Search
Filters
total: 3901
filtered: 3040
-
Catalog
Chosen catalog filters
displaying 1000 best results Help
Search results for: MONO-MOLECULAR LAYER
-
Molecular dynamics studies of polyurethane nanocomposite hydrogels
PublicationPolyurethane PEO-based hydrogels have a broad range of biomedical applicability. They are attractive for drug-controlled delivery systems, surgical implants and wound healing dressings. In this study, a PEO based polyurethane hydrogels containing Cloisite R 30B, an organically modified clay mineral, was synthesized. Structure of nanocomposite hydrogels was determined using XRD technique. Its molecular dynamics was studied by means...
-
Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
-
Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublicationA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
-
Mechanical exfoliation and layer number identification of single crystal monoclinic CrCl3
PublicationAfter the recent finding that CrI3, displays ferromagnetic order down to its monolayer, extensive studies have followed to pursue new two-dimensional (2D) magnetic materials. In this article, we report on the growth of single crystal CrCl3 in the layered monoclinic phase. The system after mechanical exfoliation exhibits stability in ambient air (the degradation occurs on a time scale at least four orders of magnitude longer than...
-
Influence of titanium layer on counter electrode on electrical parameters of DSSC
PublicationIn this paper the influence of the Ti layer thickness at counter-electrode on electrical parameters of DSSCs was examined. The transparent conductive oxide – less (TCO-less) counter electrodes (CE) with titanium layers and platinum as catalyst on Bk7 glass were prepared. Thin metallic films were deposited by means of magnetron sputtering (titanium) and Pulsed Laser Deposition (platinum). The counter electrode with Pt layer on Fluorine...
-
Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
-
The Use of Direct Shear Test for Optimization of Interlayer Bonding Under a Poroelastic Layer
PublicationPoroelastic Road Surfaces (PERS) are characterised by porous structure with air void content of 20% or higher and stiffness almost 10 times lower than that of a standard asphalt course. Such properties enable noise reduction by up to 12 dB in comparison to SMA 11 mixture. However, the disadvantage of a poroelastic pavement is its low durability, which partially results from delamination from the lower layer. The paper aims to investigate...
-
Molecular Targets for Anticandidal Chemotherapy
PublicationA relatively small number of anticandidal chemotherapeutics used in clinical practice is at least in part consequence of a limited number of their molecular targets: ergosterol in the membrane, lanosterol demethylase, b(1!3) glucan synthase, and DNA/RNA biosynthesis. Much more potential novel targets have been revealed by the comparative genomic studies identifying essential genes unique for Candida albicans or resulted from recognition...
-
Resonance in Rectangular Microstrip Structure Loaded with a Pseudochiral Medium Layer
PublicationA rectangular microstrip structure with multilayer substrate containing dielectric and pseudochiral medium layers is studied in this paper. The effect of Omega medium layer location in the substrate and its thickness on the complex resonant frequency of the rectangular microstrip structure is investigated.
-
The Analysis of Hyperfine Shifts of Mono-Ligand High-Spin Cobalt(II) Pyrazolylborate Complexes
Publication -
Development of Biocompatible Fe3O4@SiO2 Nanoparticles as Subcellular Delivery Platform for Glucosamine-6-phosphate Synthase Inhibitors
PublicationNumerous inhibitors of glucoseamine-6-phophate synthase (GlcN-6-P), the enzyme responsible from catalysis of the first step of metabolic pathway leading to metabolism 5’-diphospho-N-acetyl-D- glucosamine, were reported as effective agents for inhibiting the growth of various fungal pathogens. Among the reported inhibitors,...
-
The surface photoconductivity in molecular layers
PublicationW pracy przedstawiono rezultaty analizy fotoprądów powierzchniowych w cienkich warstwach tetracenu i pentacenu. W szczególności badano wpływ obecności defektów strukturalnych w warstwach na charakterystyki fotoprądów i transport nośników ładunku.
-
X-RAY DIFFRACTION STUDY OF BISMUTH LAYER-STRUCTURED MULTIFERROIC CERAMICS
PublicationGoal of the present research was to apply a solid state reaction route to fabricate bismuth layer-structured multiferroic ceramics described with the formula Bi5FeTi3O15 and reveal the influence of processing conditions on its crystal structure and phase composition. Simple oxide powders Bi2O3, TiO2 and Fe2O3 were used to fabricate Aurivillius-type bismuth layer-structured ferroelectrics. Pressureless sintering in ambient air was...
-
Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighboring space around these molecules were investigated. It was found that water forms a well-defined layer—the first solvation shell—around the peptide molecule, and thickness of this layer is independent of the peptide structure and is equal to approximately 0.28 nm. Within...
-
Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
-
SDN testbed for validation of cross-layer data-centric security policies
PublicationSoftware-defined networks offer a promising framework for the implementation of cross-layer data-centric security policies in military systems. An important aspect of the design process for such advanced security solutions is the thorough experimental assessment and validation of proposed technical concepts prior to their deployment in operational military systems. In this paper, we describe an OpenFlow-based testbed, which was...
-
Production and Properties of the Porous Layer Obtained by the Electrochemical Method on the Surface of Austenitic Steel
Publication: The growing demand for implants has seen increasing interest in the introduction of new technologies and surface modification methods of metal biomaterials. This research aimed to produce and characterize a porous layer grown on austenitic stainless steel 316L, obtained via the anodization process near the micro-arc oxidation, i.e., low voltage micro-arc oxidation (LVMAO). The discussed layer significantly influences the properties...
-
Analysis of magnetic field inside thin-layer ferromagnetic objects
PublicationResults of the numerical analysis of the magnetic field inside an infinitely long, thin-layer ferromagnetic pipe with and without a barrier were presented in this paper. Two wires with current symmetrically placed on two sides of the pipe are the sources of magnetic field. Numerical calculations for the quasi-steady state for chosen frequency band were carried out in the Flux 2D.
-
Double layer adhesive silicone dressing as a potential dermal drug delivery film in scar treatment
PublicationThe present studies focused on the evaluation of design of an adhesive silicone film intended for scar treatment. Developed silicone double layer film was examined in terms of its future relevance to therapy and applicability on the human skin considering properties which included in vitro permeability of water vapor and oxygen. In order to adapt the patches for medical use in the future there were tested such properties as...
-
Morphology and properties of nanotubular oxide layer on the Ti13Zr13Nb alloy
PublicationThe Ti13Zr13Nb alloy in solid and porous form was oxidised. The constant voltage 20 V, oxidation time 0.5 and 1 h, and 1 M H3PO4 (orthophosphoric acid) with addition of HF (hydrofluoric acid) as a test solution were applied. SEM (Scanning Electron Microscope) examinations of surface, EDS (Energy Dispersive X-ray Spectroscopy) chemical analysis, nanohardness and nano-scratch tests, and corrosion potentiokinetic tests at various...
-
Technologie recyklingu zużytych i odpadowych modułów fotowoltaicznych I i II generacji
PublicationW związku z rosnącą produkcją modułów fotowoltaicznych i faktem, że czas życia pierwszych montowanych modułów dobiega końca w najbliższej przyszłości na wysypiskach będą zalegać duże ilości zużytych modułów fotowoltaicznych. Odzysk metali z uszkodzonych i zużytych modułów pozwoliłby na obniżenie kosztu produkcji ogniw, oraz na ograniczenie zużycia surowców. I generacja obejmuje moduły wykonane z mono- i polikrystalicznego krzemu,...
-
ARRAY OF MINIJETS – THERMAL AND HYDRAULIC PHENOMENA IN BOUNDARY LAYER
PublicationPresented work considers flow and thermal phenomena occurring in the system consisting of minijets array and heated with constant heat flux surface. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted. Focus was placed on the proper model construction, in which turbulence and boundary layer modelling was crucial. Calculations were done for various mass flow rates. The main calculations were...
-
Degradation of Gel-Coat Layer in Glass/Polyester Laminate in Seawater Environment
PublicationGlass/polyester laminate coated with gelcoat layer of different thickness 0,5; 1,5; 3 mm was studied in terms of blistering behaviour and water sorption in hot water environment. Blistering was found to be accelerated for thin (0,5 mm) gel-coat layer compared to the thick (1,5; 3 mm), however no significant difference in blistering behaviour was observed between the laminates with gel-coat thickness 1,5 and 3 mm which may suggest...
-
Evaluating experimental molecular physics studies of radiation damage in DNA*
PublicationThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
-
Molecular properties with dual basis set methods
Publication -
Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublicationThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
-
Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublicationTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
-
MnCo2O4 deposited by spray pyrolysis as a protective layer for stainless steel interconects
PublicationStainless steel interconnects working in Solid Oxide Fuel Cells stacks are exposed to high temperature resulting in their corrosion. Protective layers for the hydrogen and oxygen sides are necessary to protect the interconnect material, prolongate the stack lifetime and maintain the output power. In this paper MnCo2O4 protective layer for the oxygen side of the interconnect is deposited by spray pyrolysis and is examined.
-
Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
-
Influence of laser melting on surface layer properties of titanium alloy Ti6Al4V
PublicationIn time of rapid technology and medicine progress, implants are becoming more widely used in the human body, ranging from dental implants, stabilizing plates, screws, orthopaedic prostheses. For example, there are many types of hip prostheses used for hip replacement as well as various types of materials used for these orthopaedic prostheses. Properties of titanium alloys used in hip prostheses combined with good strength properties,...
-
Nanotubular Oxide Layer Formed on Helix Surfaces of Dental Screw Implants
PublicationSurface modification is used to extend the life of implants. To increase the corrosion resistance and improve the biocompatibility of metal implant materials, oxidation of the Ti-13Nb- 13Zr titanium alloy was used. The samples used for the research had the shape of a helix with a metric thread, with their geometry imitating a dental implant. The oxide layer was produced by a standard electrochemical method in an environment of...
-
Estimation of Stresses in a Dry Sand Layer Tested on Shaking Table
PublicationTheoretical analysis of shaking table experiments, simulating earthquake response of a dry sand layer, is presented. The aim of such experiments is to study seismic-induced compaction of soil and resulting settlements. In order to determine the soil compaction, the cyclic stresses and strains should be calculated first. These stresses are caused by the cyclic horizontal acceleration at the base of soil layer, so it is important...
-
CeCu2O4 as a functional layer on solid oxide fuel cells for synthetic biogas reforming
PublicationSolid Oxide Fuel Cells (SOFC) are one of the most promising electrochemical devices, which can convert chemical energy to the electrical energy these days. Their ability to work with different kind of fuel makes them noteworthy. SOFC can work with biogas. The problem arises when solid carbon starts to be deposited in anode. That leads to degradation of fuel cell. Simple solution is to apply catalytic functional layer, which is...
-
The Impact of Homogeneity of High Modulus Asphalt Concrete Layer on Low-Temperature Cracking
PublicationDuring winter season of 2012 numerous transverse cracks developed in high-modulus asphalt concrete (HMAC) base of newly constructed motorway. Pavement cracked both in transverse joint locations and in the area between them. Research which was conducted during investigation of the causes and mechanisms of cracking consisted of: field examination, laboratory testing of specimens cored out of the existing pavement, computational analyses...
-
Optimal reshaping and stress controlling of double-layer spherical structures under vertical loadings
PublicationOptimal reshaping and stress controlling of double-layer spherical structures under vertical loadings
-
Corrosion Study of Ceria Protective Layer Deposited by Spray Pyrolysis on Steel Interconnects
PublicationSingle fuel cells and electrolysis cells are assembled into stacks using interconnects in order to increase power and gas production capacity. The most common choice for the interconnect material is stainless steel. It has good electrical and mechanical properties and is also cost effective. One of the problems when using steel is the formation of a thermally grown oxide scale during use which has a lower electrical conductivity...
-
Molecular structures of two E-azobenzocrown ethers
PublicationRentgenowska analiza strukturalna monokryształów posłużyła do scharakteryzowania struktury izomerów E dwóch azobenzokoron: 13- i 16-członowej. Oba związki krystalizują w układzie jednoskośnym. W komórce elementarnej, w każdym przypadku znajdują się dwie niezależne cząsteczki, różniące się konformacją, szczególnie łańcucha eterowego. Porównując konformacje ''wolnych'' makrocykli z konformacjami ich kompleksów z jonami metali wskazano,...
-
Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublicationGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
-
Molywood: streamlining the design and rendering of molecular movies
PublicationMotivation High-quality dynamic visuals are needed at all levels of science communication, from the conference hall to the classroom. As scientific journals embrace new article formats, many key concepts – particularly in structural biology – are also more easily conveyed as videos than still frames. Notwithstanding, the design and rendering of a complex molecular movie remain an arduous task. Here, we introduce Molywood, a robust...
-
Fatty acids as molecular carriers in cleavable antifungal conjugates
PublicationConjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker, demonstrate good in vitro activity against human pathogenic yeasts of Candida spp. The minimal inhibitory concentrations (MIC) values for the most active conjugates containing caprylic...
-
Telomerase inhibition - unfulfilled hopes in the perfect molecular target
PublicationTelomerase plays a pivotal role in cell proliferation, homeostasis, and neoplastic transformation, making it a promising molecular target for cancer chemotherapy. Of note, although hTERT has been explored thoroughly as a target, none of the promising molecules has been approved as a drug until now. The subject of research conducted as part of my doctoral dissertation is explaining the cellular and molecular mechanism of action...
-
Mono- and bi-metallic plasmonic photocatalysts for degradation of organic compounds under UV and visible light irradiation
PublicationTitania powders were surface modified with gold and/or silver nanoparticles (NPs) by photodeposition method. Gold modified titania exhibited much higher photocatalytic activity during methanol dehydrogenation under UV irradiation than titania modified with monometallic silver and bimetallic Au–Ag NPs. Bimetallic photocatalysts exhibited either enhanced or reduced visible light activity, depending on properties of noble metal NPs,...
-
Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublicationWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
-
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
-
Pressure field in a plane layer
PublicationPraca prezentuje wyniki badań teoretycznych i numerycznych zagadnienia przejścia fal płaskich przez warstwę. Omówiono zagadnienie tworzenia i rozchodzenia się fal w poszczególnych warstwach. Zaproponowano model matematyczny opisujący zmiany ciśnienia wewnątrz warstwy. Analizowano ciśnienie wewnątrz warstwy, fale bieżące i odbite wewnątrz warstwy oraz w ośrodku otaczającym. Przedstawiono wyniki badań numerycznych.
-
Hydrothermal synthesis of vanadium ammonium compounds – the crucial role of the pressure
PublicationDue to the structural diversity and chemical activity, vanadium oxides and their derivatives are continuingly in the great interest of scientist. In a large family of vanadium compounds, one of the most interesting are ammonium vanadates (with the general formula (NH4)xVyOz). They have received much attention because of their promising application as cathode material in mono- and multivalent-ion batteries [1]. Hydrothermal synthesis...
-
1,4,7,10-Tetraazacyclododecane incorporating salicyli acid moieties. Synthesis and properties
PublicationPochodne 1,4,7,10-tetraazacyklododekanu są związkami które znalazły szerokie zastosowanie w wielu dziedzinach: medycynie, chemii, farmacji, ochronie środowiska itd. Właściwości fizykochemiczne poszczególnych związków determinowane są przez pierścień makrocykliczny i podstawniki. Kwas salicylowy i salicylamid tworzą kompleksy chelatowe z kationami II grupy jak również z metalami przejściowymi. W reakcji acylowania cyklenu pochodnymi...
-
Synteza i właściwości nowych pochodnych 1,4,7,10-tetraazacyklododekanu
PublicationCelem pracy była synteza i zbadanie właściwości pochodych 1,4,7,10-tetraazacyklododekanu (cyklenu). Otrzymano trzy grupy związków: alkilowe pochodne cyklenu, acylowe pochodne cyklenu i pochodne posiadające w swojej budowie ugrupowanie azowe. Acylowe pochodne zostały zsyntezowane w reakcji z wykorzystaniem p-nitrofenylowych estrów aktywnych, co nie było do tej pory stosowane w chemii cyklenu. Jest to jednoetapowa reakcja w wyniku...
-
Zastosowanie techniki GC-FPD do oznaczania związków cynoorganicznych w próbkach osadów dennych pobranych w morskim porcie Gdańsk oraz w morskim porcie Gdynia
PublicationObecność tributylocyny (TBT-tributyltin) w osadach morskich, a w szczególności w osadach portowych wynika głównie z zastosowania tego związku w farbach do zabezpieczania kadłubów statków przed porastaniem przez florę i faunę morską. Związek ten uwolniony do środowiska wodnego ulega kumulacji głównie w osadach dennych. Wydobywanie lub przemieszczanie tych osadów w trakcie prac pogłębieniowych może prowadzić do poważnych zagrożeń...
-
Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublicationThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...