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Records |
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Author |
Li, W.; Hu, Z.-Y.; Zhang, Z.; Wei, P.; Zhang, J.; Pu, Z.; Zhu, J.; He, D.; Mu, S.; Van Tendeloo, G. |
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Title |
Nano-single crystal coalesced PtCu nanospheres as robust bifunctional catalyst for hydrogen evolution and oxygen reduction reactions |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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| |
Volume |
375 |
Issue |
375 |
Pages |
164-170 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Because of high electrocatalytic activity, Pt based metal nanospheres (NSs) have attracted a lot of attention. Hence, multi-particle nano-single crystal coalesced PtCu NSs are designed and successfully synthesized by a cost-effective aqueous solution method. The formed PtCu NS catalyst exhibits a superior hydrogen evolution reaction (HER) electrocatalytic activity with an ultralow onset potential of 18 mV at the current density of 2 mA/cm(2) and high mass activity of 1.08 A/mg(pt) (7.2 times higher than that of commercial Pt/C catalysts). Also, it shows an enhancement of 3.2 and 2.7 times in the mass and specific activities toward oxygen reduction reaction (ORR) compared to that of Pt/C. Moreover, it possesses an excellent catalytic durability for both ORR and HER. Even after 10,000 cycles, its ORR mass activity retains 87% of its initial value. The density functional theory (DFT) calculations demonstrate that by introducing Cu atoms into the Pt lattice, a downshift of the D-band center and favorable hydrogen adsorption free energy of approaching to zero (Delta G) occur, indicating the increased electrocatalytic activity of Pt electrocatalysts. (C) 2019 Elsevier Inc. All rights reserved. |
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Place of Publication |
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Wos |
000486104500017 |
Publication Date |
2019-06-13 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN  |
0021-9517 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
25 |
Open Access |
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Notes |
; Z-Y. Hu thank for the support of “the Fundamental Research Funds for the Central Universities (WUT: 2017111055, 2018111039GX, 2018IVA095)”. S. Mu and J. Zhang acknowledges the support from the National Natural Science Foundation of China (NSFC) through award Nos. 51672204 and 21875221 and the opening funds of State Key Laboratory of Advanced Technology for Materials Synthesis and Processing (2019-KF-13), Wuhan University of Technology. ; |
Approved |
Most recent IF: 6.844 |
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Call Number |
UA @ admin @ c:irua:162903 |
Serial |
5391 |
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| Permanent link to this record |
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Author |
Keulemans, M.; Verbruggen, S.W.; Hauchecorne, B.; Martens, J.A.; Lenaerts, S. |
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Title |
Activity versus selectivity in photocatalysis : morphological or electronic properties tipping the scale |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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| |
Volume |
344 |
Issue |
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Pages |
221-228 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In this paper a structure-activity and structure-selectivity relation is established for three commercial TiO2 sources (P25, P90, and PC500). Morphological and electronic parameters of the photocatalysts are determined using widely applicable and inexpensive characterization procedures. More specifically, the electronic properties are rigorously characterized using an electron titration method yielding quantitative information on the amount of defect sites present in the catalyst. Surface photovoltage measurements on the other hand provide complementary information on the charge carrier recombination process. As model reaction, the degradation of a solid layer of stearic acid is studied using an in situ FTIR reaction cell that enables to investigate the catalyst surface and possible formation of reaction intermediates while the reactions are ongoing. We show that the order of photocatalytic conversion is PC500 > P90 > P25, matching the order of favorable morphological properties. In terms of selectivity to CO2 formation (complete mineralization), however, this trend is reversed: P25 > P90 > PC500, now matching the order of advantageous electronic properties, i.e. low charge carrier recombination and high charge carrier generation. With this we intend to provide new mechanistic insights using a wide variety of physical, (wet) chemical and operando analysis methods that aid the development of performant (self-cleaning) photocatalytic materials. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000390182800022 |
Publication Date |
2016-10-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
10 |
Open Access |
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Notes |
; M.K. acknowledges Flemish Agency for Innovation & Entrepreneurship for the doctoral scholarship. S.W.V. acknowledges the Fonds Wetenschappelijk Onderzoek (FWO) for a post-doctoral fellowship. J.A.M. acknowledges the Flemish government for long-term structural funding (Methusalem). ; |
Approved |
Most recent IF: 6.844 |
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Call Number |
UA @ admin @ c:irua:136339 |
Serial |
5926 |
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Author |
Xi, J.; Yang, S.; Silvioli, L.; Cao, S.; Liu, P.; Chen, Q.; Zhao, Y.; Sun, H.; Hansen, J.N.; Haraldsted, J.-P.B.; Kibsgaard, J.; Rossmeisl, J.; Bals, S.; Wang, S.; Chorkendorff, I. |
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Title |
Highly active, selective, and stable Pd single-atom catalyst anchored on N-doped hollow carbon sphere for electrochemical H₂O₂ synthesis under acidic conditions |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Catalysis |
Abbreviated Journal |
J Catal |
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| |
Volume |
393 |
Issue |
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Pages |
313-323 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Single-atom catalysts (SACs) have recently attracted broad scientific interests due to their unique structural feature, the single-atom dispersion. Optimized electronic structure as well as high stability are required for single-atom catalysts to enable efficient electrochemical production of H2O2. Herein, we report a facile synthesis method that stabilizes atomic Pd species on the reduced graphene oxide/Ndoped carbon hollow carbon nanospheres (Pd1/N-C). Pd1/N-C exhibited remarkable electrochemical H2O2 production rate with high faradaic efficiency, reaching 80%. The single-atom structure and its high H2O2 production rate were maintained even after 10,000 cycle stability test. The existence of single-atom Pd as well as its coordination with N species is responsible for its high activity, selectivity, and stability. The N coordination number and substrate doping around Pd atoms are found to be critical for an optimized adsorption energy of intermediate *OOH, resulting in efficient electrochemical H2O2 production. (C) 2020 Elsevier Inc. All rights reserved. |
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Corporate Author |
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Place of Publication |
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Editor |
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Wos |
000640923500003 |
Publication Date |
2020-11-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
40 |
Open Access |
Not_Open_Access |
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Notes |
This research was financially supported by the National Natural Science Foundation of China (No. 51772110), Natural Science Foundation of Hubei Province (No. 2019CFB539), Danmarks Innovationsfond within the ProActivE project (5160-00003B), Villum Foundation V-SUSTAIN grant 9455 to the Villum Center for the Science of Sustainable Fuels and Chemicals, the Carlsberg Foundation grant CF18-0435, the Institutional Research Program (2E30220) of the Korea Institute of Science and Technology (KIST), Shenzhen Science and Technology Plan under Grant (JCYJ20170818160751460) and the Open Project of Key Laboratory of Green Chemical Engineering Process of Ministry of Education (No. GCP20200205). The authors would like to acknowledge the Analytical and Testing Center of Huazhong University of Science and Technology and the Wuhan National Laboratory for Optoelectronics for SEM, TEM, Raman and XPS measurements. |
Approved |
Most recent IF: 6.844 |
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Call Number |
UA @ admin @ c:irua:178321 |
Serial |
6796 |
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Author |
Stuyck, W.; Bugaev, A.L.; Nelis, T.; de Oliveira-Silva, R.; Smolders, S.; Usoltsev, O.A.; Arenas Esteban, D.; Bals, S.; Sakellariou, D.; De Vos, D. |
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Title |
Sustainable formation of tricarballylic acid from citric acid over highly stable Pd/Nb2O5.nH2O catalysts |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000792492100009 |
Publication Date |
2022-02-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.3 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek; Russian Science Foundation, 20-43-01015 ; KU Leuven, METU14/04 MK-5853.2021.1.2 ; |
Approved |
Most recent IF: 7.3 |
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Call Number |
EMAT @ emat @c:irua:186580 |
Serial |
6954 |
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Author |
Lin, K.; Pescarmona, P.P.; Houthoofd, K.; Liang, D.; Van Tendeloo, G.; Jacobs, P.A. |
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Title |
Direct room-temperature synthesis of methyl-functionalized Ti-MCM-41 nanoparticles and their catalytic performance in epoxidation |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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Volume |
263 |
Issue |
1 |
Pages |
75-82 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Methyl-functionalized Ti-MCM-41 nanoparticles with a size of 80 to 160 nm (Me-Ti-MCM-41 NP) were directly prepared via a dilute solution route by the co-condensation of tetraethoxysilane and methylalkoxysilanes in sodium hydroxide medium at room temperature. The characterization results showed the existence of ordered hexagonal mesoporous structure and tetrahedral Ti species in the nanoparticles. In the epoxidation of cyclohexene with tert-butyl hydroperoxide and aqueous H2O2, Me-Ti-MCM-41 NP samples displayed higher turnover frequencies (TOFs) for cyclohexene and initial reaction rates compared to Ti-MCM-41 and methyl-functionalized Ti-MCM-41 with normal particle size and to non-functionalized Ti-MCM-41 nanoparticles. Simultaneously, a higher selectivity for cyclohexene epoxide was observed in the case of aqueous H2O2, suggesting that the hydrolysis of cyclohexene epoxide with water is reduced on Me-Ti-MCM-41 NP samples. The improved catalytic behavior of Me-Ti-MCM-41 NP is discussed both in terms of the nanosize and methylation of the surface of the catalyst particles. The regeneration of Me-Ti-MCM-41 NP with tert-butyl hydroperoxide solution was evaluated via washing and calcination approaches. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
San Diego, Calif. |
Editor |
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Language |
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Wos |
000265000800008 |
Publication Date |
2009-02-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
89 |
Open Access |
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Notes |
Iwt; Iap; Goa |
Approved |
Most recent IF: 6.844; 2009 IF: 5.288 |
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Call Number |
UA @ lucian @ c:irua:76395 |
Serial |
720 |
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Author |
Verheyen, E.; Jo, C.; Kurttepeli, M.; Vanbutsele, G.; Gobechiya, E.; Korányi, T.I.; Bals, S.; Van Tendeloo, G.; Ryoo, R.; Kirschhock, C.E.A.; Martens, J.A.; |
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Title |
Molecular shape-selectivity of MFI zeolite nanosheets in n-decane isomerization and hydrocracking |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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Volume |
300 |
Issue |
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Pages |
70-80 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
MFI zeolite nanosheets with thickness of 2 and 8 nm were synthesized, transformed into bifunctional catalysts by loading with platinum and tested in n-decane isomerization and hydrocracking. Detailed analysis of skeletal isomers and hydrocracked products revealed that the MFI nanosheets display transition-state shape-selectivity similar to bulk MFI zeolite crystals. The suppressed formation of bulky skeletal isomers and C5 cracking products are observed both in the nanosheets and the bulk crystals grown in three dimensions. This is typical for restricted transition-state shape-selectivity, characteristic for the MFI type pores. It is a first clear example of transition-state shape-selectivity inside a zeolitic nanosheet. Owing to the short diffusion path across the sheets, expression of diffusion-based discrimination of reaction products in the MFI nanosheets was limited. The 2-methylnonane formation among monobranched C10 isomers and 2,7-dimethyloctane among dibranched C10 isomers, which in MFI zeolite are favored by product diffusion, was much less favored on the nanosheets compared to the reference bulk ZSM-5 material. |
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Thesis |
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Publisher |
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Place of Publication |
San Diego, Calif. |
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Language |
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Wos |
000317558000009 |
Publication Date |
2013-02-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
121 |
Open Access |
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Notes |
Methusalem; IAP; Countatoms |
Approved |
Most recent IF: 6.844; 2013 IF: 6.073 |
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Call Number |
UA @ lucian @ c:irua:106186 |
Serial |
2181 |
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Author |
Dams, M.; Drijkoningen, L.; Pauwels, B.; Van Tendeloo, G.; de Vos, D.E.; Jacobs, P.A. |
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Title |
Pd-zeolites as heterogeneous catalysts in heck chemistry |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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Volume |
209 |
Issue |
1 |
Pages |
225-236 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000176501100027 |
Publication Date |
2002-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
157 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.844; 2002 IF: 3.118 |
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Call Number |
UA @ lucian @ c:irua:54844 |
Serial |
2567 |
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Author |
Philippaerts, A.; Paulussen, S.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Poelman, H.; Bulut, M.; de Clippel, F.; Smeets, P.; Sels, B.; Jacobs, P. |
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Title |
Selectivity in sorption and hydrogenation of methyl oleate and elaidate on MFI zeolites |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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Volume |
270 |
Issue |
1 |
Pages |
172-184 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Different zeolites were tested for selective removal of methyl elaidate (trans isomer) from an equimolar mixture with methyl oleate (cis isomer). Sorption experiments of the geometric isomers show that only ZSM-5 samples with reduced Al content in the framework are able to discriminate among the bent cis and the linear trans fatty acid methyl esters. Hydrogenation experiments of equimolar methyl oleate and elaidate mixtures at low temperature (65 °C) and high hydrogen pressure (6.0 MPa), using Pt catalysts, confirm this result. Only with a Pt/NaZSM-5 catalyst outspoken selectivity for the hydrogenation of the trans isomer is obtained. In order to prepare a selective Pt/ZSM-5 catalyst, the influence of Pt addition (impregnation, ion-exchange and competitive ion-exchange) and Pt activation (different calcination and reduction temperatures) on the Pt-distribution and Pt particle size was investigated using SEM, bright-field and HR TEM, EDX, electron tomography, CO-chemisorption, XPS, XRD, and UVvis measurements. The best result in terms of hydrogenation activity and selectivity is obtained with a Pt/ZSM-5 catalyst, which is prepared via competitive ion-exchange, followed by slow calcination up to 350 °C under high O2 flow and a reduction up to 500 °C under H2. This preparation method leads to a Pt/ZSM-5 catalyst with the best Pt distribution and the smallest Pt clusters occluded in the zeolite structure. Finally, the influence of zeolite crystal size, morphology, and elemental composition of ZSM-5 on hydrogenation activity and selectivity was investigated in detail. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
San Diego, Calif. |
Editor |
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Language |
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Wos |
000275966100021 |
Publication Date |
2010-01-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
24 |
Open Access |
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Notes |
FWO; IAP-IV; Methusalem |
Approved |
Most recent IF: 6.844; 2010 IF: 5.415 |
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Call Number |
UA @ lucian @ c:irua:82435 |
Serial |
2970 |
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Author |
Lin, K.; Pescarmona, P.P.; Vandepitte, H.; Liang, D.; Van Tendeloo, G.; Jacobs, P.A. |
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Title |
Synthesis and catalytic activity of Ti-MCM-41 nanoparticles with highly active titanium sites |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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Volume |
254 |
Issue |
1 |
Pages |
64-70 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Ti-MCM-41 nanoparticles 80-160 nm in diameter (Ti-MCM-41 NP) were successfully prepared by a dilute solution route in sodium hydroxide medium at ambient temperature. Ti-MCM-41 NP were characterized by X-ray diffraction, nitrogen adsorption/desorption isotherms, SEM, TEM. FT-IR, and UV-vis spectroscopy. The characterization results showed the existence of highly ordered hexagonal mesoporous structure and tetrahedral Ti species in Ti-MCM-41 NP. In the epoxidation of cyclohexene with aqueous H2O2, Ti-MCM-41 NP displayed higher conversion and initial reaction rate than a Ti-MCM-41 sample with normal particle size (Ti-MCM-41 LP). Diffusion of the reactants was accelerated and the accessibility to the catalytic Ti species was enhanced in the shorter channels in Ti-MCM-41 NP samples. Ti-MCM-41 NP showed much higher selectivity for cyclohexene oxide compared with Ti-MCM-41 LP, suggesting reduced hydrolysis of cyclohexene oxide with water in the former case. The increased selectivity for cyclohexene oxide can be attributed to the lower concentration of residual surface silanols in Ti-MCM-41 NP and the shorter residence time of epoxide in the shorter mesoporous channels. Ti-MCM-41 NP also appears to be a suitable catalyst in the epoxidation of a bulky substrate, like cholesterol, with tert-butyl hydroperoxide. (c) 2007 Elsevier Inc. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
San Diego, Calif. |
Editor |
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Language |
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Wos |
000253646100006 |
Publication Date |
2008-01-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9517; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.844 |
Times cited |
52 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.844; 2008 IF: 5.167 |
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Call Number |
UA @ lucian @ c:irua:103092 |
Serial |
3409 |
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Author |
Leus, K.; Liu, Y.-Y.; Meledina, M.; Turner, S.; Van Tendeloo, G.; van der Voort, P. |
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Title |
A MoVI grafted metal organic framework : synthesis, characterization and catalytic investigations |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
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Volume |
316 |
Issue |
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Pages |
201-209 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present the post-modification of a gallium based Metal Organic Framework, COMOC-4, with a Mo-complex. The resulting Mo@COMOC-4 was characterized by means of N2 sorption, XRPD, DRIFT, TGA, XRF, XPS and TEM analysis. The results demonstrate that even at high Mo-complex loadings on the framework, no aggregation or any Mo or Mo oxide species are formed. Moreover, the Mo@COMOC-4 was evaluated as a catalyst in the epoxidation of cyclohexene, cyclooctene and cyclododecene employing TBHP in decane as oxidant. The post-modified COMOC-4 exhibits a very high selectivity toward the epoxide (up to 100%). Regenerability and stability tests have been carried out demonstrating that the catalyst can be recycled without leaching of Mo or loss of crystallinity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
San Diego, Calif. |
Editor |
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Language |
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Wos |
000340853800020 |
Publication Date |
2014-06-19 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9517; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.844 |
Times cited |
36 |
Open Access |
|
|
| |
Notes |
European Research Council under the Seventh Framework Program (FP7); ; ERC Grant No. 246791 – COUNTATOMS; Hercules; FWO |
Approved |
Most recent IF: 6.844; 2014 IF: 6.921 |
|
| |
Call Number |
UA @ lucian @ c:irua:117416 |
Serial |
3546 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kummamuru, N.B.; Eimer, D.A.; Idris, Z. |
|
| |
Title |
Viscosity measurement and correlation of unloaded and CO₂-loaded aqueous solutions of N-methyldiethanolamine + 2-amino-2-methyl-1-propanol |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Chemical And Engineering Data |
Abbreviated Journal |
J Chem Eng Data |
|
| |
Volume |
65 |
Issue |
6 |
Pages |
3072-3078 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
This work contributes to new and complementary experimental viscosity data for blended amine mixtures of aqueous N-methyldiethanolamine + 2-amino-2-methyl-1-propanol (MDEA + AMP) solutions with and without CO2 at different temperatures and mass fractions. For the unloaded MDEA + AMP solutions, measurements were conducted with total amine mass fractions ranging from 0.30 to 0.60. In the case of CO2-loaded aqueous MDEA + AMP solutions, experiments were performed at CO2 loadings ranging from 0.11 to 0.80. Proposed correlations were used to represent viscosity at the unloaded and CO2-loaded solutions within experimental uncertainty. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000541740100016 |
Publication Date |
2020-05-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9568; 1520-5134 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.6 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.6; 2020 IF: 2.323 |
|
| |
Call Number |
UA @ admin @ c:irua:180363 |
Serial |
8737 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
| |
Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
94 |
Issue |
|
Pages |
3753-3761 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
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|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.952 |
Times cited |
62 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
| |
Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
95 |
Issue |
|
Pages |
6530-6534 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
2.952 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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| |
Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
96 |
Issue |
10 |
Pages |
7633-7645 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
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| |
Language |
|
Wos |
A1992HU55700047 |
Publication Date |
0000-00-00 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.952 |
Times cited |
59 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:4195 |
Serial |
1206 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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| |
Title |
First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
97 |
Issue |
5 |
Pages |
3530-3536 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
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| |
Language |
|
Wos |
A1992JL37200072 |
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.952 |
Times cited |
22 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:4197 |
Serial |
1207 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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| |
Title |
On the effect of centrifugal stretching on the rotational partition function of an asymmetric top |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
95 |
Issue |
|
Pages |
8374-8389 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
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| |
Language |
|
Wos |
A1991GR66500062 |
Publication Date |
0000-00-00 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.952 |
Times cited |
12 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:716 |
Serial |
2434 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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| |
Title |
On the heat formation of C8 and higher carbon clusters (letter to the editor) |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
95 |
Issue |
|
Pages |
9420-9421 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
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| |
Language |
|
Wos |
A1991GV82500076 |
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.952 |
Times cited |
27 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:719 |
Serial |
2437 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
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| |
Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
145 |
Issue |
145 |
Pages |
014101 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
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| |
Language |
|
Wos |
000379584700003 |
Publication Date |
2016-07-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
|
| |
Call Number |
c:irua:134290 |
Serial |
4099 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kandemir, A.; Peeters, F.M.; Sahin, H. |
|
| |
Title |
Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
149 |
Issue |
8 |
Pages |
084707 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000444035800044 |
Publication Date |
2018-08-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; |
Approved |
Most recent IF: 2.965 |
|
| |
Call Number |
UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 |
Serial |
5115 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
|
| |
Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
153 |
Issue |
11 |
Pages |
114118 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
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| |
Address |
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Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000574665600004 |
Publication Date |
2020-09-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.4 |
Times cited |
|
Open Access |
|
|
| |
Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). 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. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
|
| |
Title |
Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
152 |
Issue |
16 |
Pages |
164116-164118 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000531819100001 |
Publication Date |
2020-04-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.4 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
|
| |
Call Number |
UA @ admin @ c:irua:169543 |
Serial |
6615 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. |
|
| |
Title |
Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
154 |
Issue |
4 |
Pages |
044702 |
|
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000630495600001 |
Publication Date |
2021-01-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. |
Approved |
Most recent IF: 2.965 |
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Call Number |
EMAT @ emat @c:irua:177566 |
Serial |
6748 |
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Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
154 |
Issue |
11 |
Pages |
114503 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000629831900001 |
Publication Date |
2021-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
9 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
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| Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000885260600002 |
Publication Date |
2022-11-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.4 |
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Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
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| Permanent link to this record |
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Author |
Bal, K.M. |
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Title |
Nucleation rates from small scale atomistic simulations and transition state theory |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
155 |
Issue |
14 |
Pages |
144111 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. |
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Place of Publication |
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Wos |
000755502100008 |
Publication Date |
2021-09-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:184937 |
Serial |
8320 |
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Author |
Lamoen, D.; Persson, B.N.J. |
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Title |
Adsorption of potassium and oxygen on graphite: a theoretical study |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
108 |
Issue |
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Pages |
3332-3341 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
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Address |
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Place of Publication |
New York, N.Y. |
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Language |
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Wos |
000074379600032 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
91 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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Call Number |
UA @ lucian @ c:irua:19420 |
Serial |
64 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
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Title |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
108 |
Issue |
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Pages |
4912-4923 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000072588400025 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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Call Number |
UA @ lucian @ c:irua:23985 |
Serial |
338 |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Crystal field, orientational order, and lattice contraction in solid C60 |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
101 |
Issue |
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Pages |
1435-1443 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. |
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Place of Publication |
New York, N.Y. |
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Wos |
A1994NW97900058 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
39 |
Open Access |
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Notes |
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Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
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Call Number |
UA @ lucian @ c:irua:9361 |
Serial |
554 |
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Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
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Title |
Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
116 |
Issue |
23 |
Pages |
10462-10474 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics. |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000175905800044 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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Call Number |
UA @ lucian @ c:irua:103350 |
Serial |
578 |
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Author |
Michel, K.H. |
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Title |
Molecular structure and orientational ordering in solid C60 |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
97 |
Issue |
7 |
Pages |
5155-5162 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. |
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Corporate Author |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992JR33800062 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:2973 |
Serial |
2185 |
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