| |
Records |
Links |
|
Author |
De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B. |
|
| |
Title |
Correlation and current anomalies in helical quantum dots |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
94 |
Issue |
94 |
Pages |
155111 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract  |
We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000385242200001 |
Publication Date |
2016-10-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:137234 |
Serial |
4351 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Li, L.L.; Xu, W.; Peeters, F.M. |
|
| |
Title |
Intrinsic optical anisotropy of [001]-grown short-period InAs/GaSb superlattices |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
82 |
Issue |
23 |
Pages |
235422-235422,10 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We theoretically investigate the intrinsic optical anisotropy or polarization induced by the microscopic interface asymmetry (MIA) in no-common-atom (NCA) InAs/GaSb superlattices (SLs) grown along the [001] direction. The eight-band K⋅P model is used to calculate the electronic band structures and incorporates the MIA effect. A Boltzmann equation approach is employed to calculate the optical properties. We found that in NCA InAs/GaSb SLs, the MIA effect causes a large in-plane optical anisotropy for linearly polarized light and the largest anisotropy occurs for light polarized along the [110] and [11̅ 0] directions. The relative difference between the optical-absorption coefficient for [110]-polarized light and that for [11̅ 0]-polarized light is found to be larger than 50%. The dependence of the in-plane optical anisotropy on temperature, photoexcited carrier density, and layer width is examined in detail. This study is important for optical devices which require the polarization control and selectivity. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000286768800007 |
Publication Date |
2010-12-13 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
; This work was supported partly by the Flemish Science Foundation (FWO-VL), the Belgium Science Policy (IAP), the NSF of China (Grants No. 10664006, No. 10504036, and No. 90503005), Special Funds of 973 Project of China (Grant No. 2005CB623603), and Knowledge Innovation Program of the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
|
| |
Call Number |
UA @ lucian @ c:irua:88909 |
Serial |
1717 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Xue, C.; He, A.; Milošević, M.V.; Silhanek, A., V; Zhou, Y.-H. |
|
| |
Title |
Open circuit voltage generated by dragging superconducting vortices with a dynamic pinning potential |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
21 |
Issue |
11 |
Pages |
113044 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We theoretically investigate, through Ginzburg?Landau simulations, the possibility to induce an open circuit voltage in absence of applied current, by dragging superconducting vortices with a dynamic pinning array as for instance that created by a nearby sliding vortex lattice or moving laser spots. Different dynamic regimes, such as synchronous vortex motion or dynamic vortex chains consisting of laggard vortices, can be observed by varying the velocity of the sliding pinning potential and the applied magnetic field. Additionally, due to the edge barrier, significantly different induced voltage is found depending on whether the vortices are dragged along the superconducting strip or perpendicular to the lateral edges. The output voltage in the proposed mesoscopic superconducting dynamo can be tuned by varying size, density and directions of the sliding pinning potential. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000498853700001 |
Publication Date |
2019-11-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.786 |
|
| |
Call Number |
UA @ admin @ c:irua:165158 |
Serial |
6317 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Van der Donck, M.; Peeters, F.M. |
|
| |
Title |
Rich many-body phase diagram of electrons and holes in doped monolayer transition metal dichalcogenides |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
98 |
Issue |
11 |
Pages |
115432 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We use a variational technique to study the many-body phase diagram of electrons and holes in n-doped and p-doped monolayer transition metal dichalcogenides (TMDs). We find a total of four different phases. (i) A fully spin polarized and valley polarized ferromagnetic state. (ii) A state with no global spin polarization but with spin polarization in each valley separately, i.e., spin-valley locking. (iii) A state with spin polarization in one of the valleys and little to no spin polarization in the other valley. (iv) A paramagnetic state with no valley polarization. These phases are separated by first-order phase transitions and are determined by the particle density and the dielectric constant of the substrate. We find that in the presence of a perpendicular magnetic field the four different phases persist. In the case of n-doped MoS2, a fifth phase, which is completely valley polarized but not spin polarized, appears for magnetic fields larger than 7 T and for magnetic fields larger than 23 T completely replaces the second phase. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
|
| |
Language |
|
Wos |
000445507000009 |
Publication Date |
2018-09-24 |
|
| |
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 |
8 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for MVDD and by the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:153622UA @ admin @ c:irua:153622 |
Serial |
5125 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Berdiyorov, G.R.; Savel'ev, S.; Kusmartsev, F.V.; Peeters, F.M. |
|
| |
Title |
Effect of ordered array of magnetic dots on the dynamics of Josephson vortices in stacked SNS Josephson junctions under DC and AC current |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
|
| |
Volume |
88 |
Issue |
88 |
Pages |
286 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We use the anisotropic time-dependent Ginzburg-Landau theory to investigate the effect of a square array of out-of-plane magnetic dots on the dynamics of Josephson vortices (fluxons) in artificial stacks of superconducting-normal-superconducting (SNS) Josephson junctions in the presence of external DC and AC currents. Periodic pinning due to the magnetic dots distorts the triangular lattice of fluxons and results in the appearance of commensurability features in the current-voltage characteristics of the system. For the larger values of the magnetization, additional peaks appear in the voltage-time characteristics of the system due to the creation and annihilation of vortex-antivortex pairs. Peculiar changes in the response of the system to the applied current is found resulting in a “superradiant” vortex-flow state at large current values, where a rectangular lattice of moving vortices is formed. Synchronizing the motion of fluxons by adding a small ac component to the biasing dc current is realized. However, we found that synchronization becomes difficult for large magnetization of the dots due to the formation of vortex-antivortex pairs. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
| |
Language |
|
Wos |
000363960900002 |
Publication Date |
2015-10-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1434-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.461 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; This work was supported by EU Marie Curie (Project No. 253057). ; |
Approved |
Most recent IF: 1.461; 2015 IF: 1.345 |
|
| |
Call Number |
UA @ lucian @ c:irua:129509 |
Serial |
4166 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Topalovic, D.B.; Arsoski, V.V.; Pavlovic, S.; Cukaric, N.A.; Tadic, M.Z.; Peeters, F.M. |
|
| |
Title |
On improving accuracy of finite-element solutions of the effective-mass Schrodinger equation for interdiffused quantum wells and quantum wires |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Communications in theoretical physics |
Abbreviated Journal |
Commun Theor Phys |
|
| |
Volume |
65 |
Issue |
1 |
Pages |
105-113 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We use the Galerkin approach and the finite-element method to numerically solve the effective-mass Schrodinger equation. The accuracy of the solution is explored as it varies with the range of the numerical domain. The model potentials are those of interdiffused semiconductor quantum wells and axially symmetric quantum wires. Also, the model of a linear harmonic oscillator is considered for comparison reasons. It is demonstrated that the absolute error of the electron ground state energy level exhibits a minimum at a certain domain range, which is thus considered to be optimal. This range is found to depend on the number of mesh nodes N approximately as alpha(0) log(e)(alpha 1) (alpha N-2), where the values of the constants alpha(0), alpha(1), and alpha(2) are determined by fitting the numerical data. And the optimal range is found to be a weak function of the diffusion length. Moreover, it was demonstrated that a domain range adaptation to the optimal value leads to substantial improvement of accuracy of the solution of the Schrodinger equation. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Wallingford |
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
|
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0253-6102; 1572-9494 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
0.989 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 0.989 |
|
| |
Call Number |
UA @ lucian @ c:irua:133213 |
Serial |
4216 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Jabłoński, M.B.; Stefaniak, E.A.; Darchuk, L.; Turzańska, K.; Gorzelak, M.; Kuduk, R.; Dorriné, W.; Van Grieken, R. |
|
| |
Title |
Microchemical investigation of bone derived from mice treated with strontium in different chemical forms using scanning electron microscopy and micro-Raman spectroscopy |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Microchemical journal |
Abbreviated Journal |
|
|
| |
Volume |
108 |
Issue |
|
Pages |
168-173 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
We used SEM/EDX and micro-Raman spectroscopy to investigate the chemical changes (both on the level of elementary and molecular composition) of mice bones when strontium is incorporated in their microstructure after being administered in the form of two salts: chloride and ranelate. Strontium accumulated mainly in vicinity of bone edges, both cortical and close to bone marrow. The distribution of other elements comprising bone samples (Ca, P, Mg, K etc.) was also determined by energy-dispersive X-ray analysis (EDX). The area adjacent to a cortical bone edge with accumulated strontium has presented modified Raman spectral profiles. Besides most of the Raman bands typical for both mineral (hydroxyapatite with carbonate substitution type B) and organic phases of a bone, we observed a Raman band at 811 cm− 1. It was detected regularly in the sample with high strontium concentration. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000316427100027 |
Publication Date |
2012-10-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0026-265x; 0026-265x |
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:107882 |
Serial |
8246 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Li, Z.; Covaci, L.; Berciu, M.; Baillie, D.; Marsiglio, F. |
|
| |
Title |
Impact of spin-orbit coupling on the Holstein polaron |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
83 |
Issue |
19 |
Pages |
195104-195104,9 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We utilize an exact variational numerical procedure to calculate the ground state properties of a polaron in the presence of a Rashba-like spin-orbit interaction. Our results corroborate previous work performed with the momentum average approximation and with weak-coupling perturbation theory. We find that spin-orbit coupling increases the effective mass in the regime with weak electron-phonon coupling, and decreases the effective mass in the regimes of intermediate and strong electron-phonon coupling. Analytical strong-coupling perturbation theory results confirm our numerical results in the small-polaron regime. A large amount of spin-orbit coupling can lead to a significant lowering of the polaron effective mass. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000290162500001 |
Publication Date |
2011-05-03 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
|
|
| |
Notes |
; This work was supported in part by the Natural Sciences and Engineering Research Council of Canada (NSERC), by ICORE (Alberta), by Alberta Ingenuity, by the Flemish Science Foundation (FWO-Vl), and by the Canadian Institute for Advanced Research (CIfAR). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
|
| |
Call Number |
UA @ lucian @ c:irua:89718 |
Serial |
1561 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Parrilla, M.; Detamornrat, U.; Domínguez-Robles, J.; Tunca, S.; Donnelly, R.F.; De Wael, K. |
|
| |
Title |
Wearable microneedle-based array patches for continuous electrochemical monitoring and drug delivery : toward a closed-loop system for methotrexate treatment |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
ACS sensors |
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
acssensors.3c01381-10 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
|
| |
Abstract |
Wearable devices based on microneedle (MN) technology have recently emerged as tools for in situ transdermal sensing or delivery in interstitial fluid (ISF). Particularly, MN-based electrochemical sensors allow the continuous monitoring of analytes in a minimally invasive manner through ISF. Exogenous small molecules found in ISF such as therapeutic drugs are ideal candidates for MN sensors due to their correlation with blood levels and their relevance for the optimal management of personalized therapies. Herein, a hollow MN array patch is modified with conductive pastes and functionalized with cross-linked chitosan to develop an MN-based voltammetric sensor for continuous monitoring of methotrexate (MTX). Interestingly, the chitosan coating avoids biofouling while enabling the adsorption of MTX at the electrode’s surface for sensitive analysis. The MN sensor exhibits excellent analytical performance in vitro with protein-enriched artificial ISF and ex vivo under a Franz diffusion cell configuration. The MN sensor shows a linear range from 25 to 400 μM, which fits within the therapeutic range of high-dose MTX treatment for cancer patients and an excellent continuous operation for more than two days. Moreover, an iontophoretic hollow MN array patch is developed with the integration of both the anode and cathode in the single MN array patch. The ex vivo characterization demonstrates the transdermal on-demand drug delivery of MTX. Overall, the combination of both MN patches represents impactful progress in closed-loop systems for therapeutic drug management in disorders such as cancer, rheumatoid arthritis, or psoriasis. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
001109702900001 |
Publication Date |
2023-10-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2379-3694 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.9 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 19.04.2024 |
|
| |
Notes |
|
Approved |
Most recent IF: 8.9; 2023 IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:200074 |
Serial |
8956 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Parrilla, M.; Vanhooydonck, A.; Johns, M.; Watts, R.; De Wael, K. |
|
| |
Title |
3D-printed microneedle-based potentiometric sensor for pH monitoring in skin interstitial fluid |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
|
|
| |
Volume |
378 |
Issue |
|
Pages |
133159-10 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Internet Data Lab (IDLab); Product development; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
|
| |
Abstract |
Wearable electrochemical sensors are driven by the user-friendly capability of continuous monitoring of key biomarkers for diagnostic or therapeutic operations. Particularly, microneedle (MN)-based sensors can access the interstitial fluid (ISF) in the dermis layer of skin to carry out on-body transdermal detection of analytes. Interestingly, 3D-printing technology allows for rapid and versatile prototyping reaching micrometer resolution. Herein, for the first time, we explore 3D-printed hollow MN patches (1 mm height x 1 mm base with 0.3 mm hole) which are modified with conductive inks to develop a potentiometric sensor for pH monitoring. First, the piercing capability of 3D-printed MN patches is demonstrated by using the parafilm model and their insertion in porcine skin. Subsequently, the hollow MNs are filled with conductive inks to engineer a set of microelectrodes. Thereafter, the working and reference electrodes are properly modified with polyaniline and polyvinyl butyral, respectively, toward a highly stable potentiometric cell. A full in vitro characterization is performed within a broad range of pH (i.e. pH 4 to pH 9). Besides, the MN sensor is analytically assessed in phantom gel and pierced on porcine skin to evaluate the resilience of the MN sensor. Finally, the MN sensor is pierced on the forearm of a subject and tested for its on-body monitoring capability. Overall, 3D-printed MN-based potentiometric sensing brings a versatile and affordable technology to minimally-invasively monitor key physiological parameters in the body. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000904590500008 |
Publication Date |
2022-12-12 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:192381 |
Serial |
8824 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Parrilla, M.; Vanhooydonck, A.; Watts, R.; De Wael, K. |
|
| |
Title |
Wearable wristband-based electrochemical sensor for the detection of phenylalanine in biofluids |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Biosensors and bioelectronics |
Abbreviated Journal |
|
|
| |
Volume |
197 |
Issue |
|
Pages |
|
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Product development; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
|
| |
Abstract |
Wearable electrochemical sensors are driven by the user-friendly capability of on-site detection of key biomarkers for health management. Despite the advances in biomolecule monitoring such as glucose, still, several unmet clinical challenges need to be addressed. For example, patients suffering from phenylketonuria (PKU) should be able to monitor their phenylalanine (PHE) level in a rapid, decentralized, and affordable manner to avoid high levels of PHE in the body which can lead to a profound and irreversible mental disability. Herein, we report a wearable wristband electrochemical sensor for the monitoring of PHE tackling the necessity of controlling PHE levels in PHE hydroxylase deficiency patients. The proposed electrochemical sensor is based on a screen-printed electrode (SPE) modified with a membrane consisting of Nafion, to avoid interferences in biofluids. The membrane also consists of sodium 1,2-naphthoquinone-4-sulphonate for the in situ derivatization of PHE into an electroactive product, allowing its electrochemical oxidation at the surface of the SPE in alkaline conditions. Importantly, the electrochemical sensor is integrated into a wristband configuration to enhance user interaction and engage the patient with PHE self-monitoring. Besides, a paper-based sampling strategy is designed to alkalinize the real sample without the need for sample pretreatment, and thus simplify the analytical process. Finally, the wearable device is tested for the determination of PHE in saliva and blood serum. The proposed wristband-based sensor is expected to impact the PKU self-monitoring, facilitating the daily lives of PKU patients toward optimal therapy and disease management. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000719366400003 |
Publication Date |
2021-11-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0956-5663 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:183086 |
Serial |
8957 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Teymourian, H.; Parrilla, M.; Sempionatto, J.R.; Montiel, N.F.; Barfidokht, A.; Van Echelpoel, R.; De Wael, K.; Wang, J. |
|
| |
Title |
Wearable Electrochemical Sensors for the Monitoring and Screening of Drugs |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Sensors |
Abbreviated Journal |
Acs Sensors |
|
| |
Volume |
5 |
Issue |
9 |
Pages |
2679-2700 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
Wearable electrochemical sensors capable of noninvasive monitoring of chemical markers represent a rapidly emerging digital-health technology. Recent advances toward wearable continuous glucose monitoring (CGM) systems have ignited tremendous interest in expanding such sensor technology to other important fields. This article reviews for the first time wearable electrochemical sensors for monitoring therapeutic drugs and drugs of abuse. This rapidly emerging class of drug-sensing wearable devices addresses the growing demand for personalized medicine, toward improved therapeutic outcomes while minimizing the side effects of drugs and the related medical expenses. Continuous, noninvasive monitoring of therapeutic drugs within bodily fluids empowers clinicians and patients to correlate the pharmacokinetic properties with optimal outcomes by realizing patient-specific dose regulation and tracking dynamic changes in pharmacokinetics behavior while assuring the medication adherence of patients. Furthermore, wearable electrochemical drug monitoring devices can also serve as powerful screening tools in the hands of law enforcement agents to combat drug trafficking and support on-site forensic investigations. The review covers various wearable form factors developed for noninvasive monitoring of therapeutic drugs in different body fluids and toward on-site screening of drugs of abuse. The future prospects of such wearable drug monitoring devices are presented with the ultimate goals of introducing accurate real-time drug monitoring protocols and autonomous closed-loop platforms toward precise dose regulation and optimal therapeutic outcomes. Finally, current unmet challenges and existing gaps are discussed for motivating future technological innovations regarding personalized therapy. The current pace of developments and the tremendous market opportunities for such wearable drug monitoring platforms are expected to drive intense future research and
commercialization efforts. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000573560800003 |
Publication Date |
2020-09-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2379-3694 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.9 |
Times cited |
|
Open Access |
|
|
| |
Notes |
Horizon 2020 Framework Programme, 833787 ; Center of Wearable Sensors, University of California San Diego; |
Approved |
Most recent IF: 8.9; 2020 IF: NA |
|
| |
Call Number |
AXES @ axes @c:irua:170894 |
Serial |
6436 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Marchand, D.; Covaci, L.; Berciu, M.; Franz, M. |
|
| |
Title |
Giant proximity effect in a phase-fluctuating superconductor |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Physical Review Letters |
Abbreviated Journal |
Phys Rev Lett |
|
| |
Volume |
101 |
Issue |
9 |
Pages |
097004 |
|
| |
Keywords |
A1 Journal article |
|
| |
Abstract |
When a tunneling barrier between two superconductors is formed by a normal material that would be a superconductor in the absence of phase fluctuations, the resulting Josephson effect can undergo an enormous enhancement. We establish this novel proximity effect by a general argument as well as a numerical simulation and argue that it may underlie recent experimental observations of the giant proximity effect between two cuprate superconductors separated by a barrier made of the same material rendered normal by severe underdoping. |
|
| |
Address |
Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, Canada V6T 1Z1 |
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
English |
Wos |
000259195800055 |
Publication Date |
2008-08-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0031-9007 |
ISBN |
|
Additional Links |
|
|
| |
Impact Factor |
8.462 |
Times cited |
17 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 8.462; 2008 IF: 7.180 |
|
| |
Call Number |
UA @ lucian @ |
Serial |
4433 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V |
|
| |
Title |
Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
|
| |
Volume |
20 |
Issue |
5 |
Pages |
3808-3818 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000535255300114 |
Publication Date |
2020-04-20 |
|
| |
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 |
10.8 |
Times cited |
16 |
Open Access |
|
|
| |
Notes |
; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
|
| |
Call Number |
UA @ admin @ c:irua:170264 |
Serial |
6507 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Mahadi, A.H.; Ye, L.; Fairclough, S.M.; Qu, J.; Wu, S.; Chen, W.; Papaioannou, E.; Ray, B.; Pennycook, T.J.; Haigh, S.J.; Young, N.P.; Tedsree, K.; Metcalfe, I.S.; Tsang, S.C.E. |
|
| |
Title |
Beyond surface redox and oxygen mobility at pd-polar ceria (100) interface : underlying principle for strong metal-support interactions in green catalysis |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Catalysis B-Environmental |
Abbreviated Journal |
Appl Catal B-Environ |
|
| |
Volume |
270 |
Issue |
|
Pages |
118843 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
When ceria is used as a support for many redox catalysis involved in green catalysis, it is well-known that the overlying noble metal can gain access to a significant quantity of oxygen atoms with high mobility and fast reduction and oxidation properties under mild conditions. However, it is as yet unclear what the underlying principle and the nature of the ceria surface involved are. By using two tailored morphologies of ceria nanocrystals, namely cubes and rods, it is demonstrated from Scanning Transmission Electron Microscopy with Electron Energy Loss Spectroscopy (STEM-EELS) mapping and Pulse Isotopic Exchange (PIE) that ceria nano-cubes terminated with a polar surface (100) can give access to more than the top most layer of surface oxygen atoms. Also, they give higher oxygen mobility than ceria nanorods with a non-polar facet of (110). A new insight for the possible additional role of polar ceria surface plays in the oxygen mobility is obtained from Density Functional Theory (DFT) calculations which suggest that the (100) surface sites that has more than half-filled O on same plane can drive oxygen atoms to oxidise adsorbate(s) on Pd due to the strong electrostatic repulsion. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000526110500007 |
Publication Date |
2020-03-04 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
22.1 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 22.1; 2020 IF: 9.446 |
|
| |
Call Number |
UA @ admin @ c:irua:183959 |
Serial |
6856 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
|
| |
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 |
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 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Longo, R.; Ferrarotti, M.; Garcia Sánchez, C.; Derudi, M.; Parente, A. |
|
| |
Title |
Advanced turbulence models and boundary conditions for flows around different configurations of ground-mounted buildings |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of wind engineering and industrial aerodynamics |
Abbreviated Journal |
J Wind Eng Ind Aerod |
|
| |
Volume |
167 |
Issue |
|
Pages |
160-182 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
When dealing with Atmospheric Boundary Layer (ABL) simulations, commercial computational fluid dynamics (CFD) acquires a strategic resonance. Thanks to its good compromise between accuracy of results and calculation time, RANS still represents a valid alternative to more resource-demanding methods. However, focusing on the models' performances in urban studies, LES generally outmatches RANS results, even if the former is at least one order of magnitude more expensive. Consequently, the present work aims to propose a variety of approaches meant to solve some of the major problems linked to RANS simulations and to further improve its accuracy in typical urban contexts. All of these models are capable of switching from an undisturbed flux formulation to a disturbed one through a local deviation or a marker function. For undisturbed flows, a comprehensive approach is adopted, solving the issue of the erroneous stream-wise gradients affecting the turbulent profiles. Around obstacles, Non-Linear Eddy-Viscosity closures are adopted, due to their prominent capability in capturing the anisotropy of turbulence. The purpose of this work is then to propose a new Building Influence Area concept and to offer more affordable alternatives to LES simulations without sacrificing a good grade of accuracy. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000405766600013 |
Publication Date |
2017-05-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0167-6105 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.049 |
Times cited |
9 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; ; |
Approved |
Most recent IF: 2.049 |
|
| |
Call Number |
UA @ lucian @ c:irua:145191 |
Serial |
4713 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zhao, X.N.; Xu, W.; Xiao, Y.M.; Van Duppen, B. |
|
| |
Title |
Spin polarization in monolayer MoS₂ in the presence of proximity-induced interactions |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
International Journal Of Modern Physics C |
Abbreviated Journal |
Int J Mod Phys C |
|
| |
Volume |
31 |
Issue |
10 |
Pages |
2050143 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
When monolayer (ML) MoS2 is placed on a substrate, the proximity-induced interactions such as the Rashba spin-orbit coupling (RSOC) and exchange interaction (EI) can be introduced. Thus, the electronic system can behave like a spintronic device. In this study, we present a theoretical study on how the presence of the RSCO and EI can lead to the band splitting, the lifting of the valley degeneracy and to the spin polarization in n- and p-type ML MoS2. We find that the maxima of the in-plane spin orientation in the conduction and valence bands in ML MoS2 depend on the Rashba parameter and the effective Zeeman field factor. At a fixed Rashba parameter, the minima of the split conduction band and the maxima of the split valence band along with the spin polarization in ML MoS2 can be tuned effectively by varying the effective Zeeman field factor. On the basis that the EI can be induced by placing the ML MoS2 on a ferromagnetic substrate or by magnetic doping in ML MoS2, we predict that the interesting spintronic effects can be observed in n- and p-type ML MoS2. This work can be helpful to gain an in-depth understanding of the basic physical properties of ML MoS2 for application in advanced electronic and optoelectronic devices. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000583803200009 |
Publication Date |
2020-06-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0129-1831 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
1.9 |
Times cited |
|
Open Access |
|
|
| |
Notes |
; This work was supported by the Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province and by the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 1.9; 2020 IF: 1.171 |
|
| |
Call Number |
UA @ admin @ c:irua:173635 |
Serial |
6609 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bercx, M.; Partoens, B.; Lamoen, D. |
|
| |
Title |
Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
99 |
Issue |
8 |
Pages |
085413 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as
well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well
as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by
Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we
present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use
first-principles density functional theory calculations to acquire the necessary input and introduce the concept of
electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance
on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain
yield spectra that match closely to the experimental results of Hagstrum. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000458367800010 |
Publication Date |
2019-02-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
OpenAccess |
|
| |
Notes |
We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:157174 |
Serial |
5154 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Hillen, M.; Sels, S.; Ribbens, B.; Verspeek, S.; Janssens, K.; Van der Snickt, G.; Steenackers, G. |
|
| |
Title |
Qualitative Comparison of Lock-in Thermography (LIT) and Pulse Phase Thermography (PPT) in Mid-Wave and Long-Wave Infrared for the Inspection of Paintings |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Applied Sciences |
Abbreviated Journal |
Appl Sci-Basel |
|
| |
Volume |
13 |
Issue |
7 |
Pages |
1-13 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Art; Antwerp Cultural Heritage Sciences (ARCHES); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
|
| |
Abstract |
When studying paintings with active infrared thermography (IRT), minimizing the temperature fluctuations and thermal shock during a measurement becomes important. Under these conditions, it might be beneficial to use lock-in thermography instead of the conventionally used pulse thermography (PT). This study compared the observations made with lock-in thermography (LIT) and pulse phase thermography (PPT) with halogen light excitation. Three distinctly different paintings were examined. The LIT measurements caused smaller temperature fluctuations and, overall, the phase images appeared to have a higher contrast and less noise. However, in the PPT phase images, the upper paint layer was less visible, an aspect which is of particular interest when trying to observe subsurface defects or the structure of the support. The influence of the spectral range of the cameras on the results was also investigated. All measurements were taken with a mid-wave infrared (MWIR) and long wave infrared (LWIR) camera. The results show that there is a significant number of direct reflection artifacts, caused by the use of the halogen light sources when using the MWIR camera. Adding a long-pass filter to the MWIR camera eliminated most of these artifacts. All results are presented in a side-by-side comparison. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000972133900001 |
Publication Date |
2023-03-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2076-3417 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 1.679 |
|
| |
Call Number |
UA @ admin @ c:irua:194898 |
Serial |
7333 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tytgat, T.; Hauchecorne, B.; Abakumov, A.M.; Smits, M.; Verbruggen, S.W.; Lenaerts, S. |
|
| |
Title |
Photocatalytic process optimisation for ethylene oxidation |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
|
| |
Volume |
209 |
Issue |
|
Pages |
494-500 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
When studying photocatalysis it is important to consider, beside the chemical approach, the engineering part related to process optimisation. To achieve this a fixed bed photocatalytic set-up consisting of different catalyst placings, in order to vary catalyst distribution, is studied. The use of a fixed quantity of catalyst placed packed or randomly distributed in the reactor, results in an almost double degradation for the distributed catalyst. Applying this knowledge leads to an improved performance with limited use of catalyst. A reactor only half filled with catalyst leads to higher degradation performance compared to a completely filled reactor. Taking into account this simple process optimisation by better distributing the catalyst a more sustainable photocatalytic air purification process is achieved. (C) 2012 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
|
| |
Language |
|
Wos |
000311190500058 |
Publication Date |
2012-08-22 |
|
| |
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 |
12 |
Open Access |
|
|
| |
Notes |
; We are grateful for the delivered photocatalyst by Evonik as well as for the PhD grant (T. Tytgat) given by the Institute of Innovation by Science and Technology in Flanders (IWT). ; |
Approved |
Most recent IF: 6.216; 2012 IF: 3.473 |
|
| |
Call Number |
UA @ lucian @ c:irua:105185 |
Serial |
2609 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Mulkers, J.; Milošević, M.V.; Van Waeyenberge, B. |
|
| |
Title |
Cycloidal versus skyrmionic states in mesoscopic chiral magnets |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
93 |
Issue |
93 |
Pages |
214405 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
When subjected to the interfacially induced Dzyaloshinskii-Moriya interaction, the ground state in thin ferromagnetic films with high perpendicular anisotropy is cycloidal. The period of this cycloidal state depends on the strength of the Dzyaloshinskii-Moriya interaction. In this work, we have studied the effect of confinement on the magnetic ground state and excited states, and we determined the phase diagram of thin strips and thin square platelets by means of micromagnetic calculations. We show that multiple cycloidal states with different periods can be stable in laterally confined films, where the period of the cycloids does not depend solely on the Dzyaloshinskii-Moriya interaction strength but also on the dimensions of the film. The more complex states comprising skyrmions are also found to be stable, though with higher energy. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000377298600006 |
Publication Date |
2016-06-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
28 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
c:irua:133919 |
Serial |
4081 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Moldovan, D.; Peeters, F.M. |
|
| |
Title |
Atomic Collapse in Graphene |
Type |
P1 Proceeding |
| |
Year |
2016 |
Publication |
Nanomaterials For Security |
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
3-17 |
|
| |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
When the charge Z of an atom exceeds the critical value of 170, it will undergo a process called atomic collapse which triggers the spontaneous creation of electron-positron pairs. The high charge requirements have prevented the observation of this phenomenon with real atomic nuclei. However, thanks to the relativistic nature of the carriers in graphene, the same physics is accessible at a much lower scale. The atomic collapse analogue in graphene is realized using artificial nuclei which can be created via the deposition of impurities on the surface of graphene or using charged vacancies. These supercritically charged artificial nuclei trap electrons in a sequence of quasi-bound states which can be observed experimentally as resonances in the local density of states. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
Springer |
Place of Publication |
Dordrecht |
Editor |
|
|
| |
Language |
|
Wos |
000386506200001 |
Publication Date |
2016-07-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
978-94-017-7593-9; 978-94-017-7591-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
3 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:138237 |
Serial |
4348 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Xu, W.; Peeters, F.M.; Devreese, J.T. |
|
| |
Title |
Electrophonon resonances in a quasi-two-dimensional electron system |
Type |
A1 Journal article |
| |
Year |
1993 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
48 |
Issue |
3 |
Pages |
1562-1570 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
|
| |
Abstract |
When the energy difference between two electric subbands in a quasi-two-dimensional electron system equals a LO-phonon energy, resonant scattering will occur. This leads to an enhancement of the scattering rate and, consequently, to a suppression of the conductivity. Changing the energy difference between the electric subbands (e.g., through a gate) leads to a series of electrophonon resonances in the conductivity. A detailed study is made of this effect for different confinement potentials. We found that the scattering processes where the emission of a phonon is involved are very important for the electrophonon resonance and that the size of the effect decreases with increasing temperature. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
| |
Language |
|
Wos |
A1993LP05000024 |
Publication Date |
2002-07-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.736 |
Times cited |
45 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:5747 |
Serial |
1022 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Wang, Z.; Wang, Y.B.; Yin, J.; Tovari, E.; Yang, Y.; Lin, L.; Holwill, M.; Birkbeck, J.; Perello, D.J.; Xu, S.; Zultak, J.; Gorbachev, R.V.; Kretinin, A.V.; Taniguchi, T.; Watanabe, K.; Morozov, S.V.; Andelkovic, M.; Milovanović, S.P.; Covaci, L.; Peeters, F.M.; Mishchenko, A.; Geim, A.K.; Novoselov, K.S.; Fal'ko, V.I.; Knothe, A.; Woods, C.R. |
|
| |
Title |
Composite super-moiré lattices in double-aligned graphene heterostructures = Composite super-moire lattices in double-aligned graphene heterostructures |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Science Advances |
Abbreviated Journal |
|
|
| |
Volume |
5 |
Issue |
12 |
Pages |
eaay8897 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
When two-dimensional (2D) atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals may influence each other's properties. Of particular interest is when the two crystals closely match and a moire pattern forms, resulting in modified electronic and excitonic spectra, crystal reconstruction, and more. Thus, moire patterns are a viable tool for controlling the properties of 2D materials. However, the difference in periodicity of the two crystals limits the reconstruction and, thus, is a barrier to the low-energy regime. Here, we present a route to spectrum reconstruction at all energies. By using graphene which is aligned to two hexagonal boron nitride layers, one can make electrons scatter in the differential moire pattern which results in spectral changes at arbitrarily low energies. Further, we demonstrate that the strength of this potential relies crucially on the atomic reconstruction of graphene within the differential moire super cell. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000505069600089 |
Publication Date |
2019-12-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2375-2548 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
71 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:165754 |
Serial |
6289 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Smeyers, R.; Milošević, M.V.; Covaci, L. |
|
| |
Title |
Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
|
| |
Volume |
15 |
Issue |
9 |
Pages |
4561-4569 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000933052600001 |
Publication Date |
2023-02-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
|
| |
Call Number |
UA @ admin @ c:irua:195249 |
Serial |
7340 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Philippaerts, A.; Goossens, S.; Vermandel, W.; Tromp, M.; Turner, S.; Geboers, J.; Van Tendeloo, G.; Jacobs, P.A.; Sels, B.F. |
|
| |
Title |
Design of Ru-zeolites for hydrogen-free production of conjugated linoleic acid |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
|
| |
Volume |
4 |
Issue |
6 |
Pages |
757-767 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
While conjugated vegetable oils are currently used as additives in the drying agents of oils and paints, they are also attractive molecules for making bio-plastics. Moreover, conjugated oils will soon be accepted as nutritional additives for functional food products. While current manufacture of conjugated vegetable oils or conjugated linoleic acids (CLAs) uses a homogeneous base as isomerisation catalyst, a heterogeneous alternative is not available today. This contribution presents the direct production of CLAs over Ru supported on different zeolites, varying in topology (ZSM-5, BETA, Y), Si/Al ratio and countercation (H+, Na+, Cs+). Ru/Cs-USY, with a Si/Al ratio of 40, was identified as the most active and selective catalyst for isomerisation of methyl linoleate (cis-9,cis-12 (C18:2)) to CLA at 165 °C. Interestingly, no hydrogen pre-treatment of the catalyst or addition of hydrogen donors is required to achieve industrially relevant isomerisation productivities, namely, 0.7 g of CLA per litre of solvent per minute. Moreover, the biologically most active CLA isomers, namely, cis-9,trans-11, trans-10,cis-12 and trans-9,trans-11, were the main products, especially at low catalyst concentrations. Ex situ physicochemical characterisation with CO chemisorption, extended X-ray absorption fine structure measurements, transmission electron microscopy analysis, and temperature-programmed oxidation reveals the presence of highly dispersed RuO2 species in Ru/Cs-USY(40). |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
| |
Language |
|
Wos |
000292214000009 |
Publication Date |
2011-04-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1864-5631; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.226 |
Times cited |
24 |
Open Access |
|
|
| |
Notes |
Fwo |
Approved |
Most recent IF: 7.226; 2011 IF: 6.827 |
|
| |
Call Number |
UA @ lucian @ c:irua:90352 |
Serial |
660 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Han, M.; De Clippeleir, H.; Al-Omari, A.; Wett, B.; Vlaeminck, S.E.; Bott, C.; Murthy, S. |
|
| |
Title |
Impact of carbon to nitrogen ratio and aeration regime on mainstream deammonification |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Water science and technology |
Abbreviated Journal |
|
|
| |
Volume |
74 |
Issue |
2 |
Pages |
375-384 |
|
| |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
While deammonification of high-strength wastewater in the sludge line of sewage treatment plants has become well established, the potential cost savings spur the development of this technology for mainstream applications. This study aimed at identifying the effect of aeration and organic carbon on the deammonification process. Two 10 L sequencing bath reactors with different aeration frequencies were operated at 25 degrees C. Real wastewater effluents from chemically enhanced primary treatment and high-rate activated sludge process were fed into the reactors with biodegradable chemical oxygen demand/nitrogen (bCOD/N) of 2.0 and 0.6, respectively. It was found that shorter aerobic solids retention time (SRT) and higher aeration frequency gave more advantages for aerobic ammonium-oxidizing bacteria (AerAOB) than nitrite oxidizing bacteria (NOB) in the system. From the kinetics study, it is shown that the affinity for oxygen is higher for NOB than for AerAOB, and higher dissolved oxygen set-point could decrease the affinity of both AerAOB and NOB communities. After 514 days of operation, it was concluded that lower organic carbon levels enhanced the activity of anoxic ammonium-oxidizing bacteria (AnAOB) over denitrifiers. As a result, the contribution of AnAOB to nitrogen removal increased from 40 to 70%. Overall, a reasonably good total removal efficiency of 66% was reached under a low bCOD/N ratio of 2.0 after adaptation. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000380765500011 |
Publication Date |
2016-04-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0273-1223; 1996-9732 |
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:135032 |
Serial |
8062 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Van der Paal, J.; Verlackt, C.C.; Yusupov, M.; Neyts, E.C.; Bogaerts, A. |
|
| |
Title |
Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
| |
Volume |
48 |
Issue |
48 |
Pages |
155202 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000351856600007 |
Publication Date |
2015-03-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.588 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.588; 2015 IF: 2.721 |
|
| |
Call Number |
c:irua:124230 |
Serial |
3242 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. |
|
| |
Title |
Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
23 |
Issue |
7 |
Pages |
4205-4216 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000621595300016 |
Publication Date |
2021-01-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 4.123 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:176672 |
Serial |
6742 |
|
| Permanent link to this record |
