Search results for: QUANTUM CHEMICAL SIMULATIONS

• Determination of Chemical Diffusion Coefficient of Lithium Ions in Ceramics Derived from Pyrolysed Poly(1,2-dimethylsilazane) and Starch

  Publication

  • A. Nowak
  • B. Wicikowska
  • K. Trzciński
  • A. Lisowska-Oleksiak

  - Procedia Engineering - Year 2014

  The apparent chemical diffusion coefficient Li+ (DappLI+) in pyrolysed poly(1,2-dimethylsilazane)/starch (PSN/S) (weight ratio: 30/70) ceramic anode composite is determined by galvanostatic intermittent titration technique (GITT). The electrode material composition is C6.00N0.14H0.47O0.12Si0.13. The calculated values of DappLI+, depend on the applied potential, vary from 10-14 to 10-9 [cm2/s]. The diffusion coefficient of lithium...

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• Docking simulations, Molecular properties and ADMET studies of novel Chromane­6,7­diol analogues as potential inhibitors of Mushroom tyrosinase

  Publication

  • M. Padariya
  • U. Kalathiya
  • M. Bagiński

  - Gene Therapy and Molecular Biology - Year 2014

  Research on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bio­insecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...

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• Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations

  Publication

  • K. A. Hossain
  • M. Jurkowski
  • J. Czub
  • M. Kogut

  - Computational and Structural Biotechnology Journal - Year 2021

  Because of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...

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• The Specific Nature of Chemical Composition of Water from Volcanic Lakes Based on Bali Case Study

  Publication

  • Ż. Polkowska
  • M. Ruman
  • S. Lehmann-Konera
  • M. Matysik
  • D. Absalon

  - Year 2014

  The research area was localized in the Indonesian Archipelago, at the latitude of eight and nine degrees S on the one of the Lesser Sunda group island provinces, Bali (563,3 km2). Two massive calderas (Mount Batur 1717 m above sea level.; Mount Sangiyang 2093 m above sea level) are one of the most prominent landforms in the chain of volcanic mountain ranges of the Bali Island. Lake Batur (17,18 km2) and Batur Spring (which are...

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• The Chemical and Biological Properties of Nanohydroxyapatite Coatings with Antibacterial Nanometals, Obtained in the Electrophoretic Process on the Ti13Zr13Nb Alloy

  Publication

  • M. Bartmański
  • Ł. Pawłowski
  • A. Belcarz
  • A. Przekora
  • G. Ginalska
  • G. Strugała
  • B. Cieślik
  • A. Pałubicka
  • A. Zieliński

  - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES - Year 2021

  The risk of an early inflammation after implantation surgery of titanium implants has caused the development of different antimicrobial measures. The present research is aimed at characterizing the effects of nanosilver and nanocopper dispersed in the nanohydroxyapatite coatings, deposited on the Ti13Zr13Nb alloy, and on the chemical and biological properties of the coatings.The one-stage deposition process was performed by the...

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• Ionization of tocopherols and tocotrienols in atmospheric pressure chemical ionization

  Publication

  • E. Bartosińska
  • A. Borsuk-De
  • D. Siluk
  • M. Markuszewski
  • P. Wiczling

  - RAPID COMMUNICATIONS IN MASS SPECTROMETRY - Year 2018

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• Chemical structures and physical properties of cured segmental polyurethanes

  Publication

  • H. Janik
  • A. Balas

  - Polimery - Year 2009

  Przedmiotem badań były poliuretany (PUR) segmentowe otrzymywane w dwuetapowej syntezie oligomerycznego α,ω-dihydroksy(adypinianu etylenowo-butylenowego) oraz dwóch różnych aromatycznych diizocyjanianów: 4,4'-diizocyjanianu difenylenometanu (MDI) albo MDI modyfikowanego diizocyjanianem karbodiimidu. Na etapie przedłużania łańcucha, oprócz typowo używanego do tego celu 1,4-butanodiolu, stosowano triol - 1,3-dihydroksy-2-(hydroksymetyleno)propan...

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• New materials and technologies used in chemical equipment design

  Publication

  • A. Olszak
  • M. Migus
  • Z. Kęsy
  • A. Kęsy

  - Mechanik - Year 2015

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• The influence of glycols on thermal stability and chemical structure of glycolysates

  Publication

  • J. Datta

  - Year 2011

  W pracy omówiono wpływ glikoli (etano-1,2-diolu - heksano-1,6-diolu) na właściwości termiczne oraz budowę chemiczną glikolizatów. Analizy przeprowadzono dla półproduktów wytworzonych w jednym stosunku masowym odpadowego poliuretanu do glikolu wynoszącego 10:1.

• Chemical reactivity and antimicrobial activity of N-substituted maleimides

  Publication

  • N. Salewska
  • J. Boros-Majewska
  • I. Chabowska
  • K. Chylińska
  • M. Sabisz
  • S. Milewski
  • M. J. Milewska

  - JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY - Year 2012

  Zsyntezowano kilkanaście N-podstawionych maleimidów, zawierających w swojej strukturze podstawniki o różnej wielkości i polarności.Maleimidy o charakterze obojętnym wykazywały silny efekt przeciwgrzybowy; ich aktywność przeciwbakteryjna była zróżnicowana. Niską aktywność przeciwbakteryjną, ale wysoką aktywność cytostatyczną stwierdzono dla maleimidów o charakterze zasadowym. Reaktywność chemiczna i lipofilowość miały wpływ na aktywność...

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• Chemical Composition and Antimicrobial Activity of New Honey Varietals

  Publication

  • M. Kunat-Budzyńska
  • A. Rysiak
  • A. Wiater
  • M. Grąz
  • M. Andrejko
  • M. Budzyński
  • M. Bryś
  • M. Sudziński
  • M. Tomczyk
  • M. Gancarz... and 2 others

  - International Journal of Environmental Research and Public Health - Year 2023

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• Chemical instability of the cobalt oxyhydrate superconductor under ambientconditions.

  Publication

  • M. L. Foo
  • R. Schaak
  • V. L. Miller
  • T. Klimczuk
  • N. Rogado
  • Y. Wang
  • G. Lau
  • C. Craley
  • H. Zandbergen
  • N. Ong

  - SOLID STATE COMMUNICATIONS - Year 2003

  Przedstawiono badania dyfrakcyjne i termograwimetryczne uwodnionego, sodowo-kobaltowego tlenku nadprzewodzącego: NaxCoO2 yH2O (y=1.4). Materiał ten jest niestabilny już w temperaturze pokojowej i przechodzi w nowo odkrytą fazę = 0.6.

• The Influence of Waste Expanded Perlite on Chemical Durability of Mortars

  Publication

  • W. Pichór
  • M. Barna
  • E. Kapeluszna
  • A. Łagosz
  • Ł. Kotwica

  - Solid State Phenomena - Year 2015

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• Mechanical properties of dissimilar welded joints for chemical tankers

  Publication

  • J. Łabanowski

  - Year 2005

  Artykuł przedstawia właściwości mechaniczne złączy różnoimiennych stali typu duplex oraz austenitycznej typu 316L otrzymanych za pomocą spawania automatycznego łukiem krytym. Wykazano możliwość wykorzystania wysokowydajnej metody SAW w miejsce dotychczas stosowanych metod GTAW i GMAW do spawania blach zbiorników statków do przewozu chemikaliów. Pomimo obawy uzyskania nieodpowiednich struktur złączy okazało się, że spawanie stali...

• Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method

  Open Research Data

  open access

  • M. Łapiński

  La-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...

• Quantitative assessment of the influence of tensile softening of concrete in beams under bending by numerical simulations with XFEM and cohesive cracks

  Publication

  • I. Marzec
  • J. Bobiński

  - Materials - Year 2022

  Results of the numerical simulations of the size effect phenomenon for concrete in comparison with experimental data are presented. In-plane geometrically similar notched and unnotched beams under three-point bending are analyzed. EXtended Finite Element Method (XFEM) with a cohesive softening law is used. Comprehensive parametric study with the respect to the tensile strength and the initial fracture energy is performed. Sensitivity...

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• Multi-fidelity EM simulations and constrained surrogate modelling for low-cost multi-objective design optimisation of antennas

  Publication

  • S. Kozieł
  • A. Sigurdsson

  - IET Microwaves Antennas & Propagation - Year 2018

  In this study, a technique for low-cost multi-objective design optimisation of antenna structures has been proposed. The proposed approach is an enhancement of a recently reported surrogate-assisted technique exploiting variable-fidelity electromagnetic (EM) simulations and auxiliary kriging interpolation surrogate, the latter utilised to produce the initial approximation of the Pareto set. A bottleneck of the procedure for higher-dimensional...

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• Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive

  Publication

  • M. A. Abdel-Rahman
  • A. Shiroudi
  • J. Czub
  • H. Zhao

  - JOURNAL OF PHYSICAL CHEMISTRY A - Year 2024

  The thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...

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• Chemical structures, rheological and physical properties of biopolyols prepared via solvothermal liquefaction of Enteromorpha and Zostera marina biomass

  Publication

  • P. Kosmela
  • K. Gosz
  • P. Kazimierski
  • A. Hejna
  • J. Haponiuk
  • Ł. Piszczyk

  - CELLULOSE - Year 2019

  In this work, liquefied biomass from the Baltic Sea was used for the preparation of rigid polyurethane (PUR) foams. The biomass contained 10 wt% of Enteromorpha macroalgae and 90 wt% of Zostera marina seagrass characterized by a high content of cellulose. The influence of time, temperature and the type of solvent on the efficiency of the liquefaction process and properties of biopolyols was determined. Obtained materials were analyzed...

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• An MOR Algorithm Based on the Immittance Zero and Pole Eigenvectors for Fast FEM Simulations of Two-Port Microwave Structures

  Publication

  • G. Fotyga
  • D. Szypulski
  • A. Lamęcki
  • P. Sypek
  • M. Rewieński
  • V. de la Rubia
  • M. Mrozowski

  - IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES - Year 2022

  The aim of this article is to present a novel model-order reduction (MOR) algorithm for fast finite-element frequency-domain simulations of microwave two-port structures. The projection basis used to construct the reduced-order model (ROM) comprises two sets: singular vectors and regular vectors. The first set is composed of the eigenvectors associated with the poles of the finite-element method (FEM) state-space system, while...

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• Hybrid Monte-Carlo simulations of fluorescence anisotropy decay in disordered two-component systems in the presence of forward and back energy transfer

  Publication

  • L. Kułak

  - CHEMICAL PHYSICS LETTERS - Year 2008

  W pracy przedstawiono hybrydowy algorytm symulacji Monte Carlo zaniku anizotropii emisji fluorescencji w układach dwuskładnikowych z uwzględnieniem prostego i powrotnego transferu energii. Poprawność nowego algorytmu symulacji Monte Carlo zweryfikowano poprzez porównanie z wynikami obliczeń teoretycznych otrzymanymi w ramach modelu SCDM i z wynikami standardowej symulacji Monte Carlo (algorytm 'step by step').

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• Hybrid Monte-Carlo simulations of fluorescence anisotropy decayin three-component donor-mediator-acceptor systems in the presenceof energy transfer

  Publication

  • L. Kułak

  - CHEMICAL PHYSICS LETTERS - Year 2009

  W pracy przedstawiono nowy hybrydowy algorytm symulacji Monte-Carlo układu trójskładnikowego donor-mediator-akceptor. Działanie algorytmu zilustrowano na przykładzie zaników anizotropii emisji fluorescencji powyższego układu. Porównano wyniki hybrydowej symulacji Monte-Carlo z wynikami klasycznej metody ''step by step''. Stwierdzono bardzo dobrą zgodność wyników obu symulacji, przy czym algorytm hybrydowy wymaga znacznie krótszego...

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• Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility

  Publication

  • P. Cysewski
  • M. Przybyłek
  • R. Rozalski

  - Materials - Year 2021

  Solubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...

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• Review of Recent Advancement on Nature/Bio-inspired Antenna Designs

  Publication

  • F. Azam
  • S. Shah
  • S. Bashir
  • S. Kozieł

  - IEEE Access - Year 2024

  This article presents an extensive examination of antennas rooted in nature and biology, showcasing their remarkable performance across a wide spectrum of frequencies—from microwave to terahertz. The limitations of traditional antenna design have become increasingly evident in the face of burgeoning demands for novel communication technologies. Conventional analytical-equation-based approaches struggle to deliver the combined performance...

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• Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media

  Publication

  • A. Lewkowicz
  • M. Pierpaoli
  • K. Walczewska-Szewc
  • M. Czarnomska
  • P. Bojarski
  • R. Bogdanowicz
  • S. Pogorzelski
  • L. Kułak
  • J. Karczewski

  - Materials - Year 2022

  Organic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...

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