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	Author	Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D.
	Title	Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules			Type	A1 Journal article
	Year	2019	Publication	ACS applied energy materials	Abbreviated Journal
	Volume	2	Issue	2	Pages	1251-1258
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459948900037	Publication Date	2019-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0962	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:193759			Serial	7414
Permanent link to this record



	Author	Asapu, R.; Claes, N.; Ciocarlan, R.-G.; Minjauw, M.; Detavernier, C.; Cool, P.; Bals, S.; Verbruggen, S.W.
	Title	Electron Transfer and Near-Field Mechanisms in Plasmonic Gold-Nanoparticle-Modified TiO₂Photocatalytic Systems			Type	A1 Journal article
	Year	2019	Publication	ACS applied nano materials	Abbreviated Journal	ACS Appl. Nano Mater.
	Volume	2	Issue	2	Pages	4067-4074
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The major mechanism responsible for plasmonic enhancement of titanium dioxide photocatalysis using gold nanoparticles is still under contention. This work introduces an experimental strategy to disentangle the significance of the charge transfer and near-field mechanisms in plasmonic photocatalysis. By controlling the thickness and conductive nature of a nanoparticle shell that acts as a spacer layer separating the plasmonic metal core from the TiO2 surface, field enhancement or charge transfer effects can be selectively repressed or evoked. Layer-by-layer and in situ polymerization methods are used to synthesize gold core–polymer shell nanoparticles with shell thickness control up to the sub-nanometer level. Detailed optical and electrical characterization supported by near-field simulation models corroborate the trends in photocatalytic activity of the different systems. This approach mainly points at an important contribution of the enhanced near field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477917700006	Publication Date	2019-05-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0970	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	32	Open Access	OpenAccess
	Notes	This work was supported by Research Foundation Flanders (FWO). P.C. and R-G.C. acknowledge financial support from FWO (Project No. G038215N). N.C. and S.B. acknowledge financial support from the European Research Council (ERC Starting Grant No. 335078-COLOURATOM).			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @UA @ admin @ c:irua:160579			Serial	5184
Permanent link to this record



	Author	Osella, S.; Knippenberg, S.
	Title	Laurdan as a molecular rotor in biological environments			Type	A1 Journal article
	Year	2019	Publication	ACS applied bio materials	Abbreviated Journal
	Volume	2	Issue	12	Pages	5769-5778
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Laurdan is one of the most used fluorescent probes for lipid membrane phase recognition. Despite its wide use for optical techniques and its versatility as a solvatochromic probe, little is known regarding its use as molecular rotor, for which clear evidence is found in the current study. Although recent computational and experimental studies suggest the existence of two stable conformations of laurdan in different membrane phases, it is difficult to experimentally probe their prevalence. By means of multiscale computational approaches, we prove now that this information can be obtained through the optical properties of the two conformers, ranging from one-photon absorption over two-photon absorption to the first hyperpolarizability. Fluorescence decay and anisotropy analyses are performed as well and stress the importance of laurdan's conformational versatility. As a molecular rotor and with reference to the distinct properties of its conformers, laurdan can be used to probe biochemical processes that change the lipid orders in cell membranes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000616372300047	Publication Date	2019-11-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2576-6422	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:180356			Serial	8166
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	Author	Marteleur, M.; Idrissi, H.; Amin-Ahmadi, B.; Prima, F.; Schryvers, D.; Jacques, P.J.
	Title	On the nucleation mechanism of {112} < 111 > mechanical twins in as-quenched beta metastable Ti-12 wt.% Mo alloy			Type	A1 Journal article
	Year	2019	Publication	Materialia	Abbreviated Journal
	Volume	7	Issue		Pages	Unsp 100418
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Recently developed beta-metastable Ti grades take advantage of the simultaneous activation of TRIP and TWIP effects for enhancing their work hardening rate. However, the role of each plasticity mechanism on the macroscopic mechanical response is still unclear. In this work, the nucleation mechanism of the first activated plasticity mechanism, namely {112} < 111 > twinning, was investigated. Firstly, post-mortem TEM analysis showed that twins nucleate on pre-existing microstructural defects such as thermal jogs with the zonal dislocation mechanism. The precipitation of the omega phase on twin boundaries has been observed, as well as the emission of numerous dislocations from super-jogs present in these twin boundaries. It is also shown that {112} < 111 > twins act as effective dislocation sources for the subsequent plasticity mechanisms such as beta -> alpha '' martensitic transformation and {332} < 111 > twinning. Secondly, in situ TEM tensile testing of the investigated Ti grade highlighted the primary role of the initial defect configuration present in the microstructure. It is shown that twins cannot nucleate without the presence of specific defects allowing the triggering of the dislocation decomposition needed for the twinning mechanism highlighted in investigated bulk samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000537131000052	Publication Date	2019-07-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2589-1529	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:170326			Serial	6875
Permanent link to this record



	Author	Paunska, T.; Trenchev, G.; Bogaerts, A.; Kolev, S.
	Title	A 2D model of a gliding arc discharge for CO₂conversion			Type	P1 Proceeding
	Year	2019	Publication	AIP conference proceedings T2 – 10th Jubilee Conference of the Balkan-Physical-Union (BPU), AUG 26-30, 2018, Sofia, BULGARIA	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The study presents a 2D fluid plasma model of a gliding arc discharge for dissociation of CO2 which allows its subsequent conversion into value-added chemicals. The model is based on the balance equations of charged and neutral particles, the electron energy balance equation, the gas thermal balance equation and the current continuity equation. By choosing the modeling domain to be the plane perpendicular to the arc current, the numerical calculations are significantly simplified. Thus, the model allows us to explore the influence of the gas instabilities (turbulences) on the energy efficiency of CO2 conversion. This paper presents results for plasma parameters at different values of the effective turbulent thermal conductivity leading to enhanced energy transport.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472653800069	Publication Date	2019-02-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	2075	Series Issue		Edition
	ISSN	978-0-7354-1803-5; 978-0-7354-1803-5; 0094-243x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:161422			Serial	6281
Permanent link to this record



	Author	Boumahdi, M.; El Amrani, C.; Denys, S.
	Title	An innovative air purification method and neural network algorithm applied to urban streets			Type	A1 Journal article
	Year	2019	Publication	International journal of embedded and real-time communication systems	Abbreviated Journal
	Volume	10	Issue	4	Pages	1-19
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	In the present work, multiphysics modeling was used to investigate the feasibility of a photocatalysis-based outdoor air purifying solution that could be used in high polluted streets, especially street canyons. The article focuses on the use of a semi-active photocatalysis in the surfaces of the street as a solution to remove anthropogenic pollutants from the air. The solution is based on lamellae arranged horizontally on the wall of the street, coated with a photocatalyst (TiO2), lightened with UV light, with a dimension of 8 cm × 48 cm × 1 m. Fans were used in the system to create airflow. A high purification percentage was obtained. An artificial neural network (ANN) was used to predict the optimal purification method based on previous simulations, to design purification strategies considering the energy cost. The ANN was used to forecast the amount of purified with a feed-forward neural network and a backpropagation algorithm to train the model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2019-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-5225-7199-5	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:162595			Serial	8103
Permanent link to this record



	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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000550769300021	Publication Date	2020-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-72813-403-1; 978-1-72813-404-8; 978-1-72813-403-1	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:169169			Serial	7766
Permanent link to this record



	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
	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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000550769302159	Publication Date	2020-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-72813-404-8; 978-1-72813-403-1	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:169170			Serial	8288
Permanent link to this record



	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
	Volume		Issue		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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000550769302158	Publication Date	2020-03-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-72813-404-8; 978-1-72813-403-1	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:169171			Serial	8469
Permanent link to this record