TY - JOUR AU - el Battioui, Kamal AU - Chakraborty, Sohini AU - Wacha, András AU - Molnár, Dániel AU - Quemé-Peña, Mayra AU - Szigyártó, Imola Cs. AU - Szabó, Csenge Lilla AU - Bodor, Andrea AU - Horváti, Kata AU - Gyulai, Gergő AU - Bősze, Szilvia AU - Mihály, Judith AU - Jezsó, Bálint AU - Románszki, Loránd AU - Tóth, Judit AU - Varga, Zoltán AU - Mándity, István AU - Juhász, Tünde AU - Beke-Somfai, Tamás TI - In situ captured antibacterial action of membrane-incising peptide lamellae JF - NATURE COMMUNICATIONS J2 - NAT COMMUN VL - 15 PY - 2024 IS - 1 PG - 14 SN - 2041-1723 DO - 10.1038/s41467-024-47708-4 UR - https://m2.mtmt.hu/api/publication/34819821 ID - 34819821 AB - Developing unique mechanisms of action are essential to combat the growing issue of antimicrobial resistance. Supramolecular assemblies combining the improved biostability of non-natural compounds with the complex membrane-attacking mechanisms of natural peptides are promising alternatives to conventional antibiotics. However, for such compounds the direct visual insight on antibacterial action is still lacking. Here we employ a design strategy focusing on an inducible assembly mechanism and utilized electron microscopy (EM) to follow the formation of supramolecular structures of lysine-rich heterochiral β 3 -peptides, termed lamellin-2K and lamellin-3K, triggered by bacterial cell surface lipopolysaccharides. Combined molecular dynamics simulations, EM and bacterial assays confirmed that the phosphate-induced conformational change on these lamellins led to the formation of striped lamellae capable of incising the cell envelope of Gram-negative bacteria thereby exerting antibacterial activity. Our findings also provide a mechanistic link for membrane-targeting agents depicting the antibiotic mechanism derived from the in-situ formation of active supramolecules. LA - English DB - MTMT ER - TY - JOUR AU - Szirmai, Ádám B. AU - Hégely, Bence AU - Tajti, Attila AU - Kállay, Mihály AU - Szalay, Péter TI - Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations JF - JOURNAL OF CHEMICAL THEORY AND COMPUTATION J2 - J CHEM THEORY COMPUT PY - 2024 PG - 6 SN - 1549-9618 DO - 10.1021/acs.jctc.4c00104 UR - https://m2.mtmt.hu/api/publication/34818727 ID - 34818727 N1 - Funding Agency and Grant Number: Nemzeti Kutat?si, Fejleszt?si ?s Innovaci?s Alap [142634, KKP126451]; National Research, Innovation and Development Fund (NKFIA) of Hungary Funding text: This work has been supported by the National Research, Innovation and Development Fund (NKFIA) of Hungary Grant Nos. 142634 and KKP126451. The authors thank Bonis Barcza for discussions. LA - English DB - MTMT ER - TY - JOUR AU - Gál, Márton AU - Samaniego Andrade, Samantha Kathiuska AU - Fehér, Anna Éva AU - Farkas, Attila AU - Madarász, János AU - Horváth, Lili AU - Gordon, Péter AU - Kovács, Róbert Sándor AU - Nagyné László, Krisztina TI - Thermal diffusity in copper benzene-1,3,5-tricarboxylate–reduced graphite oxide mechanical composites JF - JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY J2 - J THERM ANAL CALORIM PY - 2024 PG - 13 SN - 1388-6150 DO - 10.1007/s10973-024-13021-x UR - https://m2.mtmt.hu/api/publication/34772009 ID - 34772009 N1 - Funding Agency and Grant Number: Nemzeti Kutatsi Fejlesztsi s Innovcis Hivatal [2020-3.1.1-ZFR-KVG-2020-00006]; National Research, Development and Innovation Fund of Hungary [2020-3.1.2-ZFR-KVG]; Hungarian grants [OTKA K143571, FK134277, TKP-6-6/PALY-2021]; Ministry of Culture and Innovation of Hungary from the National Research, Development and Innovation Fund [TKP2021-NVA]; Sustainable Development and Technologies National Programme of the Hungarian Academy of Sciences (FFT NP FTA); Stipendium Hungaricum scholarship program of the Hungarian Government Funding text: We extend our warm thanks to G. Bosznai (BME) for the invaluable technical assistance. This work was performed in the frame of the 2020-3.1.1-ZFR-KVG-2020-00006 project, implemented with the support provided from the National Research, Development and Innovation Fund of Hungary, financed under the 2020-3.1.2-ZFR-KVG funding scheme. This research was also funded by the Hungarian grants OTKA K143571 and FK134277. The research is part of project no Project no. TKP-6-6/PALY-2021 has been implemented with the support provided by the Ministry of Culture and Innovation of Hungary from the National Research, Development and Innovation Fund, financed under the TKP2021-NVA funding scheme. The research was also funded by the Sustainable Development and Technologies National Programme of the Hungarian Academy of Sciences (FFT NP FTA). SKSA is grateful to the Stipendium Hungaricum scholarship program of the Hungarian Government. AB - Metal organic frameworks (MOFs) and particularly copper benzene-1,3,5-tricarboxylate (HKUST-1) are excellent materials for gas storage (e.g., CH 4 , N 2 , H 2 adsorption) and gas separation. In this work, reduced graphene oxide (RGO)–HKUST-1 mechanical mixtures were studied in order to reveal the effect of RGO content on the pressure tolerance of the texture and heat conductivity. HKUST-1 was obtained by two different synthesis routes. Air-dried MOF and RGO were thoroughly mixed prior to the compression. Powder XRD and Raman spectroscopy were used to characterize the response of the crystal structure, while low-temperature nitrogen adsorption was used the follow the adsorption properties of the pellets. Finally, the "flash" heat pulse method was used to assess the thermal properties. The gas adsorption isotherms revealed that the adsorption capacity decreases when RGO is added. Based on Raman and XRD results, we found that the synthesis route has an effect on multiple scales. We experimentally confirmed that evaluation of the thermal diffusivity requires a model more complex than the simple Fourier equation, due to the inherent heterogeneous structure of the material. A good approximation of the Fourier coefficient of thermal diffusivity was obtained using the parameters of the Guyer–Krumhansl equation. The heat pulse experiments also revealed possible size-dependent behavior. LA - English DB - MTMT ER - TY - JOUR AU - Nguyen Thanh, Thuy Tien AU - Yusifov, Ziya AU - Tóth, Bence AU - Bordácsné Bocz, Katalin AU - Márton, Péter AU - Hórvölgyi, Zoltán AU - Marosi, György AU - Szolnoki, Beáta TI - Preparation and Characterization of Microencapsulated Ammonium Polyphosphate with Polyurethane Shell and Its Flame Retardance in Polypropylene JF - FIRE J2 - FIRE VL - 7 PY - 2024 IS - 3 PG - 15 SN - 2571-6255 DO - 10.3390/fire7030097 UR - https://m2.mtmt.hu/api/publication/34761885 ID - 34761885 N1 - Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., Budapest, H-1111, Hungary Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., Budapest, H-1111, Hungary Export Date: 5 April 2024 Correspondence Address: Szolnoki, B.; Department of Organic Chemistry and Technology, Műegyetem rkp. 3., Hungary; email: szolnoki.beata@vbk.bme.hu AB - Polypropylene (PP) shows no charring ability in burning due to the lack of hydroxyl functional groups; thus, the flame retardant system needs an additional amount of carbonizing agent. An ammonium polyphosphate (APP)-based all-in-one intumescent flame-retardant system was prepared by the in situ polymerization of polymeric methylene diphenyl diisocyanate (pMDI) with a glycerol-based and a glycerol–sorbitol-based polyol of high OH value. The microencapsulated APP with a polyurethane shell (MCAPP) of different polyols was characterized. The MCAPP with speculated improved flame retardant performance was selected for further evaluation in the PP matrix at different loadings by means of standard flammability tests. LA - English DB - MTMT ER - TY - JOUR AU - Csóka, József AU - Hégely, Bence AU - Nagy, Péter AU - Kállay, Mihály TI - Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces JF - JOURNAL OF CHEMICAL PHYSICS J2 - J CHEM PHYS VL - 160 PY - 2024 IS - 12 PG - 17 SN - 0021-9606 DO - 10.1063/5.0194463 UR - https://m2.mtmt.hu/api/publication/34757834 ID - 34757834 N1 - Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., Budapest, H-1111, Hungary HUN-REN-BME Quantum Chemistry Research Group, Műegyetem rkp. 3., Budapest, H-1111, Hungary MTA-BME Lendület Quantum Chemistry Research Group, Műegyetem rkp. 3., Budapest, H-1111, Hungary Export Date: 5 April 2024 CODEN: JCPSA Correspondence Address: Kállay, M.; Department of Physical Chemistry and Materials Science, Műegyetem rkp. 3., Hungary; email: kallay.mihaly@vbk.bme.hu AB - The theory of analytic gradients is presented for the projector-based density functional theory (DFT) embedding approach utilizing the Huzinaga-equation. The advantages of the Huzinaga-equation-based formulation are demonstrated. In particular, it is shown that the projector employed does not appear in the Lagrangian, and the potential risk of numerical problems is avoided at the evaluation of the gradients. The efficient implementation of the analytic gradient theory is presented for approaches where hybrid DFT, second-order Møller–Plesset perturbation theory, or double hybrid DFT are embedded in lower-level DFT environments. To demonstrate the applicability of the method and to gain insight into its accuracy, it is applied to equilibrium geometry optimizations, transition state searches, and potential energy surface scans. Our results show that bond lengths and angles converge rapidly with the size of the embedded system. While providing structural parameters close to high-level quality for the embedded atoms, the embedding approach has the potential to relax the coordinates of the environment as well. Our demonstrations on a 171-atom zeolite and a 570-atom protein system show that the Huzinaga-equation-based embedding can accelerate (double) hybrid gradient computations by an order of magnitude with sufficient active regions and enables affordable force evaluations or geometry optimizations for molecules of hundreds of atoms. LA - English DB - MTMT ER - TY - JOUR AU - Chen, Y. AU - Xu, B. AU - Nagyné László, Krisztina AU - Wang, Y. TI - Electrocatalytic nitrate reduction: The synthesis, recovery and upgradation of ammonia JF - JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING J2 - J ENVIRON CHEM ENG VL - 12 PY - 2024 IS - 2 PG - 21 SN - 2213-3437 DO - 10.1016/j.jece.2024.112348 UR - https://m2.mtmt.hu/api/publication/34742503 ID - 34742503 N1 - State Key Laboratory of Pollution Control and Resources Reuse (Tongji University), College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China Shanghai Institute of Pollution Control and Ecological Security, Shanghai, 200092, China Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, Budapest, H-1521, Hungary Export Date: 18 March 2024 Correspondence Address: Xu, B.; State Key Laboratory of Pollution Control and Resources Reuse (Tongii University), China; email: xubincheng012@163.com Funding details: 22230712800 Funding details: National Natural Science Foundation of China, NSFC, 22074104, 22276138 Funding details: Fundamental Research Funds for the Central Universities, 2022-4-ZD-07 Funding text 1: This work was supported by the National Natural Science Foundation of China (NSFC, No. 22276138 , 22074104 ), Research Project supported by Shanghai Municipal Committee of Science and Technology ( 22230712800 ) and the Fundamental Research Funds for the Central Universities ( 2022-4-ZD-07 ). AB - The nitrogen cycle has been disrupted by human activities, and a large amount of nitrate pollutants was discharged into the environment. This has resulted in an increase in nitrate levels in groundwater, posing threats to aquatic ecosystems and human health. Electrocatalytic nitrate reduction to ammonia (NRA), as an eco-friendly technology with the potential for pollution removal and resource recycling, has been widely studied. Here, focusing on the pathway of electrocatalytic nitrate reduction to achieve turning waste into valuable resources, we provide an overview of NRA from a broader perspective. The mechanisms of NRA, various electrocatalyst design strategies, and the control of reaction conditions have all been discussed in depth. Special attention is dedicated to summarizing the process of simultaneous ammonia recovery. Meanwhile, we discussed some emerging technologies developed based on NRA, such as C-N coupling and nitrate batteries. Finally, we discussed the challenges of NRA for industrial applications. This review provides a broader and comprehensive perspective on NRA, aiming to offer guidance for the catalyst design and practical application of NRA and promote the development of sustainable chemistry. © 2024 Elsevier Ltd LA - English DB - MTMT ER - TY - JOUR AU - Zarbali, Ali AU - Djaffar, I. AU - Kállay-Menyhárd, Alfréd TI - Prediction of tensile modulus based on parameters of crystalline structure in polyethylene terephthalate with cold crystallization ability JF - HELIYON J2 - HELIYON VL - 10 PY - 2024 IS - 4 PG - 9 SN - 2405-8440 DO - 10.1016/j.heliyon.2024.e26122 UR - https://m2.mtmt.hu/api/publication/34719403 ID - 34719403 N1 - Export Date: 4 March 2024 Correspondence Address: Zarbali, A.; Laboratory of Plastics and Rubber Technology, Műegyetem rkp. 3., Hungary; email: ali.zarbali@edu.bme.hu Funding details: Nemzeti Kutatási, Fejlesztési és Innovaciós Alap, NKFIA Funding text 1: The research reported in this paper is part of project no. BME-NVA-02, implemented with the support provided by the Ministry of Innovation and Technology of Hungary from the National Research, Development and Innovation Fund, financed under the TKP2021 funding scheme. AB - This work aims to adopt a simple modulus prediction method for the crystalline poly(ethylene-terephthalate) (PET), which has strong cold-crystallization ability. Based on a single melting curve generated by calorimetry, crystallinity and average melting temperature can easily be evaluated and consequently, tensile modulus can be predicted. Nonetheless, in the case of polymers with cold crystallization behavior, such as PET, the melting process is affected by cold crystallization, impeding the simple calculation of the aforementioned important parameters. In this paper, the techniques to eradicate cold crystallization during calorimetry are presented. Accordingly, the results of a tensile modulus prediction model are presented and discussed. The crystallization and melting characteristics of PET were measured by differential scanning calorimetry (DSC). The mechanical properties of the specimens were estimated by standardized tensile tests. The specimens, which were used for mechanical tests were fabricated using conventional injection molding. The samples were annealed at different temperatures in order to obtain different crystalline structures. The results clearly indicate that the prediction technique is capable to describe the tensile modulus of PET accurately in the case of very diverse crystalline structures. © 2024 The Authors LA - English DB - MTMT ER - TY - JOUR AU - Ferdinánd, Milán László AU - Jerabek, M. AU - Várdai, Róbert AU - Pregi, Emese AU - Lummerstorfer, T. AU - Gahleitner, M. AU - Faludi, Gábor AU - Móczó, János AU - Pukánszky, Béla TI - Factors and processes determining the impact resistance of PP impact copolymers with multi-phase structure JF - EXPRESS POLYMER LETTERS J2 - EXPRESS POLYM LETT VL - 18 PY - 2024 IS - 4 SP - 406 EP - 419 PG - 14 SN - 1788-618X DO - 10.3144/expresspolymlett.2024.30 UR - https://m2.mtmt.hu/api/publication/34676085 ID - 34676085 N1 - Laboratory of Plastics and Rubber Technology, Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3, Budapest, H-1111, Hungary Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, HUN-REN, Magyar Tudósok Körútja 2, Budapest, H-1117, Hungary Borealis Polyolefine GmbH, St.-Peter-Strasse 25, Linz, A-4021, Austria Export Date: 23 February 2024 Correspondence Address: Ferdinánd, M.; Laboratory of Plastics and Rubber Technology, Műegyetem rkp. 3, Hungary; email: ferdinandmilanlaszlo@edu.bme.hu Funding details: Hungarian Scientific Research Fund, OTKA, FK 129270 Funding details: Nemzeti Kutatási, Fejlesztési és Innovaciós Alap, NKFIA Funding text 1: The significant help ofSzabolcs Kalmár insample preparation and characterization is highly appreciated . The authors acknowled ge the financial support of the ÚNKP-23-3-II-BME-89 New National Excellence Program ofthe Ministry for Culture and Innovation from the source of the National Research, Development and Innovation Fund , the Comet program ofAustria and that ofthe National Scientific Research Fund ofHungary (OTKA Grant No. FK 129270) for this project onthe modificationofpolymeric materials. Funding text 2: The significant help of Szabolcs Kalmár in sample preparation and characterization is highly appreciated. The authors acknowledge the financial support of the ÚNKP-23-3-II-BME-89 New National Excellence Program of the Ministry for Culture and Innovation from the source of the National Research, Development and Innovation Fund, the Comet program of Austria and that of the National Scientific Research Fund of Hungary (OTKA Grant No. FK 129270) for this project on the modification of polymeric materials. AB - The impact resistance of four polypropylene impact copolymers (ICPs) with multi-phase structures and widely differing characteristics was related to their structure. Blends were prepared from one of them and a high-density polyethylene (HDPE) to improve impact strength further. The structure of the materials was characterized by microscopy and dynamic mechanical thermal analysis. Mechanical properties were determined by tensile and impact testing, while local deformation processes were followed by volume strain measurements. The results obtained in the study proved that the shear-yielding of the matrix contributes the most among local processes to the increase of impact strength, while cavitation has a small effect on this latter property since its energy absorption is negligible. Both increasing elastomer content and decreasing particle size favor shear-yielding, thus improving impact strength. Considering the importance of elastomer content and elastomer particle size, a simple but very good model was created describing the dependence of the impact strength of ICPs on these latter two factors by using linear regression analysis. Although the addition of HDPE increases the fracture resistance of ICPs further, the extent of improvement is moderate, and the approach is economically disadvantageous. © BME-PT. LA - English DB - MTMT ER - TY - JOUR AU - Borbás, Balázs AU - Ádám, P. AU - László, N. AU - Temesi, O. AU - Vida, Á. AU - Nagy, B. TI - Effect of binder's size and chemistry on pure aluminium-oxide vacuum formed ceramic fibre boards JF - Open Ceramics J2 - Open Ceramics VL - 17 PY - 2024 PG - 7 SN - 2666-5395 DO - 10.1016/j.oceram.2024.100553 UR - https://m2.mtmt.hu/api/publication/34641508 ID - 34641508 N1 - H-ION Research, Development and Innovation Ltd., Konkoly-Thege út 29-33, Budapest, 1121, Hungary Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Budapest, Műegyetem rkp. 3H-1111, Hungary Bay Zoltán Nonprofit Ltd. for Applied Research, Kondorfa utca 1, Budapest, 1116, Hungary Export Date: 20 February 2024 Correspondence Address: Nagy, B.; H-ION Research, Konkoly-Thege út 29-33, Hungary; email: balazs.nagy@hion.hu LA - English DB - MTMT ER - TY - JOUR AU - Takács, Kata AU - Slezák, Emese AU - Pregi, Emese AU - Plachi, D. AU - Vági, Erika AU - Renkeczné Tátraaljai, Dóra AU - Pukánszky, Béla TI - Stabilization of polyethylene with grape pomace extract: Effect of natural oil content JF - POLYMER DEGRADATION AND STABILITY J2 - POLYM DEGRAD STABIL VL - 221 PY - 2024 PG - 8 SN - 0141-3910 DO - 10.1016/j.polymdegradstab.2024.110678 UR - https://m2.mtmt.hu/api/publication/34628200 ID - 34628200 N1 - Laboratory of Plastics and Rubber Technology, Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3, Budapest, H-1111, Hungary Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Magyar Tudósok Körútja 2., Budapest, H-1117, Hungary Department of Chemical and Environmental Process Engineering, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3, Budapest, H-1111, Hungary Export Date: 19 February 2024 CODEN: PDSTD Correspondence Address: Tátraaljai, D.; Laboratory of Plastics and Rubber Technology, Műegyetem rkp. 3, Hungary; email: tatraaljai.dora@ttk.hu Funding details: Budapesti Műszaki és Gazdaságtudományi Egyetem, BME Funding details: Hungarian Scientific Research Fund, OTKA, PD 138507 Funding details: Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, NKFI Funding details: Nemzeti Kutatási, Fejlesztési és Innovaciós Alap, NKFIA Funding text 1: The authors are grateful for Bálint Imre for the FTIR measurements. The National Research, Development and Innovation Fund of Hungary ( OTKA PD 138507 ) is greatly acknowledged for the financial support of the research. The project supported by the Doctoral Excellence Fellowship Programme (DCEP) is funded by the National Research Development and Innovation Fund of the Ministry of Culture and Innovation and the Budapest University of Technology and Economics, under a grant agreement with the National Research, Development and Innovation Office. AB - The winery waste of a white grape was extracted in two different ways to produce extracts, one containing the natural oil of the waste and one without it; the goal of the work was to determine the positive or negative influence of the natural oil content of the extract on its stabilization effect and efficiency. The polyphenol content of the extracts was moderate, but their DPPH assay proved their antioxidant effect. The two extracts were added to polyethylene in concentrations between 0 and 2000 ppm, and their stabilizing efficiency was determined in multiple extrusion experiments. The extracts stabilized polyethylene adequately; their efficiency was only slightly smaller than that of the commercial hindered phenolic antioxidant, Irganox 1010. The solubility of the extracts in PE is much larger, 280 ppm, than that of a flavonoid-type natural antioxidant, quercetin (15 ppm). The presence of the oil had only a slight effect on stabilization efficiency, and its influence on properties is more beneficial than harmful. It decreases interactions among polyphenol molecules, improves the processability of the polymer, and increases homogeneity slightly. Accordingly, an extraction step can be saved during the preparation of the product, thus offering an economic advantage. © 2024 The Author(s) LA - English DB - MTMT ER -