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	Author	Bal, K.M.
	Title	Nucleation rates from small scale atomistic simulations and transition state theory			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	155	Issue	14	Pages	144111
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000755502100008	Publication Date	2021-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.965
	Call Number	UA @ admin @ c:irua:184937			Serial	8320
Permanent link to this record



	Author	Mushtaq, A.; Pradhan, B.; Kushavah, D.; Zhang, Y.; Wolf, M.; Schrenker, N.; Fron, E.; Bals, S.; Hofkens, J.; Debroye, E.; Pal, S.K.
	Title	Third-Order Nonlinear Optical Properties and Saturation of Two-Photon Absorption in Lead-Free Double Perovskite Nanocrystals under Femtosecond Excitation			Type	A1 Journal article
	Year	2021	Publication	Acs Photonics	Abbreviated Journal	Acs Photonics
	Volume	8	Issue	11	Pages	3365-3374
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Lead halide perovskites have been widely explored in the field of photovoltaics, light-emitting diodes, and lasers due to their outstanding linear and nonlinear optical (NLO) properties. But, the presence of lead toxicity and low chemical stability remain serious concerns. Lead-free double perovskite with excellent optical properties and chemical stability could be an alternative. However, proper examination of the NLO properties of such a material is crucial to identify their utility for future nonlinear device applications. Herein, we have made use of femtosecond (fs) Z-scan technique to explore the NLO properties of Cs2AgIn0.9Bi0.1Cl6 nanocrystals (NCs). Our measurements suggest that under nonresonant fs excitation, perovskite NCs exhibit strong twophoton absorption (TPA). The observed saturation of TPA at high light intensities has been explained by a customized model. Furthermore, we have demonstrated a change in the nonlinear refractive index of the NCs under varying input intensities. The strong TPA absorption of lead-free double perovskite NCs could be used for Kerr nonlinearity-based nonlinear applications such as optical shutters for picosecond lasers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000757024100028	Publication Date	2021-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2330-4022	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.756	Times cited	25	Open Access	OpenAccess
	Notes	A.M. is thankful to IIT Mandi for his fellowship and Advanced Materials Research Centre for the experimental facilities. A.M. is also thankful to Torbjörn Pascher (Pascher Instrument) for writing the Z-scan data acquisition program. J.H. acknowledges financial support from the Research Foundation-Flanders (FWO, Grant No. G983.19N, G0A5817N, and G0H6316N) and the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04). B.P. acknowledges postdoctoral fellowship from the Research Foundation- Flanders (FWO Grant No. 1275521N). D.K. acknowledges the financial support from Science and Engineering Research Board (Grant No. PDF/2018/003146), India. N.J.S. acknowledges financial support from the Research Foundation- Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N).			Approved	Most recent IF: 6.756
	Call Number	EMAT @ emat @c:irua:184249			Serial	6832
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	Author	Zhang, T.; Schilling, W.; Khan, S.U.; Ching, H.Y.V.; Lu, C.; Chen, J.; Jaworski, A.; Barcaro, G.; Monti, S.; De Wael, K.; Slabon, A.; Das, S.
	Title	Atomic-level understanding for the enhanced generation of hydrogen peroxide by the introduction of an aryl amino group in polymeric carbon nitrides			Type	A1 Journal article
	Year	2021	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	11	Issue	22	Pages	14087-14101
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Heterogeneous catalysts are often & ldquo;black boxes & rdquo; due to the insufficient understanding of the detailed mechanisms at the catalytic sites. An atomic-level elucidation of the processes taking place in those regions is, thus, mandatory to produce robust and selective heterogeneous catalysts. We have improved the description of the whole reactive scenario for polymeric carbon nitrides (PCN) by combining atomic-level characterizations with magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) spectroscopy, classical reactive molecular dynamics (RMD) simulations, and quantum chemistry (QC) calculations. We disclose the structure & minus;property relationships of an ad hoc modified PCN by inserting an aryl amino group that turned out to be very efficient for the production of H2O2. The main advancement of this work is the development of a difluoromethylene-substituted aryl amino PCN to generate H2O2 at a rate of 2.0 mM & middot;h & minus;1 under the irradiation of household blue LEDs and the identification of possible active catalytic sites with the aid of 15N and 19F MAS solid-state NMR without using any expensive labeling reagent. RMD simulations and QC calculations confirm and further extend the experimental descriptions by revealing the role and locations of the identified functionalities, namely, NH linkers, & minus;NH2 terminal groups, and difluoromethylene units, reactants, and products. <comment>Superscript/Subscript Available</comment
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000758012900020	Publication Date	2021-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.614	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 10.614
	Call Number	UA @ admin @ c:irua:187276			Serial	7534
Permanent link to this record



	Author	Xiaoyan, S.; Zhang, Y.-R.; Wang, Y.-N.; He, J.-X.
	Title	Fluid simulation of the superimposed dual-frequency source effect in inductively coupled discharges			Type	A1 Journal article
	Year	2021	Publication	Physics Of Plasmas	Abbreviated Journal	Phys Plasmas
	Volume	28	Issue	11	Pages	113504-113510
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Superimposition of dual frequencies (DFs) is one of the methods used for controlling plasma distribution in an inductively coupled plasma (ICP) source. The effects of a superimposed DF on the argon plasma characteristics have been investigated using a two-dimensional self-consistent fluid model. When both currents are fixed at 6A, the plasma density drops with decrease in one of the source frequencies due to less efficient heating and the plasma uniformity improves significantly. Moreover, for ICP operated with superimposed DFs (i.e., 4.52MHz/13.56MHz and 2.26MHz/13.56MHz), the current source exhibits the same period as the low frequency (LF) component, and the plasma density is higher than that obtained at a single frequency (i.e., 4.52 and 2.26MHz) with the same total current of 12A. However, at superimposed current frequencies of 6.78MHz/13.56MHz, the plasma density is lower than that obtained at a single frequency of 6.78MHz due to the weaker negative azimuthal electric field between two positive maxima during one period of 6.78MHz. When the superimposed DF ICP operates at 2.26 and 13.56MHz, the rapid oscillations of the induced electric field become weaker during one period of 2.26MHz as the current ratio of 2.26MHz/13.56MHz rises from 24A/7 A to 30A/1 A, and the plasma density drops with the current ratio due to weakened electron heating. The uniformity of plasma increases due to sufficient diffusion under the low-density condition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000760326100004	Publication Date	2021-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1070-664x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.115	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.115
	Call Number	UA @ admin @ c:irua:187245			Serial	7974
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	Author	Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G.
	Title	Ab initio modeling of few-layer dilute magnetic semiconductors			Type	P1 Proceeding
	Year	2021	Publication	International Conference on Simulation of Semiconductor Processes and Devices : [proceedings] T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX	Abbreviated Journal
	Volume		Issue		Pages	141-145
	Keywords	P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766985400034	Publication Date	2021-11-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-6654-0685-7	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:187291			Serial	7401
Permanent link to this record



	Author	Gielis, J.; Ricci, P.E.; Tavkhelidze, I.
	Title	The Möbius phenomenon in Generalized Möbius-Listing surfaces and bodies, and Arnold's Cat phenomenon			Type	A1 Journal article
	Year	2021	Publication	Advanced Studies : Euro-Tbilisi Mathematical Journal	Abbreviated Journal
	Volume	14	Issue	4	Pages	17-35
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Möbius bands have been studied extensively, mainly in topology. Generalized Möbius-Listing surfaces and bodies providing a full geometrical generalization, is a quite new field, motivated originally by solutions of boundary value problems. Analogous to cutting of the original Möbius band, for this class of surfaces and bodies, results have been obtained when cutting such bodies or surfaces. In general, cutting leads to interlinked and intertwined different surfaces or bodies, resulting in very complex systems. However, under certain conditions, the result of cutting can be a single surface or body, which reduces complexity considerably. Our research is motivated by this reduction of complexity. In the study of cutting Generalized Möbius-Listing bodies with polygons as cross section, the conditions under which a single body results, displaying the Möbius phenomenon of a one-sided body, have been determined for even and odd polygons. These conditions are based on congruence and rotational symmetry of the resulting cross sections after cutting, and on the knife cutting the origin. The Möbius phenomenon is important, since the process of cutting (or separation of zones in a GML body in general) then results in a single body, not in different, intertwined domains. In all previous works it was assumed that the cross section of the GML bodies is constant, but the main result of this paper is that it is sufficient that only one cross section on the whole GML structure meets the conditions for the Möbius phenomenon to occur. Several examples are given to illustrate this.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000774655100002	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:183081			Serial	8258
Permanent link to this record



	Author	Van Loenhout, J.; Freire Boullosa, L.; Quatannens, D.; De Waele, J.; Merlin, C.; Lambrechts, H.; Lau, H.W.; Hermans, C.; Lin, A.; Lardon, F.; Peeters, M.; Bogaerts, A.; Smits, E.; Deben, C.
	Title	Auranofin and Cold Atmospheric Plasma Synergize to Trigger Distinct Cell Death Mechanisms and Immunogenic Responses in Glioblastoma			Type	A1 Journal Article;oxidative stress
	Year	2021	Publication	Cells	Abbreviated Journal	Cells
	Volume	10	Issue	11	Pages	2936
	Keywords	A1 Journal Article;oxidative stress; auranofin; cold atmospheric plasma; glioblastoma; cancer cell death; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Targeting the redox balance of malignant cells via the delivery of high oxidative stress unlocks a potential therapeutic strategy against glioblastoma (GBM). We investigated a novel reactive oxygen species (ROS)-inducing combination treatment strategy, by increasing exogenous ROS via cold atmospheric plasma and inhibiting the endogenous protective antioxidant system via auranofin (AF), a thioredoxin reductase 1 (TrxR) inhibitor. The sequential combination treatment of AF and cold atmospheric plasma-treated PBS (pPBS), or AF and direct plasma application, resulted in a synergistic response in 2D and 3D GBM cell cultures, respectively. Differences in the baseline protein levels related to the antioxidant systems explained the cell-line-dependent sensitivity towards the combination treatment. The highest decrease of TrxR activity and GSH levels was observed after combination treatment of AF and pPBS when compared to AF and pPBS monotherapies. This combination also led to the highest accumulation of intracellular ROS. We confirmed a ROS-mediated response to the combination of AF and pPBS, which was able to induce distinct cell death mechanisms. On the one hand, an increase in caspase-3/7 activity, with an increase in the proportion of annexin V positive cells, indicates the induction of apoptosis in the GBM cells. On the other hand, lipid peroxidation and inhibition of cell death through an iron chelator suggest the involvement of ferroptosis in the GBM cell lines. Both cell death mechanisms induced by the combination of AF and pPBS resulted in a significant increase in danger signals (ecto-calreticulin, ATP and HMGB1) and dendritic cell maturation, indicating a potential increase in immunogenicity, although the phagocytotic capacity of dendritic cells was inhibited by AF. In vivo, sequential combination treatment of AF and cold atmospheric plasma both reduced tumor growth kinetics and prolonged survival in GBM-bearing mice. Thus, our study provides a novel therapeutic strategy for GBM to enhance the efficacy of oxidative stress-inducing therapy through a combination of AF and cold atmospheric plasma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000807134000001	Publication Date	2021-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4409	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	Olivia Hendrickx Research Fund, 21OCL06 ; University of Antwerp, FFB160231 ; The authors would express their gratitude to Hans de Reu for technical assistance with flow cytometry.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:182915			Serial	6826
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	Author	Quintelier, M.; Perkisas, T.; Poppe, R.; Batuk, M.; Hendrickx, M.; Hadermann, J.
	Title	Determination of spinel content in cycled Li_1.2Ni_0.13Mn_0.54Co_0.13O₂ using three-dimensional electron diffraction and precession electron diffraction			Type	A1 Journal article
	Year	2021	Publication	Symmetry-Basel	Abbreviated Journal	Symmetry-Basel
	Volume	13	Issue	11	Pages	1989-17
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
	Abstract	Among lithium battery cathode materials, Li1.2Ni0.13Mn0.54Co0.13O2 (LR-NMC) has a high theoretical capacity, but suffers from voltage and capacity fade during cycling. This is partially ascribed to transition metal cation migration, which involves the local transformation of the honeycomb layered structure to spinel-like nano-domains. Determination of the honeycomb layered/spinel phase ratio from powder X-ray diffraction data is hindered by the nanoscale of the functional material and the domains, diverse types of twinning, stacking faults, and the possible presence of the rock salt phase. Determining the phase ratio from transmission electron microscopy imaging can only be done for thin regions near the surfaces of the crystals, and the intense beam that is needed for imaging induces the same transformation to spinel as cycling does. In this article, it is demonstrated that the low electron dose sufficient for electron diffraction allows the collection of data without inducing a phase transformation. Using calculated electron diffraction patterns, we demonstrate that it is possible to determine the volume ratio of the different phases in the particles using a pair-wise comparison of the intensities of the reflections. Using this method, the volume ratio of spinel structure to honeycomb layered structure is determined for a submicron sized crystal from experimental three-dimensional electron diffraction (3D ED) and precession electron diffraction (PED) data. Both twinning and the possible presence of the rock salt phase are taken into account. After 150 charge-discharge cycles, 4% of the volume in LR-NMC particles was transformed irreversibly from the honeycomb layered structure to the spinel structure. The proposed method would be applicable to other multi-phase materials as well.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000815310500001	Publication Date	2021-10-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-8994	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.457	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.457
	Call Number	UA @ admin @ c:irua:189468			Serial	7080
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	Author	Friedrich, T.; Yu, C.-P.; Verbeek, J.; Pennycook, T.; Van Aert, S.
	Title	Phase retrieval from 4-dimensional electron diffraction datasets			Type	P1 Proceeding
	Year	2021	Publication	Proceedings T2 – IEEE International Conference on Image Processing (ICIP), SEP 19-22, 2021, Electr. network	Abbreviated Journal
	Volume		Issue		Pages	3453-3457
	Keywords	P1 Proceeding; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	We present a computational imaging mode for large scale electron microscopy data, which retrieves a complex wave from noisy/sparse intensity recordings using a deep learning approach and subsequently reconstructs an image of the specimen from the Convolutional Neural Network (CNN) predicted exit waves. We demonstrate that an appropriate forward model in combination with open data frameworks can be used to generate large synthetic datasets for training. In combination with augmenting the data with Poisson noise corresponding to varying dose-values, we effectively eliminate overfitting issues. The U-NET[1] based architecture of the CNN is adapted to the task at hand and performs well while maintaining a relatively small size and fast performance. The validity of the approach is confirmed by comparing the reconstruction to well-established methods using simulated, as well as real electron microscopy data. The proposed method is shown to be effective particularly in the low dose range, evident by strong suppression of noise, good spatial resolution, and sensitivity to different atom types, enabling the simultaneous visualisation of light and heavy elements and making different atomic species distinguishable. Since the method acts on a very local scale and is comparatively fast it bears the potential to be used for near-real-time reconstruction during data acquisition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000819455103114	Publication Date	2021-08-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-6654-4115-5	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:189462			Serial	7089
Permanent link to this record