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001-es BibID:	BIBFORM134723
035-os BibID:	(WoS)001654491700001
Első szerző:	Szabó Boglárka (vegyész, kémikus)
Cím:	Building Nanoplastic Models for Molecular Calculations / Boglárka Szabó, Paul Zaby, Leonard Dick, Katrin Drysch, Yashna Dawer, Werner Reckien, Antal Udvardy, Frank Neese, Barbara Kirchner, Oldamur Hollóczki
Dátum:	2026
ISSN:	1520-6106
Megjegyzések:	In exploring the toxicity of micro- and nanoplastics, molecular simulations of plastic nanoparticles have been gaining traction recently. Modeling of nanoplastics involves the folding of multiple polymeric chains into an entangled particle, which is a challenging process, necessitating thorough optimization of the folding procedure. In this contribution, we use the simulated annealing procedure in a systematic workflow for preparing stable nanoplastic structures for the first time, based on the CHARMM36 force field. On the structures prepared with the fine-tuned protocol, we carry out quantum chemical geometry optimizations with the GFN2-xTB method, followed by benchmarking single-point calculations with GGA and hybrid DFT functionals. We further demonstrate the applicability of this approach through four plastic systems, including polyethylene, polypropylene, polystyrene, and nylon-66. Remarkably, the geometry of the resulting most stable assemblies show similarities to features observed earlier theoretically and experimentally for such systems. For polyethylene, a highly ordered, crystalline structure is obtained, in which the polymer chains possess long sections with all C?C?C?C units in trans configuration. For polypropylene and polystyrene, helical structures are observed, formed by alternating gauche and trans configurations along the backbone. For nylon-66, the structure-directing effect of the hydrogen bonds between amide moieties complicates the folding, resulting in parallelly arranged hydrogen bonding chains throughout the particle. Especially, we make the whole set of optimized structures available for the community in an online repository, with hopes of advancing simulation studies in the field, even making ensemble simulations accessible.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk nanoműanyagok számítógépes modellezés simulated annealing molekuladinamika
Megjelenés:	Journal Of Physical Chemistry B. - 130 : 2 (2026), p. 881-893. -
További szerzők:	Zaby, Paul Dick, Leonard Drysch, Katrin Dawer, Yashna Reckien, Werner Udvardy Antal (1981-) (vegyész) Neese, Frank Kirchner, Barbara Hollóczki Oldamur (1983-) (okleveles vegyészmérnök)
Pályázati támogatás:	FK138823 OTKA RRF-2.3.1- 21-2022-00009 Egyéb
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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001-es BibID:	BIBFORM114009
035-os BibID:	(WoS)001044441100001 (Scopus)85167327400
Első szerző:	Wylie, Luke
Cím:	On the Rich Chemistry of Pseudo-Protic Ionic Liquid Electrolytes / Luke Wylie, Mónika Kéri, Antal Udvardy, Oldamur Hollóczki, Barbara Kirchner
Dátum:	2023
ISSN:	1864-5631 1864-564X
Megjegyzések:	Mixing weak acids and bases can produce highly complicated binary mixtures, called pseudo-protic ionic liquids, in which a complex network of effects determines the physicochemical properties that are currently impossible to predict. In this joint computational-experimental study, we investigated 1-methylimidazole-acetic acid mixtures through the whole concentration range. Effects of the varying ionization and excess of either components on the properties, such as density, diffusion coefficients, and overall hydrogen bonding structure were uncovered. A special emphasis was put on understanding the multiple factors that govern the conductivity of the system. In the presence of an excess of acetic acid, the 1-methylimidazolium acetate ion pairs dissociate more efficiently, resulting in a higher concentration of independently moving, conducting ions. However, the conductivity measurements showed that higher concentrations of acetic acid improve the conductivity beyond this effect, suggesting in addition to standard dilution effects the occurrence of Grotthuss diffusion in high acid-to-base ratios. The results here will potentially help designing novel electrolytes and proton conducting systems, which can be exploited in a variety of applications.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk binary electrolytes autocorrelation functions Grotthuss diffusion ionicliquids polarizable molecular dynamics
Megjelenés:	ChemSusChem. - 16 (2023), p. 1-14. -
További szerzők:	Kéri Mónika (1984-) (környezetkutató vegyész) Udvardy Antal (1981-) (vegyész) Hollóczki Oldamur (1983-) (okleveles vegyészmérnök) Kirchner, Barbara
Pályázati támogatás:	PD135169 OTKA FK 138823 OTKA ÚNKP-22-5 Egyéb
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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