Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Zoltán Ható"'
Autor:
Zoltán Ható, Tamás Kristóf
Publikováno v:
Molecules, Vol 29, Iss 19, p 4731 (2024)
A systematic simulation study was performed to investigate the interlayer interactions in a 1:1 layered phyllosilicate clay, kaolinite. Atomistic simulations with classical realistic force fields (INTERFACE and ClayFF) were used to examine the influe
Externí odkaz:
https://doaj.org/article/44c1642cda744a3da41599743146c232
Autor:
Dezső Boda, Mónika Valiskó, Dávid Fertig, Eszter Mádai, Zsófia Sarkadi, Zoltán Ható, Tamás Kristóf
Publikováno v:
Magyar Kémiai Folyóirat. 127:144-152
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::673b53b346119975128ea7c8ef8be416
https://doi.org/10.24100/mkf.2021.03-4.144
https://doi.org/10.24100/mkf.2021.03-4.144
Publikováno v:
Applied Clay Science. 231:106753
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75f25611ef75713fe80158646aefd951
https://doi.org/10.1016/j.clay.2022.106753
https://doi.org/10.1016/j.clay.2022.106753
Publikováno v:
Computational Materials Science. 143:118-125
Delamination/exfoliation of book-like kaolinite particles is one of the most promising ways to produce aluminosilicate nanoscrolls. For the delamination of the kaolinite layers, multi-step intercalation/deintercalation procedures are used. In the fir
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df63a4218426d38fae4308a86017dd22
https://doi.org/10.1016/j.commatsci.2017.11.010
https://doi.org/10.1016/j.commatsci.2017.11.010
Publikováno v:
Physical Chemistry Chemical Physics. 19:17816-17826
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore at two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics technique.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bff33615c1a3da908d1ac06f78dab31
https://doi.org/10.1039/c7cp01819c
https://doi.org/10.1039/c7cp01819c
Autor:
Zoltán Ható, Mónika Valiskó, Eszter Mádai, Bartłomiej Matejczyk, Dirk Gillespie, Dezső Boda, Tamás Kristóf, Dávid Fertig
Publikováno v:
The Journal of chemical physics. 150(14)
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing (2) hard-sph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08786e542e1376cae71c98fcb65b75f2
https://pubmed.ncbi.nlm.nih.gov/31067905
https://pubmed.ncbi.nlm.nih.gov/31067905
Publikováno v:
The Journal of Chemical Physics. 154:154704
Scaling of the behavior of a nanodevice means that the device function (selectivity) is a unique smooth and monotonic function of a scaling parameter that is an appropriate combination of the system's parameters. For the uniformly charged cylindrical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dd8229709da1eca711feecdf1c9fe8e
https://doi.org/10.1063/5.0040593
https://doi.org/10.1063/5.0040593
Publikováno v:
Fluid Phase Equilibria. 409:434-438
Molecular dynamics and Monte Carlo simulations are used to determine the stable states of the kaolinite-methanol intercalation system. Several evaluation scenarios are presented to describe the stability of the system using single μ Solvent N Clay p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8b561b0140879f1304a7454b963e68e
https://doi.org/10.1016/j.fluid.2015.10.045
https://doi.org/10.1016/j.fluid.2015.10.045
Publikováno v:
Applied Surface Science. 357:626-634
Recent experimental and simulation findings with kaolinite–methanol intercalation complexes raised the question of the existence of more stable structures in wet and dry state, which has not been fully cleared up yet. Experimental and molecular sim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c90b68932d185c6ccbddb6a9e5852ea
https://doi.org/10.1016/j.apsusc.2015.09.081
https://doi.org/10.1016/j.apsusc.2015.09.081
Autor:
Zoltán Ható, István Dódony, Péter Pekker, Éva Makó, Tamás Kristóf, András Kovács, Mihály Pósfai
Publikováno v:
Applied Clay Science. 198:105800
One-dimensional kaolinite nanoscrolls have been arousing great interest due to their applicability in advanced materials for adsorption and slow release of reagents, as well as in nanoscale reactors and carriers. Production of high-quality halloysite
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::042f49eb7a48cfb78fc213c1cf61aef8
https://doi.org/10.1016/j.clay.2020.105800
https://doi.org/10.1016/j.clay.2020.105800