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Author Yagmurcukardes, M.; Sevik, C.; Peeters, F.M. url  doi
openurl 
  Title Electronic, vibrational, elastic, and piezoelectric properties of monolayer Janus MoSTe phases: A first-principles study Type A1 Journal article
  Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 100 Issue 4 Pages 045415  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By performing density functional theory based first-principles calculations, the electronic, vibrational, elastic, and piezoelectric properties of two dynamically stable crystal phases of monolayer Janus MoSTe, namely 1H-MoSTe and 1T'-MoSTe, are investigated. Vibrational frequency analysis reveals that the other possible crystal structure, 1T-MoSTe, of this Janus monolayer does not exhibit dynamical stability. The 1H-MoSTe phase is found to be an indirect band-gap semiconductor while 1T'-MoSTe is predicted as small-gap semiconductor. Notably, in contrast to the direct band-gap nature of monolayers 1H-MoS2 and 1H-MoTe2, 1H-MoSTe is found to be an indirect gap semiconductor driven by the induced surface strains on each side of the structure. The calculated Raman spectrum of each structure shows unique character enabling us to clearly distinguish the stable crystal phases via Raman measurements. The systematic piezoelectric stress and strain coefficient analysis reveals that out-of-plane piezoelectricity appears in 1H-MoSTe and the noncentral symmetric 1T'-MoSTe has large piezoelectric coefficients. Static total-energy calculations show clearly that the formation of 1T'-MoSTe is feasible by using 1T'-MoTe2 as a basis monolayer. Therefore, we propose that the Janus MoSTe structure can be fabricated in two dynamically stable phases which possess unique electronic, dynamical, and piezoelectric properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000476687800003 Publication Date 2019-07-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 128 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:161899 Serial 5411  
Permanent link to this record
 

 
Author Vandewalle, L.A.; Gonzalez-Quiroga, A.; Perreault, P.; Van Geem, K.M.; Marin, G.B. pdf  doi
openurl 
  Title Process intensification in a gas–solid vortex unit : computational fluid dynamics model based analysis and design Type A1 Journal article
  Year 2019 Publication Industrial and engineering chemistry research Abbreviated Journal  
  Volume 58 Issue 28 Pages 12751-12765  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract The process intensification abilities of gas–solid vortex units (GSVU) are very promising for gas–solid processes. By working in a centrifugal force field, much higher gas–solid slip velocities can be obtained compared to gravitational fluidized beds, resulting in a significant increase in heat and mass transfer rates. In this work, local azimuthal and radial particle velocities for an experimental GSVU are simulated using the Euler–Euler framework in OpenFOAM and compared with particle image velocimetry measurements. With the validated model, the effect of the particle diameter, number of inlet slots and reactor length on the bed hydrodynamics is assessed. Starting from 1g-Geldart-B type particles, increasing the particle diameter or density, increasing the number of inlet slots or increasing the gas injection velocity leads to an increased bed stability and uniformity. However, a trade-off has to be made since increased bed stability and uniformity lead to higher shear stresses and attrition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000476686000027 Publication Date 2019-06-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0888-5885; 1520-5045 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:162122 Serial 8416  
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Author Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. pdf  doi
openurl 
  Title Single-layer structures of a100- and b010-Gallenene : a tight-binding approach Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 28 Pages 15798-15804  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000476603700057 Publication Date 2019-06-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 14 Open Access  
  Notes ; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:161881 Serial 5427  
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Author Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. url  doi
openurl 
  Title Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 20 Pages 10552-10566  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000476561000031 Publication Date 2019-04-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 17 Open Access  
  Notes ; ; Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:161945 Serial 5430  
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Author Bae, J.; Cichocka, M.O.; Zhang, Y.; Bacsik, Z.; Bals, S.; Zou, X.; Willhammar, T.; Hong, S.B. pdf  url
doi  openurl
  Title Phase transformation behavior of a two-dimensional zeolite Type A1 Journal article
  Year 2019 Publication Angewandte Chemie: international edition in English Abbreviated Journal  
  Volume 58 Issue 30 Pages 10230-10235  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Understanding the molecular-level mechanisms of phase transformation in solids is of fundamental interest for functional materials such as zeolites. Two-dimensional (2D) zeolites, when used as shape-selective catalysts, can offer improved access to the catalytically active sites and a shortened diffusion length in comparison with their 3D analogues. However, few materials are known to maintain both their intralayer microporosity and structure during calcination for organic structure-directing agent (SDA) removal. Herein we report that PST-9, a new 2D zeolite which has been synthesized via the multiple inorganic cation approach and fulfills the requirements for true layered zeolites, can be transformed into the small-pore zeolite EU-12 under its crystallization conditions through the single-layer folding process, but not through the traditional dissolution/recrystallization route. We also show that zeolite crystal growth pathway can differ according to the type of organic SDAs employed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000476452700030 Publication Date 2019-05-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1433-7851; 0570-0833 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 2 Open Access OpenAccess  
  Notes We acknowledge financial support from National Creative Research Initiative Program (2012R1A3A-2048833) through the National Research Foundation of Korea, the National Research Council of Science & Technology (CRC-14-1-KRICT) grant by the Korea government (MSIP), the Swedish Research Council (2017-04321), and the Knut and Alice Wallenberg Foundation (KAW) through the project grant 3DEM-NATUR (2012.0112). T.W. acknowledges an international postdoc grant from the Swedish Research Council (2014-06948). Approved no  
  Call Number UA @ admin @ c:irua:181233 Serial 6878  
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Author Shi, P.; Liu, M.; Ratkowsky, D.A.; Gielis, J.; Su, J.; Yu, X.; Wang, P.; Zhang, L.; Lin, Z.; Schrader, J. pdf  url
doi  openurl
  Title Leaf area-length allometry and its implications in leaf shape evolution Type A1 Journal article
  Year 2019 Publication Trees: structure and function Abbreviated Journal  
  Volume 33 Issue 4 Pages 1073-1085  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract According to Thompson’s principle of similarity, the area of an object should be proportional to its length squared. However, leaf area–length data of some plants have been demonstrated not to follow the principle of similarity. We explore the reasons why the leaf area–length allometry deviates from the principle of similarity and examine whether there is a general model describing the relationship among leaf area, width and length. We sampled more than 11,800 leaves from six classes of woody and herbaceous plants and tested the leaf area–length allometry. We compared six mathematical models based on root-mean-square error as the measure of goodness-of-fit. The best supported model described a proportional relationship between leaf area and the product of leaf width and length (i.e., the Montgomery model). We found that the extent to which the leaf area–length allometry deviates from the principle of similarity depends upon the extent of variation of the ratio of leaf width to length. Estimates of the parameter of the Montgomery model ranged between 1/2, which corresponds to a triangular leaf with leaf length as its height and leaf width as its base, and π/4, which corresponds to an elliptical leaf with leaf length as its major axis and leaf width as its minor axis, for the six classes of plants. The narrow range in practice of the Montgomery parameter implies an evolutionary stability for the leaf area of large-leaved plants despite the fact that leaf shapes of these plants are rather different.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000475992600010 Publication Date 2019-04-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0931-1890; 1432-2285 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:159970 Serial 8170  
Permanent link to this record
 

 
Author Su, Y.; Prestat, E.; Hu, C.; Puthiyapura, V.K.; Neek-Amal, M.; Xiao, H.; Huang, K.; Kravets, V.G.; Haigh, S.J.; Hardacre, C.; Peeters, F.M.; Nair, R.R. pdf  doi
openurl 
  Title Self-limiting growth of two-dimensional palladium between graphene oxide layers Type A1 Journal article
  Year 2019 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 19 Issue 7 Pages 4678-4683  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The ability of different materials to display self-limiting growth has recently attracted an enormous amount of attention because of the importance of nanoscale materials in applications for catalysis, energy conversion, (opto)-electronics, and so forth. Here, we show that the electrochemical deposition of palladium (Pd) between graphene oxide (GO) sheets result in the self-limiting growth of 5-nm-thick Pd nanosheets. The self-limiting growth is found to be a consequence of the strong interaction of Pd with the confining GO sheets, which results in the bulk growth of Pd being energetically unfavorable for larger thicknesses. Furthermore, we have successfully carried out liquid exfoliation of the resulting Pd-GO laminates to isolate Pd nanosheets and have demonstrated their high efficiency in continuous flow catalysis and electrocatalysis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000475533900060 Publication Date 2019-06-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.712 Times cited 17 Open Access  
  Notes ; This work was supported by the Royal Society, Engineering and Physical Sciences Research Council, U.K. (EP/S019367/1, EP/P025021/1, EP/K016946/1, and EP/ P009050/1), Graphene Flagship, and European Research Council (contract 679689 and EvoluTEM). We thank Dr. Sheng Zheng and Dr. K. S. Vasu at the University of Manchester for assisting us with sample preparation and characterization. The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. V.K.P. and C.H. are grateful for the resources and support provided via membership in the UK Catalysis Hub Consortium and funding by EPSRC (Portfolio grants EP/K014706/2, EP/K014668/1, EP/K014854/1, EP/K014714/1, and EP/I019693/1). F.M.P. and M.N.-A. acknowledge the support from the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 12.712  
  Call Number UA @ admin @ c:irua:161245 Serial 5426  
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Author Zankowski, S.P.; Van Hoecke, L.; Mattelaer, F.; de Raedt, M.; Richard, O.; Detavernier, C.; Vereecken, P.M. doi  openurl
  Title Redox layer deposition of thin films of MnO2 on nanostructured substrates from aqueous solutions Type A1 Journal article
  Year 2019 Publication Chemistry of materials Abbreviated Journal  
  Volume 31 Issue 13 Pages 4805-4816  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract In this work, we report a new method for depositing thin films of MnO2 on planar and complex nanostructured surfaces, with high precision and conformality. The method is based on repeating cycles of adsorption of an unsaturated alcohol on a surface, followed by its oxidation with aqueous KMnO4 and formation of thin, solid MnO2. The amount of manganese oxide formed in each cycle is limited by the quantity of the adsorbed alcohol; thus, the growth exhibits the self-limiting characteristics of atomic layer deposition (ALD). Contrary to the typical ALD, however, the new redox layer deposition is performed in air, at room temperature, using common chemicals and simple laboratory glassware, which greatly reduces its cost and complexity. We also demonstrate application of the method for the fabrication of a nanostructured MnO2/Ni electrode, which was not possible with thermal ALD because of the rapid decomposition of the gaseous precursor on the high surface-area substrate. Thanks to its simplicity, the conformal deposition of MnO2 can be easily upscaled and thus exploited for its numerous (electro)chemical applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000475408400021 Publication Date 2019-06-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756; 1520-5002 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:161225 Serial 8465  
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Author Ilgrande, C.; Mastroleo, F.; Christiaens, M.E.R.; Lindeboom, R.E.F.; Prat, D.; Van Hoey, O.; Ambrozova, I.; Coninx, I.; Heylen, W.; Pommerening-Roser, A.; Spieck, E.; Boon, N.; Vlaeminck, S.E.; Leys, N.; Clauwaert, P. pdf  url
doi  openurl
  Title Reactivation of microbial strains and synthetic communities after a spaceflight to the International Space Station : corroborating the feasibility of essential conversions in the MELiSSA Loop Type A1 Journal article
  Year 2019 Publication Astrobiology Abbreviated Journal  
  Volume 19 Issue 9 Pages 1167-1176  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract To sustain human deep space exploration or extra-terrestrial settlements where no resupply from the Earth or other planets is possible, technologies for in situ food production, water, air, and waste recovery need to be developed. The Micro-Ecological Life Support System Alternative (MELiSSA) is such a Regenerative Life Support System (RLSS) and it builds on several bacterial bioprocesses. However, alterations in gravity, temperature, and radiation associated with the space environment can affect survival and functionality of the microorganisms. In this study, representative strains of different carbon and nitrogen metabolisms with application in the MELiSSA were selected for launch and Low Earth Orbit (LEO) exposure. An edible photoautotrophic strain (Arthrospira sp. PCC 8005), a photoheterotrophic strain (Rhodospirillum rubrum S1H), a ureolytic heterotrophic strain (Cupriavidus pinatubonensis 1245), and combinations of C. pinatubonensis 1245 and autotrophic ammonia and nitrite oxidizing strains (Nitrosomonas europaea ATCC19718, Nitrosomonas ureae Nm10, and Nitrobacter winogradskyi Nb255) were sent to the International Space Station (ISS) for 7 days. There, the samples were exposed to 2.8 mGy, a dose 140 times higher than on the Earth, and a temperature of 22 degrees C +/- 1 degrees C. On return to the Earth, the cultures were reactivated and their growth and activity were compared with terrestrial controls stored under refrigerated (5 degrees C +/- 2 degrees C) or room temperature (22 degrees C +/- 1 degrees C and 21 degrees C +/- 0 degrees C) conditions. Overall, no difference was observed between terrestrial and ISS samples. Most cultures presented lower cell viability after the test, regardless of the type of exposure, indicating a harsher effect of the storage and sample preparation than the spaceflight itself. Postmission analysis revealed the successful survival and proliferation of all cultures except for Arthrospira, which suffered from the premission depressurization test. These observations validate the possibility of launching, storing, and reactivating bacteria with essential functionalities for microbial bioprocesses in RLSS.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000475278300001 Publication Date 2019-06-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1557-8070; 1531-1074 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:161342 Serial 8456  
Permanent link to this record
 

 
Author Kulkarni, S.; Gonzalez-Quiroga, A.; Nuñez, M.; Schuerewegen, C.; Perreault, P.; Goel, C.; Heynderickx, G.J.; Van Geem, K.M.; Marin, G.B. pdf  doi
openurl 
  Title An experimental and numerical study of the suppression of jets, counterflow, and backflow in vortex units Type A1 Journal article
  Year 2019 Publication AIChE journal Abbreviated Journal  
  Volume 65 Issue 8 Pages e16614-13  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Vortex units are commonly considered for various single and multiphase applications due to their process intensification capabilities. The transition from gas‐only flow to gas–solid flow remains largely unexplored nonetheless. During this transition, primary flow phenomenon, jets, and secondary flow phenomena, counterflow and backflow, are substantially reduced, before a rotating solids bed is established. This transitional flow regime is referred to as the vortex suppression regime. In the present work, this flow transition is identified and validated through experimental and computational studies in two vortex units with a scale differing by a factor of 2, using spherical aluminum and alumina particles. This experimental data supports the proposed theoretical particle monolayer solids loading that allows estimation of vortex suppression regime solids capacity for any vortex unit. It is shown that the vortex suppression regime is established at a solids loading theoretically corresponding to a monolayer being formed in the unit for 1g‐Geldart D‐ and 1g‐Geldart B‐type particles. The model closely agrees with experimental vortex suppression range for both aluminum and alumina particles. The model, as well as the experimental data, shows that the flow suppression regime depends on unit dimensions, particle diameter, and particle density but is independent of gas flow rate. This combined study, based on experimental and computational data and on a theoretical model, reveals the vortex suppression to be one of the basic operational parameters to study flow in a vortex unit and that a simple monolayer model allows to estimate the needed solids loading for any vortex device to induce this flow transition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000474620800026 Publication Date 2019-04-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0001-1541 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:162121 Serial 7945  
Permanent link to this record
 

 
Author Zhang, Z.; Rosalie, J.M.; Medhekar, N.V.; Bourgeois, L. pdf  doi
openurl 
  Title Resolving the FCC/HCP interfaces of the \gamma'(Ag2Al) precipitate phase in aluminium Type A1 Journal article
  Year 2019 Publication Acta materialia Abbreviated Journal Acta Mater  
  Volume 174 Issue 174 Pages 116-130  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The gamma'(Ag2Al) phase in the Al-Ag alloy system has served as a textbook example for understanding phase transformations, precipitating hexagonal close-packed (HCP) crystals in the face-centred cubic (FCC) aluminium matrix. The gamma' precipitates display fully coherent interfaces at their broad facets and semicoherent interfaces at their edges. Shockley partial dislocations are expected to decorate the semicoherent interface due to the FCC-HCP structural transformation. Determining the exact locations and core structures of interfacial dislocations, however, remains challenging. In this study, we used aberration-corrected scanning transmission electron microscopy and atomistic simulations to re-visit this classical system. We characterised and explained the Ag segregation at coherent interfaces in the early stage of precipitation. For semicoherent interfaces, interfacial dislocations and reconstructions were revealed by bridging advanced microstructure characterisation and atomistic simulations. In particular, we discovered a new FCC/HCP interfacial structure that displays a unique combination of Shockley partial, Lomer-Cottrell and Hirth dislocations that evolve from the known interfacial structure purely composed by Shockley partial dislocations. Our findings show that the FCC-HCP transformation is more complex than hitherto considered, due to the interplay between structure and composition confined at interfaces. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000474501300011 Publication Date 2019-05-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1359-6454 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.301 Times cited 3 Open Access  
  Notes ; The authors acknowledge funding from the Australian Research Council (LE0454166, LE110100223), the Victorian State Government and Monash University for instrumentation, and use of the facilities within the Monash Centre for Electron Microscopy. LB and NM acknowledge the financial support of the Australian Research Council (DP150100558). The authors also gratefully acknowledge the computational support from Monash Advanced Research Computing Hybrid, the National Computational Infrastructure and Pawsey Supercomputing Centre. ZZ is thankful to Monash University for a Monash Graduate Scholarship, a Monash International Postgraduate Research Scholarship and a Monash Centre for Electron Microscopy Postgraduate Scholarship. ZZ is indebted to Matthew Weyland for his training in aberration-corrected electron microscopy, Scott Findlay for his help on image simulations, Xiang Gao for alloy casting and Ian Polmear for discussions. ; Approved Most recent IF: 5.301  
  Call Number UA @ admin @ c:irua:161192 Serial 5395  
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Author Chen, Q.; Li, L.L.; Peeters, F.M. pdf  url
doi  openurl
  Title Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents Type A1 Journal article
  Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 125 Issue 24 Pages 244303  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000474439600026 Publication Date 2019-06-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 11 Open Access  
  Notes ; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ; Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:161309 Serial 5417  
Permanent link to this record
 

 
Author Grunert, O.; Robles-Aguilar, A.A.; Hernandez-Sanabria, E.; Schrey, S.D.; Reheul, D.; Van Labeke, M.-C.; Vlaeminck, S.E.; Vanderkerckhove, T.G.L.; Mysara, M.; Monsieurs, P.; Temperton, V.M.; Boon, N.; Jablonowski, N.D. url  doi
openurl 
  Title Tomato plants rather than fertilizers drive microbial community structure in horticultural growing media Type A1 Journal article
  Year 2019 Publication Scientific reports Abbreviated Journal  
  Volume 9 Issue Pages 9561  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Synthetic fertilizer production is associated with a high environmental footprint, as compounds typically dissolve rapidly leaching emissions to the atmosphere or surface waters. We tested two recovered nutrients with slower release patterns, as promising alternatives for synthetic fertilizers: struvite and a commercially available organic fertilizer. Using these fertilizers as nitrogen source, we conducted a rhizotron experiment to test their effect on plant performance and nutrient recovery in juvenile tomato plants. Plant performance was significantly improved when organic fertilizer was provided, promoting higher shoot biomass. Since the microbial community influences plant nitrogen availability, we characterized the root-associated microbial community structure and functionality. Analyses revealed distinct root microbial community structure when different fertilizers were supplied. However, plant presence significantly increased the similarity of the microbial community over time, regardless of fertilization. Additionally, the presence of the plant significantly reduced the potential ammonia oxidation rates, implying a possible role of the rhizosheath microbiome or nitrification inhibition by the plant. Our results indicate that nitrifying community members are impacted by the type of fertilizer used, while tomato plants influenced the potential ammonia-oxidizing activity of nitrogen-related rhizospheric microbial communities. These novel insights on interactions between recovered fertilizers, plant and associated microbes can contribute to develop sustainable crop production systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000473418000003 Publication Date 2019-07-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 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:160582 Serial 8674  
Permanent link to this record
 

 
Author Sakarika, M.; Spiller, M.; Baetens, R.; Donies, G.; Vanderstuyf, J.; Vinck, K.; Vrancken, K.C.; Van Barel, G.; Du Bois, E.; Vlaeminck, S.E. pdf  url
doi  openurl
  Title Proof of concept of high-rate decentralized pre-composting of kitchen waste : optimizing design and operation of a novel drum reactor Type A1 Journal article
  Year 2019 Publication Waste management Abbreviated Journal  
  Volume 91 Issue Pages 20-32  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Product development  
  Abstract Each ton of organic household waste that is collected, transported and composted incurs costs (€75/ton gate fee). Reducing the mass and volume of kitchen waste (

KW) at the point of collection can diminish transport requirements and associated costs, while also leading to an overall reduction in gate fees for final processing. To this end, the objective of this research was to deliver a proof of concept for the so-called “urban pre-composter”; a bioreactor for the decentralized, high-rate pre-treatment of KW, that aims at mass and volume reduction at the point of collection. Results show considerable reductions in mass (33%), volume (62%) and organic solids (32%) of real KW, while provision of structure material and separate collection of leachate was found to be unnecessary. The temperature profile, C/N ratio (12) and VS/TS ratio (0.69) indicated that a mature compost can be produced in 68  days (after pre-composting and main composting). An economic Monte Carlo simulation yielded that the urban pre-composter concept is not more expensive than the current approach, provided its cost per unit is €8,000–€14,500 over a 10-year period (OPEX and CAPEX, in 80% of the cases). The urban pre-composter is therefore a promising system for the efficient pre-treatment of organic household waste in an urban context.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000473378700003 Publication Date 2019-04-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0956-053x 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:159579 Serial 8426  
Permanent link to this record
 

 
Author Chin, C.-M.; Battle, P.D.; Hunter, E.C.; Avdeev, M.; Hendrickx, M.; Hadermann, J. url  doi
openurl 
  Title Stabilisation of magnetic ordering in La3Ni2-xCuxB'O9(B'=Sb,Ta,Nb) by the introduction of Cu2+ Type A1 Journal article
  Year 2019 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem  
  Volume 276 Issue 276 Pages 164-172  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract La3Ni2-xCuxB'O-9 (x = 0.25; B' = Sb, Ta, Nb: x = 0.5; B' = Nb) have been synthesized and characterised by transmission electron microscopy, neutron diffraction and magnetometry. Each adopts a perovskite-like structure (space group P2(1)/n) with two crystallographically-distinct six-coordinate sites, one occupied by a disordered arrangement of Ni2+ and Cu2+ and the other by a disordered similar to 1:2 distribution of Ni2+ and B'(5+), although some Cu2+ is found on the latter site when x = 0.5. Each composition undergoes a magnetic transition in the range 90 <= T/K <= 130 and shows a spontaneous magnetisation at 5 K; the transition temperature always exceeds that of the x = 0 composition by >= 30 K. A long-range ordered G-type ferrimagnetic structure is present in each composition, but small relaxor domains are also present. This contrasts with the pure relaxor and spin-glass behaviour of x = 0, B' = Ta, Nb, respectively.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000473372400023 Publication Date 2019-05-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.299 Times cited 2 Open Access  
  Notes ; We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and the University of Oxford for the award of a graduate scholarship. ; Approved Most recent IF: 2.299  
  Call Number UA @ admin @ c:irua:161199 Serial 5396  
Permanent link to this record
 

 
Author de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. pdf  doi
openurl 
  Title Ionized water confined in graphene nanochannels Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 18 Pages 9285-9295  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472922500028 Publication Date 2019-03-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 10 Open Access  
  Notes ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:161377 Serial 5419  
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Author Pourbabak, S.; Montero-Sistiaga, M.L.; Schryvers, D.; Van Humbeeck, J.; Vanmeensel, K. pdf  url
doi  openurl
  Title Microscopic investigation of as built and hot isostatic pressed Hastelloy X processed by Selective Laser Melting Type A1 Journal article
  Year 2019 Publication Materials characterization Abbreviated Journal Mater Charact  
  Volume 153 Issue Pages 366-371  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Microstructural characteristics of Hastelloy X produced by Selective Laser Melting have been investigated by various microscopic techniques in the as built (AB) condition and after hot isostatic pressing (HIP). At sub-grain level the AB material consists of columnar high density dislocation cells while the HIP sample consists of columnar sub-grains with lower dislocation density that originate from the original dislocation cells, contradicting existing models. The sub-grains contain nanoscale precipitates enriched in Al, Ti, Cr and O, located at sub-grain boundaries in the AB condition and within the grains after HIP. At some grain boundaries, micrometer sized chromium carbides are detected after HIP. Micro hardness within the grains was found to decrease after HIP, which was attributed to the decrease in dislocation density due to recovery annealing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472696900040 Publication Date 2019-05-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.714 Times cited 2 Open Access Not_Open_Access  
  Notes S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine and financial support. This work was also made possible through the AUHA13009 grant “TopSPIN for TEM nanostatistics” of the Flemish HERCULES foundation. Approved Most recent IF: 2.714  
  Call Number EMAT @ emat @UA @ admin @ c:irua:159974 Serial 5178  
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Author Retuerto, M.; Calle-Vallejo, F.; Pascual, L.; Lumbeeck, G.; Fernandez-Diaz, M.T.; Croft, M.; Gopalakrishnan, J.; Pena, M.A.; Hadermann, J.; Greenblatt, M.; Rojas, S. pdf  doi
openurl 
  Title La1.5Sr0.5NiMn0.5Ru0.5O6 double perovskite with enhanced ORR/OER bifunctional catalytic activity Type A1 Journal article
  Year 2019 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter  
  Volume 11 Issue 24 Pages 21454-21464  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Perovskites (ABO(3)) with transition metals in active B sites are considered alternative catalysts for the water oxidation to oxygen through the oxygen evolution reaction (OER) and for the oxygen reduction through the oxygen reduction reaction (ORR) back to water. We have synthesized a double perovskite (A(2)BB'O-6) with different cations in A, B, and B' sites, namely, ((La15Sr0.5)-Sr-.)(A)(Ni0.5Mn0.5)(B)(Ni0.5Ru0.5)(B)O-6 (LSNMR), which displays an outstanding OER/ORR bifunctional performance. The composition and structure of the oxide has been determined by powder X-ray diffraction, powder neutron diffraction, and transmission electron microscopy to be monoclinic with the space group P2(1)/n and with cationic ordering between the ions in the B and B' sites. X-ray absorption near-edge spectroscopy suggests that LSNMR presents a configuration of similar to Ni2+, similar to Mn4+, and similar to Ru5+. This bifunctional catalyst is endowed with high ORR and OER activities in alkaline media, with a remarkable bifunctional index value of similar to 0.83 V (the difference between the potentials measured at -1 mA cm(-2) for the ORR and +10 mA cm(-2) for the OER). The ORR onset potential (E-onset) of 0.94 V is among the best reported to date in alkaline media for ORR-active perovskites. The ORR mass activity of LSNMR is 1.1 A g(-1) at 0.9 V and 7.3 A g(-1) at 0.8 V. Furthermore, LSNMR is stable in a wide potential window down to 0.05 V. The OER potential to achieve a current density of 10 mA cm(-2) is 1.66 V. Density functional theory calculations demonstrate that the high ORR/OER activity of LSNMR is related to the presence of active Mn sites for the ORR- and Ru-active sites for the OER by virtue of the high symmetry of the respective reaction steps on those sites. In addition, the material is stable to ORR cycling and also considerably stable to OER cycling.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472683300019 Publication Date 2019-05-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.504 Times cited 12 Open Access  
  Notes ; This work was supported by the ENE2016-77055-C3-3-R project from the Spanish Ministry of Economy and Competitiveness (MINECO) and PIE 201480E122 from CSIC. M.R. thanks MINECO's Juan de la Cierva program for a grant (FPDI-2013-17582). F.C.-V. thanks the Spanish MEC for a Ramon y Cajal research contract (RYC-2015-18996). M.G. acknowledges the support from NSF-DMR-1507252 grant, NJ, USA. ; Approved Most recent IF: 7.504  
  Call Number UA @ admin @ c:irua:161320 Serial 5400  
Permanent link to this record
 

 
Author Florea, A.; Schram, J.; De Jong, M.; Eliaerts, J.; Van Durme, F.; Kaur, B.; Samyn, N.; De Wael, K. url  doi
openurl 
  Title Electrochemical strategies for adulterated heroin samples Type A1 Journal article
  Year 2019 Publication Analytical chemistry Abbreviated Journal Anal Chem  
  Volume 91 Issue 12 Pages 7920-7928  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Electrochemical strategies to selectively detect heroin in street samples without the use of complicated electrode modifications were developed for the first time. For this purpose, heroin, mixing agents (adulterants, cutting agent, and impurities), and their binary mixtures were subjected to square wave voltammetry measurements at bare graphite electrodes at pH 7.0 and pH 12.0, in order to elucidate the unique electrochemical fingerprint of heroin and mixing agents as well as possible interferences or reciprocal influences. Adjusting the pH from pH 7.0 to pH 12.0 allowed a more accurate detection of heroin in the presence of most common mixing agents. Furthermore, the benefit of introducing a preconditioning step prior to running square wave voltammetry on the electrochemical fingerprint enrichment was explored. Mixtures of heroin with other drugs (cocaine, 3,4-methylenedioxymethamphetamine, and morphine) were also tested to explore the possibility of their discrimination and simultaneous detection. The feasibility of the proposed electrochemical strategies was tested on realistic heroin street samples from forensic cases, showing promising results for fast, on-site detection tools of drugs of abuse.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472682000056 Publication Date 2019-05-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.32 Times cited 2 Open Access  
  Notes ; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. The authors also acknowledge IOF (UAntwerp) and Belspo for financial support. ; Approved Most recent IF: 6.32  
  Call Number UA @ admin @ c:irua:160061 Serial 5596  
Permanent link to this record
 

 
Author Li, L.L.; Peeters, F.M. url  doi
openurl 
  Title Strain engineered linear dichroism and Faraday rotation in few-layer phosphorene Type A1 Journal article
  Year 2019 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 114 Issue 24 Pages 243102  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate theoretically the linear dichroism and the Faraday rotation of strained few-layer phosphorene, where strain is applied uniaxially along the armchair or zigzag direction of the phosphorene lattice. We calculate the optical conductivity tensor of uniaxially strained few-layer phosphorene by means of the Kubo formula within the tight-binding approach. We show that the linear dichroism and the Faraday rotation of few-layer phosphorene can be significantly modulated by the applied strain. The modulation depends strongly on both the magnitude and direction of strain and becomes more pronounced with increasing number of phosphorene layers. Our results are relevant for mechano-optoelectronic applications based on optical absorption and Hall effects in strained few-layer phosphorene.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472599100029 Publication Date 2019-06-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 12 Open Access  
  Notes ; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA Project TRANS-2D-TMD. ; Approved Most recent IF: 3.411  
  Call Number UA @ admin @ c:irua:161327 Serial 5428  
Permanent link to this record
 

 
Author Chiapperino, M.A.; Bia, P.; Caratelli, D.; Gielis, J.; Mescia, L.; Dermol-Cerne, J.; Miklavcic, D. pdf  doi
openurl 
  Title Nonlinear dispersive model of electroporation for irregular nucleated cells Type A1 Journal article
  Year 2019 Publication Bioelectromagnetics Abbreviated Journal  
  Volume 40 Issue 5 Pages 331-342  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract In this work, the electroporation phenomenon induced by pulsed electric field on different nucleated biological cells is studied. A nonlinear, non-local, dispersive, and space-time multiphysics model based on Maxwell's and asymptotic Smoluchowski's equations has been developed to calculate the transmembrane voltage and pore density on both plasma and nuclear membrane perimeters. The irregular cell shape has been modeled by incorporating in the numerical algorithm the analytical functions pertaining to Gielis curves. The dielectric dispersion of the cell media has been modeled considering the multi-relaxation Debye-based relationship. Two different irregular nucleated cells have been investigated and their response has been studied applying both the dispersive and non-dispersive models. By a comparison of the obtained results, differences can be highlighted confirming the need to make use of the dispersive model to effectively investigate the cell response in terms of transmembrane voltages, pore densities, and electroporation opening angle, especially when irregular cell shapes and short electric pulses are considered. Bioelectromagnetics. 2019;40:331-342. (c) 2019 Wiley Periodicals, Inc.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472568200004 Publication Date 2019-06-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0197-8462 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:161282 Serial 8315  
Permanent link to this record
 

 
Author Wang, J.; Shin, Y.; Gauquelin, N.; Yang, Y.; Lee, C.; Jannis, D.; Verbeeck, J.; Rondinelli, J.M.; May, S.J. url  doi
openurl 
  Title Physical properties of epitaxial SrMnO2.5−δFγoxyfluoride films Type A1 Journal article
  Year 2019 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 31 Issue 36 Pages 365602  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Recently, topotactic fluorination has become an alternative way of doping epitaxial perovskite oxides through anion substitution to engineer their electronic properties instead of the more commonly used cation substitution. In this work, epitaxial oxyfluoride SrMnO2.5−δ F γ films were synthesized via topotactic fluorination of SrMnO2.5 films using polytetrafluoroethylene as the fluorine source. Oxidized SrMnO3 films were also prepared for comparison with the fluorinated samples. The F content, probed by x-ray photoemission spectroscopy, was systematically controlled by adjusting fluorination conditions. Electronic transport measurements reveal that increased F content (up to γ  =  0.14) systematically increases the electrical resistivity, despite the nominal electron-doping induced by F substitution for O in these films. In contrast, oxidized SrMnO3 exhibits a decreased resistivity and conduction activation energy. A blue-shift of optical absorption features occurs with increasing F content. Density functional theory calculations indicate that F acts as a scattering center for electronic transport, controls the observed weak ferromagnetic behavior of the films, and reduces the inter-band optical transitions in the manganite films. These results stand in contrast to bulk electron-doped La1−x Ce x MnO3, illustrating how aliovalent anionic substitutions can yield physical behavior distinct from A-site substituted perovskites with the same nominal B-site oxidation states.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472232000002 Publication Date 2019-09-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 5 Open Access  
  Notes Work at Drexel was supported by the National Science Foundation (NSF), grant number CMMI-1562223. Thin film synthesis utilized deposition instrumentation acquired through an Army Research Office DURIP grant (W911NF-14-1-0493). Y.S and J.M.R. were supported by NSF (Grant No. DMR-1454688). Calculations were performed using the QUEST HPC Facility at Northwestern, the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF Grant No. ACI-1053575, and the Center for Nanoscale Materials (Carbon Cluster). Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. J.V. and N. G. acknowledge funding from a GOA project “Solarpaint” of the University of Antwerp. D.J. acknowledges funding from FWO project G093417N from the Flemish fund for scientific research. Approved Most recent IF: 2.649  
  Call Number EMAT @ emat @UA @ admin @ c:irua:161174 Serial 5293  
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Author Amato, S.R.; Burnstock, A.; Cross, M.; Janssens, K.; Rosi, F.; Cartechini, L.; Fontana, R.; Dal Fovo, A.; Paolantoni, M.; Grazia, C.; Romani, A.; Michelin, A.; Andraud, C.; Tournie, A.; Dik, J. pdf  doi
openurl 
  Title Interpreting technical evidence from spectral imaging of paintings by Edouard Manet in the Courtauld Gallery Type A1 Journal article
  Year 2019 Publication X-ray spectrometry T2 – MA-XRF Workshop on Developments and Applications of Macro-XRF in, Conservation, Art, and Archeology, SEP 24-25, 2017, Trieste, ITALY Abbreviated Journal X-Ray Spectrom  
  Volume 48 Issue 4 Pages 282-292  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The paintings by edouard Manet in The Courtauld Gallery Dejeuner sur l'herbe (1863-68), Marguerite de Conflans en Toilette de Bal (1870-1880), Banks of the Seine at Argenteuil (1874), and A Bar at the Folies-Bergere (1882) were investigated for the first time using a range of non-invasive in situ analyses. The aims of the study were to investigate the painting techniques and materials used for this group of works and to critically evaluate the technical evidence derived from the integrated use of imaging techniques and portable spectroscopic methods in this context. The paintings were investigated by means of macro X-ray fluorescence (MA-XRF), reflection spectral imaging, portable UV-Vis-NIR spectroscopy, portable Raman spectroscopy, and reflection FTIR. MA-XRF and reflection spectral imaging allowed visualising elements in the compositions that were not visible using traditional methods of technical study. For example, MA-XRF analysis of Dejeuner sur l'herbe revealed elements of the development of the composition that provided new evidence to consider its relationship to other versions of the composition. The study also highlighted questions about the interpretation of elemental distribution maps and spectral images that did not correspond to the reworking visible in X-radiographs. For example, in A Bar at the Folies-Bergere Manet made numerous changes during painting, which were not clearly visualised with any of the techniques used. The research has wider implications for the study of Impressionist paintings, as the results will support technical studies of works by other artists of the period who used similar materials and painting methods.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472210700005 Publication Date 2018-01-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0049-8246 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.298 Times cited Open Access  
  Notes ; Financial support by the Access to Research Infrastructures activity in the Horizon 2020 Programme of the EU (IPERION CH Grant agreement 654028) is gratefully acknowledged. ; Approved Most recent IF: 1.298  
  Call Number UA @ admin @ c:irua:161296 Serial 5670  
Permanent link to this record
 

 
Author Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. pdf  url
doi  openurl
  Title First-principles study of CO and OH adsorption on in-doped ZnO surfaces Type A1 Journal article
  Year 2019 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids  
  Volume 132 Issue Pages 172-181  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to

the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of

the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy

of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher

bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting

in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic

and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic

response upon adsorption of CO.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000472124700023 Publication Date 2019-04-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3697 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.059 Times cited 7 Open Access Not_Open_Access: Available from 26.04.2021  
  Notes FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; Approved Most recent IF: 2.059  
  Call Number EMAT @ emat @UA @ admin @ c:irua:159656 Serial 5170  
Permanent link to this record
 

 
Author Yuan, H.F.; Xu, W.; Zhao, X.N.; Song, D.; Zhang, G.R.; Xiao, Y.M.; Ding, L.; Peeters, F.M. url  doi
openurl 
  Title Quantum and transport mobilities of a Na3Bi-based three-dimensional Dirac system Type A1 Journal article
  Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 99 Issue 23 Pages 235303  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The electronic and transport properties of a three-dimensional (3D) Dirac system are investigated theoretically, which is motivated by recent experimental measurements on quantum and transport mobilities in the 3D Dirac semimetal Na3Bi by J. Xiong et al. [Science 350, 413 (2015); Europhys. Lett. 114, 27002 (2016)]. The electron Hamiltonian is taken from a simplified k center dot p approach. From the obtained electronic band structure and the Fermi energy, we explain why the anomalous effect induced by the chiral anomaly and the Berry curvature in the energy band can be observed experimentally in magnetotransport coefficients in both low-and high-density samples. Moreover, the quantum and transport mobilities are calculated on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation with the electron-impurity interaction. The quantum and transport mobilities obtained from this study agree both qualitatively and quantitatively with those measured experimentally. We also examine the electron mobilities along different crystal directions in Na3Bi and find them largely anisotropic. The theoretical findings from this work can be helpful in gaining an in-depth understanding of the experimental results and of the basic electronic and transport properties of newly developed 3D Dirac systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000471983500006 Publication Date 2019-06-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 3 Open Access  
  Notes ; ; Approved Most recent IF: 3.836  
  Call Number UA @ admin @ c:irua:161329 Serial 5425  
Permanent link to this record
 

 
Author Uytdenhouwen, Y.; Bal, Km.; Michielsen, I.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. pdf  url
doi  openurl
  Title How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion Type A1 Journal article
  Year 2019 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 372 Issue Pages 1253-1264  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as

equilibrium constants, (overall) rate coefficients, and catalysis exist under plasma conditions. We specifically

investigate the existence of a so-called partial chemical equilibrium (PCE), and how process parameters and

packing properties influence this equilibrium, as well as the overall apparent rate coefficient, for CO2 splitting in

a DBD plasma reactor. The results show that a PCE can be reached, and that the position of the equilibrium, in

combination with the rate coefficient, greatly depends on the reactor parameters and operating conditions (i.e.,

power, pressure, and gap size). A higher power, higher pressure, or smaller gap size enhance both the equilibrium constant and the rate coefficient, although they cannot be independently tuned. Inserting a packing

material (non-porous SiO2 and ZrO2 spheres) in the reactor reveals interesting gap/material effects, where the

type of material dictates the position of the equilibrium and the rate (inhibition) independently. As a result, no

apparent synergistic effect or plasma-catalytic behaviour was observed for the non-porous packing materials

studied in this reaction. Within the investigated parameters, equilibrium conversions were obtained between 23

and 71%, while the rate coefficient varied between 0.027 s−1 and 0.17 s−1. This method of analysis can provide

a more fundamental insight in the overall reaction kinetics of (catalytic) plasma-based gas conversion, in order

to be able to distinguish plasma effects from true catalytic enhancement.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000471670400116 Publication Date 2019-05-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 3 Open Access Not_Open_Access: Available from 05.05.2021  
  Notes European Fund for Regional Development; FWOFWO, G.0254.14N ; University of Antwerp; FWO-FlandersFWO-Flanders, 11V8915N ; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. K. M. B. was funded as a PhD fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant 11V8915N. Approved Most recent IF: 6.216  
  Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159979 Serial 5171  
Permanent link to this record
 

 
Author Terzano, R.; Denecke, M.A.; Falkenberg, G.; Miller, B.; Paterson, D.; Janssens, K. url  doi
openurl 
  Title Recent advances in analysis of trace elements in environmental samples by X-ray based techniques (IUPAC Technical Report) Type A1 Journal article
  Year 2019 Publication Pure and applied chemistry Abbreviated Journal Pure Appl Chem  
  Volume 91 Issue 6 Pages 1029-1063  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Trace elements analysis is a fundamental challenge in environmental sciences. Scientists measure trace elements in environmental media in order to assess the quality and safety of ecosystems and to quantify the burden of anthropogenic pollution. Among the available analytical techniques, X-ray based methods are particularly powerful, as they can quantify trace elements in situ. Chemical extraction is not required, as is the case for many other analytical techniques. In the last few years, the potential for X-ray techniques to be applied in the environmental sciences has dramatically increased due to developments in laboratory instruments and synchrotron radiation facilities with improved sensitivity and spatial resolution. In this report, we summarize the principles of the X-ray based analytical techniques most frequently employed to study trace elements in environmental samples. We report on the most recent developments in laboratory and synchrotron techniques, as well as advances in instrumentation, with a special attention on X-ray sources, detectors, and optics. Lastly, we inform readers on recent applications of X-ray based analysis to different environmental matrices, such as soil, sediments, waters, wastes, living organisms, geological samples, and atmospheric particulate, and we report examples of sample preparation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000471262400011 Publication Date 2019-05-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0033-4545 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.626 Times cited 3 Open Access  
  Notes ; This document was developed as a part of IUPAC, Funder Id: http://dx.doi.org/ 10.13039/100006987, Project #2016-019-2-600 “Trace elements analysis of environmental samples with X-rays: from synchrotron to lab and from lab to synchrotron” led by Roberto Terzano (Task Group Chair). Task Group Members for this project were: Melissa Anne Denecke, Gerald Falkenberg, Armin Gross, Koen Janssens, Bradley Miller, David Paterson, Ryan Tappero, Fang-Jie Zhao. Their contribution to the project is gratefully acknowledged. ; Approved Most recent IF: 2.626  
  Call Number UA @ admin @ c:irua:161369 Serial 5803  
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Author Chekol Zewdie, M.; Van Passel, S.; Cools, J.; Tenessa, D.B.; Ayele, Z.A.; Tsegaye, E.A.; Minale, A.S.; Nyssen, J. pdf  doi
openurl 
  Title Direct and indirect effect of irrigation water availability on crop revenue in northwest Ethiopia : a structural equation model Type A1 Journal article
  Year 2019 Publication Agricultural Water Management Abbreviated Journal Agr Water Manage  
  Volume 220 Issue 220 Pages 27-35  
  Keywords A1 Journal article; Economics; Engineering Management (ENM)  
  Abstract Development of a clear understanding of the relationship between the availability of dam-driven irrigation water and crop revenue is important in poverty reduction and food security process. As a result, large research efforts are devoted to understanding the relationship between the availability of irrigation water and crop revenue. However, earlier studies do have several limitations. For example, without considering its indirect effect, prior studies focused solely on the direct effect of availability of irrigation water on crop revue. In this study, using a structural equation model analysis, the direct and indirect effect of availability of dam-driven irrigation water on crop revenue is decomposed and quantified specifically for the Koga irrigation scheme, located in the Mecha district of Amhara region in Ethiopia. A primary data set was collected from a randomly selected sample of 450 households in the Koga irrigation scheme. More than half of the households (254) are supported by the Koga Dam irrigation water during the dry season, and the other 196 households depended only on rainfall. The results of the study showed that, in addition to its direct effect, the availability of irrigation water indirectly affected crop revenue through receptivity of the farmers to use modern farm inputs. Around 27 percent of the total effect of dam-driven irrigation water on crop revenue was mediated by farmers’ receptivity to use yield-enhancing modern farm inputs. The results of this study suggested that the availability of irrigation water is essential to improve both crop revenue and receptivity of the farmers to use modern farm inputs. This finding also drives a strategic framework that the receptivity of the farmers to use modern farm inputs is crucial for utilizing the positive effects of irrigation water availability on crop revenue.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000470941300003 Publication Date 2019-04-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0378-3774 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.848 Times cited 1 Open Access  
  Notes ; The authors would like to thank Bahir Dar University – Institutional University Cooperation (BDU-IUC) VLIR_UOS project for providing us enough funds for the completion of this study. Special gratitude is given to Abrehet Kahassay and Kassahun Birhanu for helping us to map the study area; and to the data collectors (Hilemichael Fentahun, Etsehewot Birara, and Tsegachewu Degu) for their commitment. The authors gratefully acknowledge the Koga Irrigation Scheme office managers, Tewachewu Abebe, and his colleagues for their support during the data collection. The authors also acknowledge the farmers (respondents) for their willingness to spend time responding honestly to questions. ; Approved Most recent IF: 2.848  
  Call Number UA @ admin @ c:irua:159246 Serial 6182  
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Author Jishkariani, D.; Elbert, K.C.; Wu, Y.; Lee, J.D.; Hermes, M.; Wang, D.; van Blaaderen, A.; Murray, C.B. pdf  doi
openurl 
  Title Nanocrystal Core Size and Shape Substitutional Doping and Underlying Crystalline Order in Nanocrystal Superlattices Type A1 Journal article
  Year 2019 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 13 Issue 5 Pages 5712-5719  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Substitutional doping is a potentially powerful technique to control the properties of nanocrystal (NC) superlattices (SLs). However, not every NC can be substituted into any lattice, as the NCs have to be close in size and shape, limiting the application of substitutional doping. Here we show that this limitation can be overcome by employing ligands of various size. We show that small NCs with long ligands can be substituted into SLs of big NCs with short ligands. Furthermore, we show that shape differences can also be overcome and that cubes can substitute spheres when both are coated with long ligands. Finally, we use the NC effective ligand size, softness, and effective overall size ratio to explain observed doping behaviors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000469886300078 Publication Date 2019-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 6 Open Access Not_Open_Access  
  Notes ; This work was supported by the University of Pennsylvania's NSF MRSEC under award no. DMR-112090 and the CNRS-UPENN-SOLVAY through the Complex Assemblies of Soft Matter Laboratory (COMPASS). K.C.E. acknowledges support from the NSF Graduate Research Fellowship Program under grant no. DGE-1321851. C.B.M. acknowledges the Richard Perry University Professorship at the University of Pennsylvania. D.W. and A.v.B. 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. M.H. was supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. The authors thank EM square in Utrecht University for the access to the microscopes. ; Approved Most recent IF: 13.942  
  Call Number UA @ admin @ c:irua:160344 Serial 5256  
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Author Sui, Y.; Muys, M.; Van de Waal, D.; D'Adamo, S.; Vermeir, P.; Fernandes, T.V.; Vlaeminck, S.E. pdf  url
doi  openurl
  Title Enhancement of co-production of nutritional protein and carotenoids in Dunaliella salina using a two-phase cultivation assisted by nitrogen level and light intensity Type A1 Journal article
  Year 2019 Publication Bioresource technology Abbreviated Journal  
  Volume 287 Issue Pages 121398  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Microalga Dunaliella salina is known for its carotenogenesis. At the same time, it can also produce high-quality protein. The optimal conditions for D. salina to co-produce intracellular pools of both compounds, however, are yet unknown. This study investigated a two-phase cultivation strategy to optimize combined high-quality protein and carotenoid production of D. salina. In phase-one, a gradient of nitrogen concentrations was tested. In phase-two, effects of nitrogen pulse and high illumination were tested. Results reveal optimized protein quantity, quality (expressed as essential amino acid index EAAI) and carotenoids content in a two-phase cultivation, where short nitrogen starvation in phase-one was followed by high illumination during phase-two. Adopting this strategy, productivities of protein, EAA and carotenoids reached 22, 7 and 3 mg/L/d, respectively, with an EAAI of 1.1. The quality of this biomass surpasses FAO/WHO standard for human nutrition, and the observed level of β-carotene presents high antioxidant pro-vitamin A activity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000469414500008 Publication Date 2019-04-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0960-8524 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:159661 Serial 7916  
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