Wyszukiwarka
Wyniki wyszukiwania dla: HIPOTEZA ANGENENTA - VAN DER VORSTA
-
Electro-thermal buckling of elastically supported double-layered piezoelectric nanoplates affected by an external electric voltage
PublikacjaPurpose Thermal buckling of double-layered piezoelectric nanoplates has been analyzed by applying an external electric voltage on the nanoplates. The paper aims to discuss this issue. Design/methodology/approach Double-layered nanoplates are connected to each other by considering linear van der Waals forces. Nanoplates are placed on a polymer matrix. A comprehensive thermal stress function is used for investigating thermal buckling....
-
Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublikacjaIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
-
Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublikacjaThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
-
Chalcogen bonding interactions in a series of aromatic selenocyanates
PublikacjaSelenium atoms in aromatic selenocyanates are characterized by the occurrence of two σ-holes, a stronger one in the prolongation of the NC–Se bond and a weaker one in the prolongation of the Ar–Se bond. The crystal structures of several bis(selenocyanato) derivatives, prepared by a method originally developed for ortho bis-substituted derivatives, illustrate very well this difference, with a short NC–Se⋯NC ChB interaction organizing...
-
Sektory kluczowe w polskiej gospodarce - analiza input-output
PublikacjaArtykuł stanowi próbę identyfikacji sektorów kluczowych w gospodarce polskiej z wykorzystaniem dostępnych tablic input-output za lata 1995, 2000 i 2004.Stosując podejście tradycyjne do identyfikacji kluczowych sektorów autorka wykorzystała dwie różne metody. Z wykorzystaniem metody nieważonej Rasmussena, pozwalającej na wskazanie technicznych powiązań między sektorami, sektory produkcji i dystrybucji elektryczności, gazu i wody,...
-
Electrochemical Stability of Few-Layered Phosphorene Flakes on Boron-Doped Diamond: A Wide Potential Range of Studies in Aqueous Solutions
PublikacjaTwo-dimensional phosphorene has attracted great interest since its discovery as a result of its extraordinary properties. Two-dimensional single crystals of phosphorene can be useful for electrochemical (EC) sensing applications due to their enhanced surface-to-volume ratio. We proposed to investigate the electrochemical performance of phosphorene deposited directly on boron-doped diamond (BDD) electrodes. Noncovalent interaction...
-
Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
PublikacjaIntroduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule–CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession...
-
Deep eutectic solvents – based green absorbents for effective volatile organochlorine compounds removal from biogas
PublikacjaVolatile organochlorine compounds (VOXs) presented in biogas can cause many technological and environmental problems. During the combustion of biogas containing VOXs, the corrosion of installation, as well as the formation of toxic by-products (polyhalogenated dioxins and furans) and further emission to the atmosphere, may occur. Therefore, in this study, a new procedure based on physical absorption was developed. In order to meet...
-
3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublikacjaIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
-
Non-linear static stability of bi-layer carbon nanosheets resting on an elastic matrix under various types of in-plane shearing loads in thermo-elasticity using nonlocal continuum
PublikacjaIn this research, the shear and thermal buckling of bi-layer rectangular orthotropic carbon nanosheets embedded on an elastic matrix using the nonlocal elasticity theory and non-linear strains of Von-Karman was studied. The bi-layer carbon sheets were modeled as a double-layered plate, and van der Waals forces between layers were considered. The governing equations and boundary conditions were obtained using the first order shear...
-
Nonlinear free and forced vibrations of a dielectric elastomer-based microcantilever for atomic force microscopy
PublikacjaThe majority of atomic force microcode (AFM) probes work based on piezoelectric actuation. However, some undesirable phenomena such as creep and hysteresis may appear in the piezoelectric actuators that limit their applications. This paper proposes a novel AFM probe based on dielectric elastomer actuators (DEAs). The DE is modeled via the use of a hyperelastic Cosserat model. Size effects and geometric nonlinearity are included...
-
Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublikacjaTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
-
Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublikacjaMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
-
Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
-
The Chow Ring of flag manifolds
Dane BadawczeSchubert calculus is the intersection theory of 19th century. Justifying this calculus is the content of the 15th problem of Hilbert. In the course to establish the foundation of algebraic geometry, Van der Vaerden and A. Weil attributed the problem to the determination of the chow ring of flag manifolds G/P, where G is a compact Lie group and P is...
-
Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublikacjaThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
-
Intense and stable room-temperature photoluminescence from nanoporous vanadium oxide formed by in-ambient degradation of VI3 crystals
PublikacjaVanadium oxides have attracted research interest because their optoelectronic properties make them optically active with room-temperature photoluminescence (PL) emission, which, however, is not sufficiently intense for real applications. For this reason, many nanostructured vanadium oxides are currently fabricated through several precursors and different treatments to improve the PL efficiency and enhance the PL intensity. Herein,...
-
Hyperelastic Microcantilever AFM: Efficient Detection Mechanism Based on Principal Parametric Resonance
PublikacjaThe impetus of writing this paper is to propose an efficient detection mechanism to scan the surface profile of a micro-sample using cantilever-based atomic force microscopy (AFM), operating in non-contact mode. In order to implement this scheme, the principal parametric resonance characteristics of the resonator are employed, benefiting from the bifurcation-based sensing mechanism. It is assumed that the microcantilever is made...
-
On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublikacjaAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
-
Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
PublikacjaIntroduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising...
-
Mission impossible for cellular internalization: When porphyrin alliance with UiO-66-NH2 MOF gives the cell lines a ride
PublikacjaIs it possible to accelerate cell internalization by hybridization of nanomaterials? Herein we support the realization of using metal-organic frameworks (MOFs) with the assistance of rigid porphyrin structure (H2TMP) aimed at drug loading, drug release, relative cell viability, and targeted in vitro drug delivery. There are several MOFs, i.e., UiO-66-NH2 (125 ± 12.5 nm), UiO-66-NH2 @H2TMP (160 ± 14 nm), UiO-66-NH2 @H2TMP@DOX, and...
-
Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
-
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
-
Podstawy chemii fizycznej i biofizycznej -- ćwiczenia
Kursy OnlineCelem przedmiotu jest dostarczenie formalizmu służącego do opisu i przewidywania przebiegu reakcji biochemicznych oraz innych procesów biomolekularnych. Plan kursu: 1. Oddziaływania międzycząsteczkowe (elektrostatyka, oddziały-wania van der Waalsa, wiązania wodorowe, oddziaływania hydro-fobowe) 2. Podstawy termodynamiki z elementami teorii statystycznej (zasady termodynamiki, entropia i jej interpretacja statystyczna, rozkład...
-
Podstawy chemii fizycznej i biofizycznej -- wykład
Kursy OnlineCelem przedmiotu jest dostarczenie formalizmu służącego do opisu i przewidywania przebiegu reakcji biochemicznych oraz innych procesów biomolekularnych. Plan kursu: 1. Oddziaływania międzycząsteczkowe (elektrostatyka, oddziały-wania van der Waalsa, wiązania wodorowe, oddziaływania hydro-fobowe) 2. Podstawy termodynamiki z elementami teorii statystycznej (zasady termodynamiki, entropia i jej interpretacja statystyczna, rozkład...
-
Marek Czachor prof. dr hab.
Osoby -
HISTORIA ARCHITEKTURY WSPÓŁCZESNEJ
Kursy OnlineHISTORIA ARCHITEKTURY WSPÓŁCZESNEJ Cykl wykładów jest poświęcony jest tematyce rozwoju myśli architektonicznej w okresie XIX i XX wieku. Złożoność procesów i dynamika przemian ideowych, społecznych i technicznych wpłynęła w sposób znaczący na przemiany i rozwój w dziedzinie architektury i urbanistyki. W ramach cyklu wykładów streszczony zostanie ten niezwykle ciekawy czas, omówione zostaną zarówno dzieła jak i postaci, które do...
-
Surgical site infection after gastrointestinal surgery in high-income, middle-income, and low-income countries: a prospective, international, multicentre cohort study
Publikacja -
Global variation in anastomosis and end colostomy formation following left‐sided colorectal resection
Publikacja -
Pooled analysis of WHO Surgical Safety Checklist use and mortality after emergency laparotomy
Publikacja