was applied to study unusual and complex lens antenna systems with the aim to design special radiation characteristics. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000550769300021 |
Publication Date |
2020-03-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-1-72813-403-1; 978-1-72813-404-8; 978-1-72813-403-1 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:169169 |
Serial |
7766 |
Permanent link to this record |
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Author |
Metze, D.; Schnecker, J.; Le Noir de Carlan, C.; Bhattarai, B.; Verbruggen, E.; Ostonen, I.; Janssens, I.A.; Sigurdsson, B.D.; Hausmann, B.; Kaiser, C.; Richter, A. |
Title |
Soil warming increases the number of growing bacterial taxa but not their growth rates |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Science Advances |
Abbreviated Journal |
|
Volume |
10 |
Issue |
8 |
Pages |
eadk6295-14 |
Keywords |
A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change |
Abstract |
Soil microorganisms control the fate of soil organic carbon. Warming may accelerate their activities putting large carbon stocks at risk of decomposition. Existing knowledge about microbial responses to warming is based on community-level measurements, leaving the underlying mechanisms unexplored and hindering predictions. In a long-term soil warming experiment in a Subarctic grassland, we investigated how active populations of bacteria and archaea responded to elevated soil temperatures (+6°C) and the influence of plant roots, by measuring taxon-specific growth rates using quantitative stable isotope probing and 18 O water vapor equilibration. Contrary to prior assumptions, increased community growth was associated with a greater number of active bacterial taxa rather than generally faster-growing populations. We also found that root presence enhanced bacterial growth at ambient temperatures but not at elevated temperatures, indicating a shift in plant-microbe interactions. Our results, thus, reveal a mechanism of how soil bacteria respond to warming that cannot be inferred from community-level measurements. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-02-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2375-2548 |
ISBN |
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Additional Links |
UA library record |
Impact Factor |
13.6 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 13.6; 2024 IF: NA |
Call Number |
UA @ admin @ c:irua:204459 |
Serial |
9230 |
Permanent link to this record |
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Author |
Meynen, V.; Busuioc, A.M.; Beyers, E.; Cool, P.; Vansant, E.F.; Bilba, N.; Mertens, M.; Lebedev, O.; Van Tendeloo, G. |
Title |
Nanodesign of combined micro- and mesoporous materials for specific applications in adsorption and catalysis |
Type |
H3 Book chapter |
Year |
2007 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
H3 Book chapter; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Nova |
Place of Publication |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:63126 |
Serial |
2251 |
Permanent link to this record |
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Author |
Michel, K.H.; Copley, J.R.D. |
Title |
Orientation fluctuations, diffuse scattering and orientational order in solid C60 |
Type |
H3 Book chapter |
Year |
1996 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
381-384 |
Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
World Scientific |
Place of Publication |
Singapore |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 # |
Call Number |
UA @ lucian @ c:irua:16358 |
Serial |
2512 |
Permanent link to this record |
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Author |
Michielsen, I. |
Title |
Plasma catalysis : study of packing materials on CO2 reforming in a DBD reactor |
Type |
Doctoral thesis |
Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
215 p. |
Keywords |
Doctoral thesis; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
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Corporate Author |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:160087 |
Serial |
5278 |
Permanent link to this record |
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Author |
Migoun, A.; Cenian, A.; Chernukho, A.; Bogaerts, A.; Gijbels, R.; Leys, C. |
Title |
Ionization density in hydrocarbon flames: numerical modelling |
Type |
P3 Proceeding |
Year |
2004 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
130-133 |
Keywords |
P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
S.l. |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:82306 |
Serial |
1747 |
Permanent link to this record |
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Author |
Mihucz, V.G.; Varga, Z.; Tatár, E.; Virág, I.; Van Grieken, R.; Koleszár, Z.; Záray, G. |
Title |
Redistribution of uranium and thorium by soil/plant interaction in a recultivated mining area |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Microchemical journal |
Abbreviated Journal |
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Volume |
90 |
Issue |
1 |
Pages |
44-49 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
During the recultivation of the uranium mining area of Kõvágószõlõs (Hungary), the tailings were covered with clay and loess soil layers having a thickness of 30 cm and 100 cm, respectively. In the loess covering layer, acacia (Robinia pseudoacacia), poplars (Populus × albus, Populus × canescens), oak (Quercus pubescens), silver tree (Eleagnus angustifolia) were planted between 1996 and 2004. In order to establish the extent of the uranium and thorium transport from the sludge to the leaves by uptake and translocation processes through roots with a length higher than 1.3 m results in a remarkable redistribution of these pollutants, a gray poplar tree, growing spontaneously in the last uncovered tailing, being selected as reference tree. The U and Th concentrations in the leaves of the above-mentioned trees, in the covering layers as well as in the original sludge were determined by inductively coupled plasma sector field mass spectrometry (ICP-SF-MS). Generally, the Th concentration of the soils was about 4 times higher than that of uranium, while uranium concentration was about 10130 times higher than that of thorium in the leaf samples and its concentration ranged from 28 to 1045 ng g− 1, the last value belonging to the poplar tree growing on the last uncovered tailing. In order to assume the mobility and bioavailability of uranium if the dry leaves fall down, the uranium species in the leaves of the poplar tree growing in the uncovered reservoir were determined applying ultrasound-assisted extraction with distilled water and ammonium acetate as well as high performance liquid chromatographic (HPLC)-ICP-SF-MS technique. About 20% of total uranium could be extracted in form of uranyl cations and a presumably negatively charged uranium compound. Estimations revealed that the annual increment of U in the soil surface layer due to the dead fallen leaves in case of the investigated gray poplar (Populus × canescens) is about 1.2%. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000258744000008 |
Publication Date |
2008-03-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0026-265x; 0026-265x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:70717 |
Serial |
8464 |
Permanent link to this record |
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Author |
Milagres de Oliveira, T. |
Title |
Three-dimensional characterisation of nanomaterials : from model-like systems to real nanostructures |
Type |
Doctoral thesis |
Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
|
Pages |
230 p. |
Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
|
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:170020 |
Serial |
6627 |
Permanent link to this record |
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Author |
Milat, O.; Krekels, T.; Van Tendeloo, G.; Amelinckx, S. |
Title |
The “oblique” zone imaging of the superlattice in complex crystal structure |
Type |
A3 Journal article |
Year |
1994 |
Publication |
Icem |
Abbreviated Journal |
|
Volume |
13 |
Issue |
|
Pages |
859-860 |
Keywords |
A3 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # |
Call Number |
UA @ lucian @ c:irua:10054 |
Serial |
2413 |
Permanent link to this record |
|
|
|
Author |
Milat, O.; Van Tendeloo, G.; van Landuyt, J.; Amelinckx, S. |
Title |
Superlattice variants in Sr2CuO2(CO3): an electron microscopy study |
Type |
A1 Journal article |
Year |
1993 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
Volume |
49 |
Issue |
|
Pages |
357 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Copenhagen |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0108-7673 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
2.307 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
Call Number |
UA @ lucian @ c:irua:6841 |
Serial |
3379 |
Permanent link to this record |
|
|
|
Author |
Milošević, M.V.; Peeters, F.M. |
Title |
Vortex-antivortex ionic crystals in superconducting films with magnetic pinning arays |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Physicalia magazine |
Abbreviated Journal |
|
Volume |
26 |
Issue |
|
Pages |
355-370 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Gent |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0770-0520 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:57241 |
Serial |
3852 |
Permanent link to this record |
|
|
|
Author |
Milošević, M.V.; Peeters, F.M. |
Title |
Vortex-antivortex molecules near a magnetic disk on top of a superconducting film |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Physicalia magazine |
Abbreviated Journal |
|
Volume |
25 |
Issue |
|
Pages |
185-197 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Gent |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0770-0520 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:57240 |
Serial |
3858 |
Permanent link to this record |
|
|
|
Author |
Milovanović, S. |
Title |
Electronic transport properties in nano- and micro-engineered graphene structures |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
Language |
|
Wos |
|
Publication Date |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:143632 |
Serial |
4595 |
Permanent link to this record |
|
|
|
Author |
Minja, A.C.; Ag, K.R.; Raes, A.; Borah, R.; Verbruggen, S.W. |
Title |
Recent progress in developing non-noble metal-based photocathodes for solar green hydrogen production |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Current Opinion in Chemical Engineering |
Abbreviated Journal |
|
Volume |
43 |
Issue |
|
Pages |
101000 |
Keywords |
A1 Journal article; Engineering sciences. Technology |
Abstract |
Photocathodes play a vital role in photoelectrocatalytic water splitting by acting as catalysts for reducing protons to hydrogen gas when exposed to light. Recent advancements in photocathodes have focused on addressing the limitations of noble metal-based materials. These noble metal-based photocathodes rely on expensive and scarce metals such as platinum and gold as cocatalysts or ohmic back contacts, respectively, rendering the final system less sustainable and costly when applied at scale. This mini-review summarizes the important recent progress in the development of non-noble metal-based photocathodes and their performance in the hydrogen evolution reaction during photoelectrochemical (PEC) water splitting. These advancements bring non-noble metal-based photocathodes closer to their noble metal-based counterparts in terms of performance, thereby paving the way forward toward industrial-scale photoelectrolyzers or PEC cells for green hydrogen production. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001166826200001 |
Publication Date |
2024-01-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2211-3398 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.6 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.6; 2024 IF: 3.403 |
Call Number |
UA @ admin @ c:irua:202625 |
Serial |
9080 |
Permanent link to this record |
|
|
|
Author |
Mirbagheri, N.; Campos, R.; Ferapontova, E.E. |
Title |
Electrocatalytic oxidation of water by OH- – and H₂O-capped IrOx nanoparticles electrophoretically deposited on graphite and basal plane HOPG : effect of the substrate electrode |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Chemelectrochem |
Abbreviated Journal |
Chemelectrochem |
Volume |
8 |
Issue |
9 |
Pages |
1632-1641 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Iridium oxide (IrOx) is one of the most efficient electrocatalysts for water oxidation reaction (WOR). Here, WOR electrocatalysis by 1.6 nm IrOx nanoparticles (NPs) electrophoretically deposited onto spectroscopic graphite (Gr) and basal plane highly ordered pyrolytic graphite (HOPG) was studied as a function of NPs' capping ligands and electrodeposition substrate. On Gr, OH-- and H2O-capped NPs exhibited close sub-monolayer surface coverages and specific electrocatalytic activity of 18.9-23.5 mA nmol(-1) of Ir-IV/V sites, at 1 V and pH 7. On HOPG, OH--capped NPs produced films with a diminished WOR activity of 5.17 +/- 2.40 mA nmol(-1). Electro-wettability-induced changes impeded electrophoretic deposition of H2O-capped NPs on HOPG, WOR currents being 25-fold lower than observed for OH--capped ones. The electrocatalysis efficiency correlated with hydrophilic properties of the substrate electrodes, affecting morphological and as a result catalytic properties of the formed IrOx films. These results, important both for studied and related carbon nanomaterials systems, allow fine-tuning of electrocatalysis by a proper choice of the substrate electrode. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
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Editor |
|
Language |
|
Wos |
000664219100012 |
Publication Date |
2021-04-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2196-0216 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.136 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.136 |
Call Number |
UA @ admin @ c:irua:179719 |
Serial |
7859 |
Permanent link to this record |
|
|
|
Author |
Mirzakhani, M. |
Title |
Electronic properties and energy levels of graphene quantum dots |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
Language |
|
Wos |
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Publication Date |
|
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:147179 |
Serial |
4781 |
Permanent link to this record |
|
|
|
Author |
Mishra, V.K.; Dons, E.; Panis, L.I.; Frijns, E.; van Poppel, M.; Berghmans, P.; Bleux, N.; Wuyts, K.; Samson, R. |
Title |
Understanding ultrafine particles dynamics within a one km urban grid |
Type |
P3 Proceeding |
Year |
2010 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
P3 Proceeding; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:88671 |
Serial |
8709 |
Permanent link to this record |
|
|
|
Author |
Mishra, V.K.; Kumar, P.; Van Poppel, M.; Bleux, N.; Frijns, E.; Reggente, M.; Berghmans, P.; Int Panis, L.; Samson, R. |
Title |
Wintertime spatio-temporal variation of ultrafine particles in a Belgian city |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The science of the total environment |
Abbreviated Journal |
|
Volume |
431 |
Issue |
|
Pages |
307-313 |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Simultaneous measurements of ultrafine particles (UFPs) were carried out at four sampling locations situated within a 1 km(2) grid area in a Belgian city, Borgerhout (Antwerp). All sampling sites had different orientation and height of buildings and dissimilar levels of anthropogenic activities (mainly traffic volume). The aims were to investigate: (i) the spatio-temporal variation of UFP within the area, (ii) the effect of wind direction with respect to the volume of traffic on UFP levels, and (iii) the spatial representativeness of the official monitoring station situated in the study area. All sampling sites followed similar diurnal patterns of UFP variation, but effects of local traffic emissions were evident. Wind direction also had a profound influence on UFP concentrations at certain sites. The results indicated a clear influence of local weather conditions and the more dominant effect of traffic volumes. Our analysis indicated that the regional air quality monitoring station represented the other sampling sites in the study area reasonably well; temporal patterns were found to be comparable though the absolute average concentrations showed differences of up to 35%. (C) 2012 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000306887900037 |
Publication Date |
2012-06-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0048-9697; 1879-1026 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:101123 |
Serial |
8759 |
Permanent link to this record |
|
|
|
Author |
Misseeuw, L.; Krajewska, A.; Pasternak, I.; Ciuk, T.; Strupinski, W.; Reekmans, G.; Adriaensens, P.; Geldof, D.; Geldof, D.; Van Vlierberghe, S.; Thienpont, H.; Dubruelf, P.; Vermeulen, N. |
Title |
Optical-quality controllable wet-chemical doping of graphene through a uniform, transparent and low-roughness F4-TCNQ/MEK layer |
Type |
A1 Journal article |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
|
Volume |
|
Issue |
106 |
Pages |
104491-104501 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Controllable chemical doping of graphene has already proven very useful for electronic applications, but when turning to optical and photonic applications, the additional requirement of having both a high transparency and a low surface roughness has, to our knowledge, not yet been fulfilled by any chemical dopant system reported so far. In this work, a new method that meets for the first time this opticalquality requirement while also providing efficient, controllable doping is presented. The method relies on F4-TCNQ dissolved in methyl ethyl ketone (MEK) yielding a uniform deposition after spin coating because of an extraordinary charge transfer interaction between the F4-TCNQ and MEK molecules. The formed F4-TCNQ/MEK layer exhibits a very high surface quality and optical transparency over the visible-infrared wavelength range between 550 and 1900 nm. By varying the dopant concentration of F4-TCNQ from 2.5 to 40 mg ml1 MEK, the doping effect can be controlled between Dn ¼ +5.73 1012 cm2 and +1.09 1013 cm2 for initially strongly p-type hydrogen-intercalated graphene grown on 6Hsilicon- carbide substrates, and between Dn ¼ +5.56 1012 cm2 and +1.04 1013 cm2 for initially weakly p-type graphene transferred on silicon samples. This is the first time that truly optical-quality chemical doping of graphene is demonstrated, and the obtained doping values exceed those reported before for F4-TCNQ-based graphene doping by as much as 50%. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000388111900075 |
Publication Date |
2016-10-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:136405 |
Serial |
8335 |
Permanent link to this record |
|
|
|
Author |
Missen, O.P.; Mills, S.J.; Canossa, S.; Hadermann, J.; Nenert, G.; Weil, M.; Libowitzky, E.; Housley, R.M.; Artner, W.; Kampf, A.R.; Rumsey, M.S.; Spratt, J.; Momma, K.; Dunstan, M.A. |
Title |
Polytypism in mcalpineite : a study of natural and synthetic Cu₃TeO₆ |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
Volume |
78 |
Issue |
1 |
Pages |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Synthetic and naturally occurring forms of tricopper orthotellurate, (Cu3TeO6)-Te-II-O-IV (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, (Cu3TeO6)-Te-II-O-IV is shown to occur in two polytypes. The higher-symmetric (Cu3TeO6)-Te-II-O-IV-1C polytype is cubic, space group 1a (3) over bar, with a = 9.537 (1) angstrom and V = 867.4 (3) angstrom(3) as reported in previous studies. The 1C polytype is a well characterized structure consisting of alternating layers of (CuO6)-O-II octahedra and both (CuO6)-O-II and (TeO6)-O-VI octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic (Cu3TeO6)-Te-II-O-IV-2O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2O polytype crystallizes in space group Pcca, with a = 9.745 (3) angstrom, b = 9.749 (2) angstrom, c = 9.771 (2) angstrom and V = 928.3 (4) angstrom(3) . High-precision XRPD data were also collected on (Cu3TeO6)-Te-II-O-IV-2O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) angstrom, b = 9.55853 (11) angstrom, c = 9.62891 (15) angstrom and V = 880.03 (2) angstrom(3) . The lower symmetry of the 2O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second (CuO6)-O-II and (TeO6)-O-VI octahedral layer by (1/4, 1/4, 0), leading to an offset of (TeO6)-O-VI and (CuO6)-O-II octahedra in every second layer giving an ABAB* stacking arrangement. Syntheses of (Cu3TeO6)-Te-II-O-IV showed that low-temperature (473 K) hydrothermal conditions generally produce the 2O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of (Cu3TeO6)-Te-II-O-IV. In Raman spectroscopy, (Cu3TeO6)-Te-II-O-IV-1C has a single strong band around 730 cm(-1), whereas (Cu3TeO6)-Te-II-O-IV-2O shows a broad double maximum with bands centred around 692 and 742 cm(-1). |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000752899700003 |
Publication Date |
2022-01-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2052-5206 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.9 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 1.9 |
Call Number |
UA @ admin @ c:irua:186529 |
Serial |
6962 |
Permanent link to this record |
|
|
|
Author |
Mitchell, T.E.; Gronsky, R.; Van Tendeloo, G. |
Title |
Oxide superconductors: electron microscopy |
Type |
H3 Book chapter |
Year |
1992 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
401-408 |
Keywords |
H3 Book chapter; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Pergamon Press |
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:4435 |
Serial |
2543 |
Permanent link to this record |
|
|
|
Author |
Mmari, A.G.; Potgieter-Vermaak, S.S.; Bencs, L.; McCrindle, R.I.; Van Grieken, R. |
Title |
Elemental and ionic components of atmospheric aerosols and associated gaseous pollutants in and near Dar es Salaam, Tanzania |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Atmospheric environment : an international journal |
Abbreviated Journal |
|
Volume |
77 |
Issue |
|
Pages |
51-61 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Elemental and water-soluble ionic compounds (WSICs) of atmospheric aerosols (total suspended particulate TSP) and some gaseous pollutants (SO2, NO2 and O3) from a coastal, semi-urban and rural site in and near Dar es Salaam, Tanzania were investigated during dry and wet seasons of January 2005November 2007. Na+, Ca2+, SO42−, NO3− and Cl− made up the dominant fraction of WSICs during the dry season with average concentrations ranging from non-detectable (n.d.)5.4, 0.262.6, 0.7414.7, 0.41.5 and 1.13.4 μg m−3, respectively, while in the wet season, from n.d. up to 1.7, 1.2, 4.4, 2.1 and 3.0 μg m−3, respectively. The total air concentrations of the detected elements (Al, Si, S, Cl, K, Ca, Fe and Zn) showed seasonal and site-specific variation in the range of 7.526.6 with an average of 14.5 μg m−3. Most of the air concentrations of pollutants were observed to decrease with increasing distance from the coastal site, which is under urban and industrial pollutant emissions. Sulphur and nitrogen oxidation ratios during the dry season ranged from 0.08 to 0.91 and 0.013 to 0.049, respectively, while they were between 0.090.65 and 0.0020.095, respectively, in the wet season. These values indicate the photochemical oxidation of SO2 and a high extent of NO3−formation in the atmosphere. Neutralization ratios revealed the presence of acidic SO42− and NO3− aerosols. Principal component analysis identified sea spray, local combustion, vehicular traffic, biomass burning and re-suspended road dust as dominant sources of aerosols at the studied coastal and semi-urban sites. However, at the rural site, besides sea spray, crustal sources, soil dust re-suspension and long-range transport are the possible origins of suspended particulates. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000324848500006 |
Publication Date |
2013-05-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1352-2310 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:108096 |
Serial |
7882 |
Permanent link to this record |
|
|
|
Author |
Mmari, A.G.; Potgieter-Vermaak, S.S.; Uiso, C.B.S.; Makundi, I.N.; Potgieter, J.H.; Van Grieken, R. |
Title |
Corrosive marine atmosphere investigations in Tanzania: exposure sites and preliminary results |
Type |
A3 Journal article |
Year |
2007 |
Publication |
Newsletter of the International Global Atmospheric Chemistry Project |
Abbreviated Journal |
|
Volume |
|
Issue |
36 |
Pages |
13-18 |
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A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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UA @ admin @ c:irua:65012 |
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7739 |
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Author |
Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. |
Title |
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties |
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A1 Journal article |
Year |
2018 |
Publication |
Computational materials science |
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144 |
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Pages |
92-98 |
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A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved. |
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000424902300013 |
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2017-12-16 |
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0927-0256 |
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Call Number |
UA @ admin @ c:irua:193774 |
Serial |
8729 |
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