|   | 
Details
   web
Records
Author Eliaerts, J.; Dardenne, P.; Meert, N.; Van Durme, F.; Samyn, N.; Janssens, K.; De Wael, K.
Title Rapid classification and quantification of cocaine in seized powders with ATR-FTIR and chemometrics Type A1 Journal article
Year 2017 Publication Drug testing and analysis Abbreviated Journal Drug Test Anal
Volume 9 Issue 10 Pages 1480-1489
Keywords A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Traditionally, fast screening for the presence of cocaine in unknown powders is performed by means of colour tests. The major drawbacks of these tests are subjective colour evaluation depending on the operator (50 shades of blue) and a lack of selectivity. An alternative fast screening technique is Fourier Transform InfraRed (FTIR) spectrometry. This technique provides spectra that are difficult to interpret without specialized expertise and showing a lack of sensitivity for the detection of cocaine in mixtures. To overcome these limitations, a portable FTIR spectrometer using Attenuated Total Reflectance (ATR) sampling was combined with a multivariate technique, called Support Vector Machines (SVM). Representative street drug powders (n = 482), seized during the period January 2013 to July 2015, and reference powders (n = 33) were used to build and validate a classification model (n = 515) and a quantification model (n = 378). Both models were compared with the conventional chromatographic techniques. The SVM classification model showed a high sensitivity, specificity and efficiency (99%). The SVM quantification model determined cocaine content with a root mean squared error of prediction (RMSEP) of 6% calculated over a wide working range from 4 to 99 w%. In conclusion, the developed models resulted in a clear output (cocaine detected or cocaine not detected) and a reliable estimation of the cocaine content in a wide variety of mixtures. The ATR-FTIR technique combined with SVM is a straightforward, user-friendly and fast approach for routine classification and quantification of cocaine in seized powders.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000413685200001 Publication Date 2016-12-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1942-7603; 1942-7611 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.469 Times cited 9 Open Access
Notes ; ; Approved Most recent IF: 3.469
Call Number UA @ admin @ c:irua:139483 Serial 5799
Permanent link to this record
 

 
Author Zhang, L.; Lin, B.-C.; Wu, Y.-F.; Wu, H.; Huang, T.-W.; Chang, C.-R.; Ke, X.; Kurttepeli, M.; Tendeloo, G.V.; Xu, J.; Yu, D.; Liao, Z.-M.
Title Electronic Coupling between Graphene and Topological Insulator Induced Anomalous Magnetotransport Properties Type A1 Journal article
Year 2017 Publication ACS nano Abbreviated Journal Acs Nano
Volume 11 Issue 11 Pages 6277-6285
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract It has been theoretically proposed that the spin textures of surface states in a topological insulator can be directly transferred to graphene by means of the proximity effect, which is very important for realizing the two-dimensional topological insulator based on graphene. Here we report the anomalous magnetotransport properties of graphene-topological insulator Bi2Se3 heterojunctions, which are sensitive to the electronic coupling between graphene and the topological surface state. The coupling between the p_z orbitals of graphene and the p orbitals of the surface states on the Bi2Se3 bottom surface can be enhanced by applying a perpendicular negative magnetic field, resulting in a giant negative magnetoresistance at the Dirac point up to about -91%. Obvious resistances dip in the transfer curve at the Dirac point is also observed in the hybrid devices, which is consistent with theoretical predictions of the distorted Dirac bands with nontrivial spin textures inherited from the Bi2Se3 surface states.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000404808000110 Publication Date 2017-05-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.942 Times cited 12 Open Access OpenAccess
Notes ; This work was supported by National Key Research and Development Program of China (Nos. 2016YFA0300802, 2013CB934600) and NSFC (No. 11234001). ; Approved Most recent IF: 13.942
Call Number EMAT @ emat @ c:irua:143192 Serial 4569
Permanent link to this record
 

 
Author Montanarella, F.; Altantzis, T.; Zanaga, D.; Rabouw, F.T.; Bals, S.; Baesjou, P.; Vanmaekelbergh, D.; van Blaaderen, A.
Title Composite Supraparticles with Tunable Light Emission Type A1 Journal article
Year 2017 Publication ACS nano Abbreviated Journal Acs Nano
Volume 11 Issue 11 Pages 9136-9142
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Robust luminophores emitting light with broadly tunable colors are desirable in many applications such as light-emitting diode (LED)-based lighting, displays, integrated optoelectronics and biology. Nanocrystalline quantum dots with multicolor emission, from core- and shell-localized excitons, as well as solid layers of mixed quantum dots that emit different colors have been proposed. Here, we report on colloidal supraparticles that are composed of three types of Cd(Se,ZnS) core/(Cd,Zn)S shell nanocrystals with emission in the red, green, and blue. The emission of the supraparticles can be varied from pure to composite colors over the entire visible region and finetuned into variable shades of white light by mixing the nanocrystals in controlled proportions. Our approach results in supraparticles with sizes spanning the colloidal domain and beyond that combine versatility and processability with a broad, stable, and tunable emission, promising applications in lighting devices and biological research.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000411918200062 Publication Date 2017-09-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.942 Times cited 36 Open Access OpenAccess
Notes We thank J. J. Geuchies for help with the optical analysis, W. Vlug for providing silica particles filled with RITC, J. D. Meeldijk for his assistance with SE-STEM measurements, E. B. van der Wee for help with the calculation of the radial distribution functions, and M. van Huis and S. Dussi for very fruitful discussions. This work was supported by the European Comission via the Marie-Sklodowska Curie action Phonsi (H2020-MSCA-ITN-642656). D.V. wishes to thank the Dutch FOM (program DDC13), NWO−CW (Toppunt 718.015.002), and the European Research Council under HORIZON 2020 (grant 692691 FIRSTSTEP) for financial support. A.v.B. and F.M. acknowledge partial funding from the European Research Council under the European Union’s Seventh Framework Programme (FP-2007-2013)/ERC advanced grant agreement 291667: HierarSACol. S.B. and D.Z. acknowledge financial support from the European Research Council (starting grant no. COLOURATOM 335078), and T.A. acknowledges funding from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. ECAS_Sara (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 13.942
Call Number EMAT @ emat @c:irua:146095UA @ admin @ c:irua:146095 Serial 4732
Permanent link to this record
 

 
Author Fedoseeva, Y.V.; Orekhov, A.S.; Chekhova, G.N.; Koroteev, V.O.; Kanygin, M.A.; Seovskiy, B.V.; Chuvilin, A.; Pontiroli, D.; Ricco, M.; Bulusheva, L.G.; Okotrub, A.V.
Title Single-walled carbon nanotube reactor for redox transformation of mercury dichloride Type A1 Journal article
Year 2017 Publication ACS nano Abbreviated Journal Acs Nano
Volume 11 Issue 9 Pages 8643-8649
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract <script type='text/javascript'>document.write(unpmarked('Single-walled carbon nanotubes (SWCNTs) possessing a confined inner space protected by chemically resistant shells are promising for delivery, storage, and desorption of various compounds, as well as carrying out specific reactions. Here, we show that SWCNTs interact with molten mercury dichloride (HgCl2) and guide its transformation into dimercury dichloride (Hg2Cl2) in the cavity. The chemical state of host SWCNTs remains almost unchanged except for a small p-doping from the guest Hg2Cl2 nanocrystals. The density functional theory calculations reveal that the encapsulated HgCl2 molecules become negatively charged and start interacting via chlorine bridges when local concentration increases. This reduces the bonding strength in HgCl2, which facilitates removal of chlorine, finally leading to formation of Hg2Cl2 species. The present work demonstrates that SWCNTs not only serve as a template for growing nanocrystals but also behave as an electron-transfer catalyst in the spatially confined redox reaction by donation of electron density for temporary use by the guests.'));
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000411918200012 Publication Date 2017-08-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.942 Times cited 11 Open Access Not_Open_Access
Notes ; Collaboration between partner institutions was partially supported by European FP7 IRSES project 295180. We are grateful to the bilateral Program “Russian-German Laboratory at BESSY II” for the assistance in XPS and NEXAFS measurements. We acknowledge C. Tollan for proofreading the manuscript. We are grateful to Dr. Y.V. Shubin for XRD measurements of graphite with HgCl<INF>2</ INF>. ; Approved Most recent IF: 13.942
Call Number UA @ lucian @ c:irua:146770 Serial 4895
Permanent link to this record
 

 
Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
Title Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 29 Pages 15687-15695
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000406726200022 Publication Date 2017-06-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:145195 Serial 4715
Permanent link to this record
 

 
Author Vets, C.; Neyts, E.C.
Title Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 28 Pages 15430-15436
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000406355700050 Publication Date 2017-06-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:145206 Serial 4725
Permanent link to this record
 

 
Author Tarasov, A.; Hu, Z.-Y.; Meledina, M.; Trusov, G.; Goodilin, E.; Van Tendeloo, G.; Dobrovolsky, Y.
Title One-Step Microheterogeneous Formation of Rutile@Anatase Core–Shell Nanostructured Microspheres Discovered by Precise Phase Mapping Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 4443-4450
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Nanostructured core−shell microspheres with a rough rutile core and a thin anatase shell are synthesized via a one-step heterogeneous templated hydrolysis process of TiCl4 vapor on the aerosol water−air interface. The rutile-in-anatase core−shell structure has been evidenced by different electron microscopy techniques, including electron energy-loss spectroscopy and 3D electron tomography. A new mechanism for the formation of a crystalline rutile core inside the anatase shell is proposed based on a statistical evaluation of a large number of electron microscopy data. We found that the control over the TiCl4 vapor pressure, the ratio between TiCl4 and H2O aerosol, and the reaction conditions plays a crucial role in the formation of the core−shell morphology and increases the yield of nanostructured microspheres.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395616200038 Publication Date 2017-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 4 Open Access OpenAccess
Notes Z.-Y.H., M. M., and G.V.T. acknowledge support from the the EC Framework 7 program ESTEEM2 (Reference 312483). Approved Most recent IF: 4.536
Call Number EMAT @ emat @ c:irua:141720 Serial 4472
Permanent link to this record
 

 
Author Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A.
Title Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 5787-5799
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000396969900037 Publication Date 2017-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G012413N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:142202 Serial 4537
Permanent link to this record
 

 
Author Mernissi Cherigui, E.A.; Sentosun, K.; Bouckenooge, P.; Vanrompay, H.; Bals, S.; Terryn, H.; Ustarroz, J.
Title A Comprehensive Study of the Electrodeposition of Nickel Nanostructures from Deep Eutectic Solvents: Self-Limiting Growth by Electrolysis of Residual Water Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 9337-9347
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride – urea (1:2 ChCl-U) deep eutectic solvent (DES). By combining electrochemical techniques with ex-situ FE-SEM, XPS, HAADF-STEM and EDX, the electrochemical processes occurring during nickel deposition were better understood. Special attention was given to the interaction between the solvent and the growing nickel nanoparticles. The application of a suffciently negative potential results into the electrocatlytic hydrolisis of residual water in the DES, which leads to the formation of a mixed layer of Ni/Ni(OH)2(ads). In addition, hydrogen bonds between hydroxide species and the DES components could be formed, quenching the growth of the nickel clusters favouring their aggregation. Due to these processes, a highly dense distribution of nickel nanostructures can be obtained within a wide potential range. Understanding the role of residual water and the interactions at the interface during metal electrodeposition from DESs is essential to produce supported nanostructures in a controllable way for a broad range of applications and technologies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000400881100027 Publication Date 2017-04-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 66 Open Access OpenAccess
Notes E.A. Mernissi Cherigui acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S. Bals acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). H.V. gratefully acknowledges financial support by the Flemish Fund for Scientifi c Research (FWO Vlaanderen). Finally, J. Ustarroz acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 4.536
Call Number EMAT @ emat @ c:irua:142208UA @ admin @ c:irua:142208 Serial 4551
Permanent link to this record
 

 
Author Berthelot, A.; Bogaerts, A.
Title Modeling of CO2Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 8236-8251
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000400039300002 Publication Date 2017-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 47 Open Access OpenAccess
Notes Federaal Wetenschapsbeleid; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:142809 Serial 4567
Permanent link to this record
 

 
Author Benetti, G.; Caddeo, C.; Melis, C.; Ferrini, G.; Giannetti, C.; Winckelmans, N.; Bals, S.; J Van Bael, M.; Cavaliere, E.; Gavioli, L.; Banfi, F.
Title Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 22434-22441
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Ultrathin metal nanoparticles coatings, synthesized by gas-phase deposition, are emerging as go-to materials in a variety of fields ranging from pathogens control, sensing to energy storage. Predicting their morphology and mechanical properties beyond a trial-and-error approach is a crucial issue limiting their exploitation in real-life applications. The morphology and mechanical properties of Ag nanoparticles ultrathin films, synthesized by supersonic cluster beam deposition, are here assessed adopting a bottom-up, multi-technique approach. A virtual film model is proposed merging high resolution scanning transmission electron microscopy, supersonic cluster beam dynamics and molecular dynamics simulations. The model is validated against mechanical nanometrology measurements and is readily extendable to metals other than Ag. The virtual film is shown to be a flexible and reliable predictive tool to access morphology-dependent properties such as mesoscale gas-dynamics and elasticity of ultrathin films synthesized by gas-phase deposition.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000413131700072 Publication Date 2017-09-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 30 Open Access OpenAccess
Notes ; All authors thank Prof. Dr. Luciano Colombo for enlightening discussions. C.C. and F.B. acknowledge financial support from the MIUR Futuro in ricerca 2013 Grant in the frame of the ULTRANANO Project (Project No. RBFR13NEA4). F.B., G.F., and C.G. acknowledge support from Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants. F.B. acknowledges financial support from Fondazione E.U.L.O. The authors acknowledge financial support from the European Union through the seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). ; Approved Most recent IF: 4.536
Call Number EMAT @ emat @c:irua:145828UA @ admin @ c:irua:145828 Serial 4706
Permanent link to this record
 

 
Author Trenchev, G.; Kolev, S.; Wang, W.; Ramakers, M.; Bogaerts, A.
Title CO2Conversion in a Gliding Arc Plasmatron: Multidimensional Modeling for Improved Efficiency Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 44 Pages 24470-24479
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The gliding arc plasmatron (GAP) is a highly efficient atmospheric plasma source, which is very promising for CO2 conversion applications. To understand its operation principles and to improve its application, we present here comprehensive modeling results, obtained by means of computational fluid dynamics simulations and plasma modeling. Because of the complexity of the CO2 plasma, a full 3D plasma model would be computationally impractical. Therefore, we combine a 3D turbulent gas flow model with a 2D plasma and gas heating model in order to calculate the plasma parameters and CO2 conversion characteristics. In addition, a complete 3D gas flow and plasma model with simplified argon chemistry is used to evaluate the gliding arc evolution in space and time. The calculated values are compared with experimental data from literature as much as possible in order to validate the model. The insights obtained in this study are very helpful for improving the application of CO2 conversion, as they allow us to identify the limiting factors in the performance, based on which solutions can be provided on how to further improve the capabilities of CO2 conversion in the GAP.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000415140400014 Publication Date 2017-11-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access OpenAccess
Notes H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, 11U5316N G038316N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:147193 Serial 4765
Permanent link to this record
 

 
Author Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P.
Title Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 26275-26286
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA)
Abstract Anatase nanosheets with exposed {001} facets

have gained increasing interest for photocatalytic applications. To

fully understand the structure-to-activity relation, combined

experimental and computational methods have been exploited.

Anatase nanosheets were prepared under hydrothermal conditions

in the presence of fluorine ions. High resolution scanning

transmission electron microscopy was used to fully characterize

the synthesized material, confirming the TiO2 nanosheet

morphology. Moreover, the surface structure and composition

of a single nanosheet could be determined by annular bright-field

scanning transmission electron microscopy (ABF-STEM) and

STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic

dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed

{001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the

mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic

resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+

species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species.

Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective

mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus

the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we

performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the

{001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates

another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms

near the surface, show only a low photocatalytic activity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000417228500017 Publication Date 2017-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 20 Open Access OpenAccess
Notes The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 4.536
Call Number EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 Serial 4771
Permanent link to this record
 

 
Author Heijkers, S.; Bogaerts, A.
Title CO2Conversion in a Gliding Arc Plasmatron: Elucidating the Chemistry through Kinetic Modeling Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 41 Pages 22644-22655
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract By means of chemical kinetics modeling, it is possible to elucidate the main dissociation mechanisms of CO2 in a gliding arc plasmatron (GAP). We obtain good agreement between the calculated and experimental conversions and energy efficiencies, indicating that the model can indeed be used to study the underlying mechanisms. The calculations predict that vibration-induced dissociation is the main dissociation mechanism of CO2, but it occurs mainly from the lowest vibrational levels because of fast thermalization of the vibrational distribution. Based on these findings, we propose ideas for improving the performance of the GAP, but testing of these ideas in the simulations reveals that they do not always lead to significant enhancement, because of other side effects, thus illustrating the complexity of the process. Nevertheless, the model allows more insight into the underlying mechanisms to be obtained and limitations to be identified.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000413617900007 Publication Date 2017-10-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 6 Open Access OpenAccess
Notes Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:147436 Serial 4801
Permanent link to this record
 

 
Author Voorhaar, L.; Diaz, M.M.; Leroux, F.; Rogers, S.; Abakumov, A.M.; Van Tendeloo, G.; Van Assche, G.; Van Mele, B.; Hoogenboom, R.
Title Supramolecular thermoplastics and thermoplastic elastomer materials with self-healing ability based on oligomeric charged triblock copolymers Type A1 Journal article
Year 2017 Publication NPG Asia materials Abbreviated Journal Npg Asia Mater
Volume 9 Issue Pages e385
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Supramolecular polymeric materials constitute a unique class of materials held together by non-covalent interactions. These dynamic supramolecular interactions can provide unique properties such as a strong decrease in viscosity upon relatively mild heating, as well as self-healing ability. In this study we demonstrate the unique mechanical properties of phase-separated electrostatic supramolecular materials based on mixing of low molar mass, oligomeric, ABA-triblock copolyacrylates with oppositely charged outer blocks. In case of well-chosen mixtures and block lengths, the charged blocks are phase separated from the uncharged matrix in a hexagonally packed nanomorphology as observed by transmission electron microscopy. Thermal and mechanical analysis of the material shows that the charged sections have a T-g closely beyond room temperature, whereas the material shows an elastic response at temperatures far above this T-g ascribed to the electrostatic supramolecular interactions. A broad set of materials having systematic variations in triblock copolymer structures was used to provide insights in the mechanical properties and and self-healing ability in correlation with the nanomorphology of the materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000402065300005 Publication Date 2017-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1884-4049; 1884-4057 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.157 Times cited 8 Open Access OpenAccess
Notes ; This research was conducted in the framework of the SIM-SHE/NAPROM project and SIM is gratefully acknowledged for the financial support. ; Approved Most recent IF: 9.157
Call Number UA @ lucian @ c:irua:144263 Serial 4691
Permanent link to this record
 

 
Author De Tommasi, E.; Gielis, J.; Rogato, A.
Title Diatom frustule morphogenesis and function : a multidisciplinary survey Type A1 Journal article
Year 2017 Publication Marine Genomics Abbreviated Journal
Volume 35 Issue Pages 1-18
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Diatoms represent the major component of phytoplankton and are responsible for about 2025% of global primary production. Hundreds of millions of years of evolution led to tens of thousands of species differing in dimensions and morphologies. In particular, diatom porous silica cell walls, the frustules, are characterized by an extraordinary, species-specific diversity. It is of great interest, among the marine biologists and geneticists community, to shed light on the origin and evolutionary advantage of this variability of dimensions, geometries and pore distributions. In the present article the main reported data related to frustule morphogenesis and functionalities with contributions from fundamental biology, genetics, mathematics, geometry and physics are reviewed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000412957700001 Publication Date 2017-07-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1874-7787 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:144546 Serial 7807
Permanent link to this record
 

 
Author Snoeckx, R.; Ozkan, A.; Reniers, F.; Bogaerts, A.
Title The Quest for Value-Added Products from Carbon Dioxide and Water in a Dielectric Barrier Discharge: A Chemical Kinetics Study Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 10 Pages 409-424
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Recycling of carbon dioxide by its conversion into value-added products has gained significant interest owing to the role it can play for use in an anthropogenic carbon cycle. The combined conversion with H2O could even mimic the natural photosynthesis process. An interesting gas conversion technique currently being considered in the field of CO2 conversion is plasma technology. To investigate whether it is also promising for this combined conversion, we performed a series of experiments and developed a chemical kinetics plasma chemistry model for a deeper understanding of the process. The main products formed were the syngas components CO and H2, as well as O2 and H2O2, whereas methanol formation was only observed in the parts-per-billion to parts-per-million range. The syngas ratio, on the other hand, could easily be controlled by varying both the water content and/or energy input. On the basis of the model, which was validated with experimental results, a chemical kinetics analysis was performed, which allowed the construction and investigation of the different pathways leading to the observed experimental results and which helped to clarify these results. This approach allowed us to evaluate this technology on the basis of its underlying chemistry and to propose solutions on how to further improve the formation of value-added products by using plasma technology.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000394571900012 Publication Date 2016-11-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 25 Open Access OpenAccess
Notes The authors acknowledge financial support from the Inter-university Attraction Pole (IAP; grant number IAP-VII/12, P7/34) program “PSI-Physical Chemistry of Plasma-Surface Interactions”, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO; grant number G.0066.12N). This work was performed in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. We also would like to thank the financial support given by “Fonds David et Alice Van Buuren”. Finally, we are very grateful to M. Kushner for providing the Global kin code, to T. Dufour for his support during the experiments, and to R. Aerts for his support during the model development. Approved Most recent IF: 7.226
Call Number PLASMANT @ plasmant @ c:irua:139880 Serial 4412
Permanent link to this record
 

 
Author Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S.
Title The Chemical Route to a Carbon Dioxide Neutral World Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 10 Pages 1039-1055
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy

supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398182800002 Publication Date 2017-02-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 75 Open Access OpenAccess
Notes This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. Approved Most recent IF: 7.226
Call Number PLASMANT @ plasmant @ c:irua:141916 Serial 4532
Permanent link to this record
 

 
Author Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A.
Title Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling Type A1 Journal Article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 10 Pages 2110-2110
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which lowtemperature plasma technology might play an important role.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2017-05-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1864-5631 ISBN Additional Links
Impact Factor 7.226 Times cited Open Access Not_Open_Access
Notes This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No.657304), by the FWO project (grant G.0383.16 N) and by the EU project MAPSYN: Microwave, Acoustic and Plasma assisted SYNthesis, under the grant agreement no. CP-IP 309376 of the European Community’s Seventh Framework Program. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 7.226
Call Number PLASMANT @ plasmant @ Serial 4573
Permanent link to this record
 

 
Author Ramakers, M.; Trenchev, G.; Heijkers, S.; Wang, W.; Bogaerts, A.
Title Gliding Arc Plasmatron: Providing an Alternative Method for Carbon Dioxide Conversion Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 10 Pages 2642-2652
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Low-temperature plasmas are gaining a lot of interest for environmental and energy applications. A large research field in these applications is the conversion of CO2 into chemicals and fuels. Since CO2 is a very stable molecule, a key performance indicator for the research on plasma-based CO2 conversion is the energy efficiency. Until now, the energy efficiency in atmospheric plasma reactors is quite low, and therefore we employ here a novel type of plasma reactor, the gliding arc plasmatron (GAP). This paper provides a detailed experimental and computational study of the CO2 conversion, as well as the energy cost and efficiency in a GAP. A comparison with thermal conversion, other plasma types and other novel CO2 conversion technologies is made to find out whether this novel plasma reactor can provide a significant contribution to the much-needed efficient conversion of CO2. From these comparisons it becomes evident that our results are less than a factor of two away from being cost competitive and already outperform several other new technologies. Furthermore, we indicate how the performance of the GAP can still be improved by further exploiting its non-equilibrium character. Hence, it is clear that the GAP is very promising for CO2 conversion.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403934400014 Publication Date 2017-05-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 42 Open Access OpenAccess
Notes Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek, G.0383.16N 11U5316N ; Horizon 2020, 657304 ; Approved Most recent IF: 7.226
Call Number PLASMANT @ plasmant @ c:irua:144184 Serial 4616
Permanent link to this record
 

 
Author Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A.
Title Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 10 Pages 2145-2157
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000402122100006 Publication Date 2017-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 42 Open Access OpenAccess
Notes Approved Most recent IF: 7.226
Call Number UA @ lucian @ c:irua:143261 Serial 4672
Permanent link to this record
 

 
Author Cleiren, E.; Heijkers, S.; Ramakers, M.; Bogaerts, A.
Title Dry Reforming of Methane in a Gliding Arc Plasmatron: Towards a Better Understanding of the Plasma Chemistry Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 20 Pages 4025-4036
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Dry reforming of methane (DRM) in a gliding arc plasmatron is studied for different CH4 fractions in the mixture. The CO2 and CH4 conversions reach their highest values of approximately 18 and 10%, respectively, at 25% CH4 in the gas mixture, corresponding to an overall energy cost of 10 kJ L@1 (or 2.5 eV per molecule) and an energy efficiency of 66%. CO and H2 are the major products, with the formation of smaller fractions of C2Hx (x=2, 4, or 6) compounds and H2O. A chemical kinetics model is used to investigate the underlying chemical processes. The calculated CO2 and CH4 conversion and the energy efficiency are in good agreement with the experimental data. The model calculations reveal that the reaction of CO2 (mainly at vibrationally excited levels) with H radicals is mainly responsible for

the CO2 conversion, especially at higher CH4 fractions in the mixture, which explains why the CO2 conversion increases with increasing CH4 fraction. The main process responsible for CH4 conversion is the reaction with OH radicals. The excellent energy efficiency can be explained by the non-equilibrium character of the plasma, in which the electrons mainly activate the gas molecules, and by the important role of the vibrational kinetics of CO2. The results demonstrate that a gliding arc plasmatron is very promising for DRM.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000413565100012 Publication Date 2017-10-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 23 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Federaal Wetenschapsbeleid; Approved Most recent IF: 7.226
Call Number PLASMANT @ plasmant @c:irua:146665 Serial 4759
Permanent link to this record
 

 
Author Verbruggen, S.W.; Van Hal, M.; Bosserez, T.; Rongé, J.; Hauchecorne, B.; Martens, J.A.; Lenaerts, S.
Title Harvesting hydrogen gas from air pollutants with an un-biased gas phase photo-electrochemical cell Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 7 Pages 1413-1418
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract The concept of an all-gas-phase photo-electrochemical cell (PEC) producing hydrogen gas from volatile organic contaminated gas and light is presented. Without applying any external bias, organic contaminants are degraded and hydrogen gas is produced in separate electrode compartments. The system works most efficiently with organic pollutants in inert carrier gas. In the presence of oxygen gas, the cell performs less efficiently but still significant photocurrents are generated, showing the cell can be run on organic contaminated air. The purpose of this study is to demonstrate new application opportunities of PEC technology and to encourage further advancement toward photo-electrochemical remediation of air pollution with the attractive feature of simultaneous energy recovery and pollution abatement.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398838600017 Publication Date 2017-02-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 6 Open Access
Notes ; S.W.V. and J.R. acknowledge the Research Foundation-Flanders (FWO) for a postdoctoral fellowship. T.B. and J.A.M. acknowledge the Flemish government for long-term structural funding (Methusalem). Nicolaas Schewyck is greatly thanked for his experimental work during his master thesis. ; Approved Most recent IF: 7.226
Call Number UA @ admin @ c:irua:140922 Serial 5955
Permanent link to this record
 

 
Author de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P.
Title Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects Type A1 Journal article
Year 2017 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A
Volume 214 Issue 6 Pages 1600889
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403339900012 Publication Date 2017-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1862-6300 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.775 Times cited 8 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.775
Call Number UA @ lucian @ c:irua:144219 Serial 4678
Permanent link to this record
 

 
Author Pourbabak, S.; Wang, X.; Van Dyck, D.; Verlinden, B.; Schryvers, D.
Title Ni cluster formation in low temperature annealed Ni50.6Ti49.4 Type A1 Journal article
Year 2017 Publication Functional materials letters Abbreviated Journal Funct Mater Lett
Volume 10 Issue 10 Pages 1740005
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Abstract Various low temperature treatments of Ni50.6Ti49.4 have shown an unexpected effect on the martensitic start temperature. Periodic diffuse intensity distributions in reciprocal space indicate the formation of short pure Ni strings along the <111> directions in the B2 ordered lattice, precursing the formation of Ni4Ti3 precipitates formed at higher annealing temperatures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395164100006 Publication Date 2017-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1793-6047 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.234 Times cited 4 Open Access Not_Open_Access
Notes The authors like to thank the Flemish Science Foundation FWO for financial support under project G.0366.15N “Influence of nano- and microstructural features and defects in fine-grained Ni-Ti on the thermal and mechanical reversibility of the martensitic transformation and the shape memory and superelastic behavior”. We are also very grateful to Prof. Dr. Jan Van Humbeeck for initiating this work, for his continuous support and inspiring discussions. Approved Most recent IF: 1.234
Call Number EMAT @ emat @ c:irua:142545 Serial 4619
Permanent link to this record
 

 
Author Kertik, A.; Wee, L.H.; Pfannmöller, M.; Bals, S.; Martens, J.A.; Vankelecom, I.F.J.
Title Highly selective gas separation membrane using in situ amorphised metal-organic frameworks Type A1 Journal article
Year 2017 Publication Energy & environmental science Abbreviated Journal Energ Environ Sci
Volume 10 Issue 10 Pages 2342-2351
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Conventional carbon dioxide (CO2) separation in the petrochemical industry via cryogenic distillation is energy intensive and environmentally unfriendly. Alternatively, polymer membrane-based separations are of significant interest owing to low production cost, low-energy consumption and ease of upscaling. However, the implementation of commercial polymeric membranes is limited by their permeability and selectivity trade-off and the insufficient thermal and chemical stability. Herein, a novel type of amorphous mixed matrix membrane (MMM) able to separate CO2/CH4 mixtures with the highest selectivities ever reported for MOF based MMMs is presented. The MMM consists of an amorphised metal-organic framework (MOF) dispersed in an oxidatively cross-linked matrix achieved by fine tuning of the thermal treatment temperature in air up to 350 degrees C which drastically boosts the separation properties of the MMM. Thanks to the protection of the surrounding polymer, full oxidation of this MOF (i.e. ZIF-8) is prevented, and amorphisation of the MOF is realized instead, thus in situ creating a molecular sieve network. In addition, the treatment also improves the filler-polymer adhesion and induces an oxidative cross-linking of the polyimide matrix, resulting in MMMs with increased stability or plasticization resistance at high pressure up to 40 bar, marking a new milestone as new molecular sieve MOF MMMs for challenging natural gas purification applications. A new field for the use of amorphised MOFs and a variety of separation opportunities for such MMMs are thus opened.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000414774500007 Publication Date 2017-08-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1754-5692; 1754-5706 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 29.518 Times cited 122 Open Access OpenAccess
Notes ; A.K. acknowledges financial support from the Erasmus-Mundus Doctorate in Membrane Engineering (EUDIME) Programme. L.H.W. thanks the FWO-Vlaanderen for a postdoctoral research fellowship (12M1415N). M. P. acknowledges financial support by the FP7 European project SUNFLOWER (FP7 #287594). S. B. acknowledges financial support from European Research Council (ERC Starting Grant # 335078-COLOURATOMS). J. A. M. gratefully acknowledges financial supports from the Flemish Government for long-term Methusalem funding. J. A. M. and I. F. J. V. acknowledge the Belgian Government for IAP-PAI networking. A. K. would also like to thank Frank Mathijs for the mechanical tests, Roy Bernstein for the XPS analysis and Lien Telen and Bart Goderis for the DSC measurements. We thank Verder Scientific Benelux for providing the service of ZIF-8 ball milling. ; ecas_sara Approved Most recent IF: 29.518
Call Number UA @ lucian @ c:irua:147399UA @ admin @ c:irua:147399 Serial 4879
Permanent link to this record
 

 
Author Timmis, K.; de Vos, W.M.; Luis Ramos, J.; Vlaeminck, S.E.; Prieto, A.; Danchin, A.; Verstraete, W.; de Lorenzo, V.; Lee, S.Y.; Brussow, H.; Timmis, J.K.; Singh, B.K.
Title The contribution of microbial biotechnology to sustainable development goals Type Editorial
Year 2017 Publication Microbial biotechnology Abbreviated Journal
Volume 10 Issue 5 Pages 984-987
Keywords Editorial; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000411491300001 Publication Date 2017-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1751-7915 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:146778 Serial 8653
Permanent link to this record
 

 
Author Jiang, Y.; Mao, J.; Moldovan, D.; Masir, M.R.; Li, G.; Watanabe, K.; Taniguchi, T.; Peeters, F.M.; Andrei, E.Y.
Title Tuning a circular p-n junction in graphene from quantum confinement to optical guiding Type A1 Journal article
Year 2017 Publication Nature nanotechnology Abbreviated Journal Nat Nanotechnol
Volume 12 Issue 11 Pages 1045-+
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract <script type='text/javascript'>document.write(unpmarked('The photon-like propagation of the Dirac electrons in graphene, together with its record-high electronic mobility(1-3), can lead to applications based on ultrafast electronic response and low dissipation(4-6). However, the chiral nature of the charge carriers that is responsible for the high mobility also makes it difficult to control their motion and prevents electronic switching. Here, we show how to manipulate the charge carriers by using a circular p-n junction whose size can be continuously tuned from the nanometre to the micrometre scale(7,8). The junction size is controlled with a dual-gate device consisting of a planar back gate and a point-like top gate made by decorating a scanning tunnelling microscope tip with a gold nanowire. The nanometre-scale junction is defined by a deep potential well created by the tip-induced charge. It traps the Dirac electrons in quantum-confined states, which are the graphene equivalent of the atomic collapse states (ACSs) predicted to occur at supercritically charged nuclei(9-13). As the junction size increases, the transition to the optical regime is signalled by the emergence of whispering-gallery modes(14-16), similar to those observed at the perimeter of acoustic or optical resonators, and by the appearance of a Fabry-Perot interference pattern(17-20) for junctions close to a boundary.'));
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000414531800011 Publication Date 2017-09-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1748-3387; 1748-3395 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 38.986 Times cited 65 Open Access
Notes ; The authors acknowledge funding provided by DOE-FG02-99ER45742 (STM/STS) and NSF DMR 1708158 (fabrication). Theoretical work was supported by ESF-EUROCORES-EuroGRAPHENE, FWO VI and the Methusalem program of the Flemish government. ; Approved Most recent IF: 38.986
Call Number UA @ lucian @ c:irua:147406 Serial 4902
Permanent link to this record
 

 
Author Torfs, E.; Vajs, J.; Bidart de Macedo, M.; Cools, F.; Vanhoutte, B.; Gorbanev, Y.; Bogaerts, A.; Verschaeve, L.; Caljon, G.; Maes, L.; Delputte, P.; Cos, P.; Komrlj, J.; Cappoen, D.
Title Synthesis and in vitro investigation of halogenated 1,3-bis(4-nitrophenyl)triazenide salts as antitubercular compounds Type A1 Journal article
Year 2017 Publication Chemical biology and drug design Abbreviated Journal Chem Biol Drug Des
Volume Issue Pages 1-10
Keywords A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazenides were synthesized and underwent biological evaluation. The potency of the series was confirmed against the Mycobacterium tuberculosis lab strain H37Ra, and for the most potent derivative, we observed a minimal inhibitory concentration of 0.85 μm. The potency of the triazenide derivatives against M. tuberculosis H37Ra was found to be highly dependent on the nature of the halogenated phenyl substituent and less dependent on cationic species used for the preparation of the salts. Although the inhibitory concentration against J774A.1 macrophages was observed at 3.08 μm, the cellular toxicity was not mediated by the generation of nitroxide intermediate as confirmed by electron paramagnetic resonance spectroscopy, whereas no in vitro mutagenicity could be observed for the new halogenated nitroaromatic triazenides when a trifluoromethyl substituent was present on both the aryl moieties.
Address
Corporate Author Thesis
Publisher Place of Publication Copenhagen Editor
Language Wos 000422952300027 Publication Date 2017-08-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1747-0277; 1747-0285; 1397-002x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.396 Times cited 5 Open Access OpenAccess
Notes Approved Most recent IF: 2.396
Call Number UA @ lucian @ c:irua:147182 Serial 4794
Permanent link to this record
 

 
Author Callewaert, V.; Saniz, R.; Barbiellini, B.; Partoens, B.
Title Surface states and positron annihilation spectroscopy: results and prospects from a first-principles approach Type A1 Journal article
Year 2017 Publication Journal of physics : conference series Abbreviated Journal
Volume 791 Issue 791 Pages 012036
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The trapping of positrons at the surface of a material can be exploited to study quite selectively the surface properties of the latter by means of positron annihilation spectroscopy techniques. To support these, it is desirable to be able to theoretically predict the existence of such positronic surface states and to describe their annihilation characteristics with core or valence surface electrons in a reliable way. Here, we build on the well-developed first-principles techniques for the study of positrons in bulk solids as well as on previous models for surfaces, and investigate two schemes that can improve the theoretical description of the interaction of positrons with surfaces. One is based on supplementing the local-density correlation potential with the corrugated image potential at the surface, and the other is based on the weighted-density approximation to correlation. We discuss our results for topological insulators, graphene layers, and quantum dots, with emphasis on the information that can be directly related to experiment. We also discuss some open theoretical problems that should be addressed by future research.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000400610500036 Publication Date 2017-02-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1742-6588 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes We acknowledge financial support from FWO-Vlaanderen (projects G.0150.13 and G.0224.14N). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02- 05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. Approved Most recent IF: NA
Call Number CMT @ cmt @ c:irua:140847 Serial 4425
Permanent link to this record