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Search results for: QM/MM FREE ENERGY SIMULATIONS
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Mechanical properties of VL E27 steel for shipbuilding – impact in test 0°C, 3D model of fracture
Open Research DataOne of the basic divisions of steels used for ship hulls and ocean engineering structures is the division into: normal strength steels, high strength steels and extra high strength steels. The belonging to the group is determined by the mechanical properties of the steel, such as: yield point, ultimate strength and plastic elongation after fracture....
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Quantitative assessment of the influence of tensile softening of concrete in beams under bending by numerical simulations with XFEM and cohesive cracks
PublicationResults 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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Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.
PublicationAn experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement...
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Optimal control at energy performance index of the mobile robots following dynamically created trajectories
PublicationIn practice, the problem of motion control of the wheeled mobile robots is often neglected. Wheeled mobile robots are strongly nonlinear systems and restricted by non-holonomic constraints. Motion control of such systems is not trivial task and usage of non-optimal control signals can lead to deterioration of the overall robot system’s performance. In case of autonomous application of the mobile robots all parts of its control...
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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publication2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Computationally Efficient Design Optimization of Compact Microwave and Antenna Structures
PublicationMiniaturization is one of the important concerns of contemporary wireless communication systems, especially regarding their passive microwave components, such as filters, couplers, power dividers, etc., as well as antennas. It is also very challenging, because adequate performance evaluation of such components requires full-wave electromagnetic (EM) simulation, which is computationally expensive. Although high-fidelity EM analysis...
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Solvent dependency of carbon dioxide Henry's constant in aqueous solutions of choline chloride-ethylene glycol based deep eutectic solvent
PublicationThe Henry's constants of carbon dioxide absorbed in aqueous solutions of ethaline (choline chloride-ethylene glycol) were determined for temperatures ranging from 303.15 to 323.15 K based on solubility measurement at CO2 pressure ranging from 0 to 6 bar (0.6 MPa). These studies revealed that the Henry's constant increased with the increase of temperature. Data indicated the highest capacity of CO2 absorption is obtained for ethaline...
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Electrophoretically deposited titanium and its alloys in biomedical engineering: Recent progress and remaining challenges
PublicationOver the past decade, titanium implants have gained popularity as the number of performed implantation operations has significantly increased. There are a number of methods for modifying the surface of biomaterials, which are aimed at extending the life of titanium implants. The developments in this field in recent years have required a comprehensive discussion of all the properties of electrophoretically deposited coatings on...
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Hydrological indicators of water zones in inundation, historical water levels, and forcing data for the 1881-2099 period in the lower Biebrza valley
Open Research DataThis data set contains hydrological (1) indicators of water source extents in the Biebrza River floodplain (NE Poland) simulated using an integrated hydrological model (IHM), (2) forcing data for the IHM, and (3) water levels in the Osowiec station from the period 1881-1910.
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Preparation, morphology and properties of natural rubber composites filled with untreated short jute fibres
PublicationGreen composites were obtained by incorporation of short jute fibres in natural rubber matrix using a laboratory two-roll mill. The influence of untreated fibre content (1, 2.5, 5, 7.5 and 10 phr) on the mechanical properties, dynamic mechanical properties, swelling properties was examined. The behaviour of prepared green composites under cyclic compression was also investigated. Fibre dispersion in rubber matrix was studied by...
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Dissimilar autogenous TIG joint of Alloy 617 and AISI 304H steel for AUSC application
PublicationTo reduce costs and improve high-temperature performance in Advanced Ultra Super Critical (AUSC) boilers, it is necessary to weld austenitic steel to Inconel alloy. In this study, the autogenous tungsten inert gas (TIG) welding process was used to join Alloy 617 and an austenitic AISI 304H steel plate of thickness 5 mm. Microstructural analysis showed that the microstructure formation was uneven along the weldments, with columnar...
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Data on bicycle traffic in Gdansk paired with weather and air quality data
Open Research DataThe file contains data on bicycle traffic registered by counting stations loacted in Gdańsk in the years 2013-2020. The data are paired with weather and air quality data from Gdansk collected for the same period. The data is described below:
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Data on bicycle traffic in Lodz (Poland) paired with weather and air quality data
Open Research DataThe file contains data on bicycle traffic registered by counting stations loacted in Lodz in the years 2016-2019. The data are paired with weather and air quality data from Lodz collected for the same period. The data is described below:
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Wybrane metody diagnostyki łożysk silników indukcyjnych oparte o pomiar prądu
PublicationW artykule zawarto przegląd wybranych metod diagnostyki łożysk silnika indukcyjnego, bazujących na pomiarach prądu zasilającego. Jedno z nowych rozwiązań przetwarzania sygnałów zostało zaadaptowane przez autorów do stosowanego przez nich systemu diagnostycznego. Wyniki wstępnych badań symulacyjnych zweryfikowanych badaniami na rzeczywistym obiekcie wskazują, że rozwiązanie to ułatwia diagnozowanie. Autorzy zamierzają prowadzić...
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Dynamic analysis of the impact of the wind spectrum according to the theory of Davenport for lightweight structures of the roof in sports hall Czyzyna in Cracow.
PublicationThe main aim of this analysis is to characterize numerical simulations connected with modeling dynamic influence of wind on the lightweight structures of the roof in sports hall – “Czyżyna”. This hall is built in Cracow. The article also involves the proposals of the solutions connected with dynamic influence of the wind – Davenport’s method has been used. These proposals have not been taken into consideration at the detailed engineering...
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Mechanical-Level Hardware-In-The-Loop and Simulation in Validation Testing of Prototype Tower Crane Drives
PublicationIn this paper, the static and dynamic simulations, and mechanical-level Hardware-In-the-Loop (MHIL) laboratory testing methodology of prototype drive systems with energy-saving permanent-magnet electric motors, intended for use in modern construction cranes is proposed and described. This research was aimed at designing and constructing a new type of tower crane by Krupiński Cranes Company. The described research stage was necessary...
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Studies of the Interaction Dynamics in Albumin-Chondroitin Sulfate Systems by Recurrence Method
PublicationThe physicochemical basis of lubrication of articular cartilage is still not fully understood. However, the synergy between components of the synovial fluid can be a crucial factor that could explain this phenomenon. This work presents a nonlinear data analysis technique named the recurrence method, applied to the system involving two components of synovial fluid: albumin and chondroitin sulfate (CS) immersed in a water environment....
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Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives
PublicationIn this study, we evaluated the antiproliferative potential, DNA damage, crystal struc‐ tures, and docking calculation of two spiropyrazoline derivatives. The main focus of the research was to evaluate the antiproliferative potential of synthesized compounds towards eight cancer cell lines. Compound I demonstrated promising antiproliferative properties, especially toward the HL60 cell line, for which IC50 was equal to 9.4 μM/L....
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Ultrasensitive electrochemical determination of the cancer biomarker protein sPD-L1 based on a BMS-8-modified gold electrode
PublicationThis work describes the modification of a gold electrode with the BMS-8 compound that interacts with the Programmed Death-Ligand 1 (PD-L1), an immune checkpoint protein. The results show that we can confirm the presence of the sPD-L1 in the concentration range of 10−18 to 10−8 M using electrochemical impedance spectroscopy (EIS) with a limit of detection (LOD) of 1.87 × 10−14 M for PD-L1 (S/N = 3.3) and at a concentration of 10−14...
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Relay-aided Wireless Sensor Network Discovery Algorithm for Dense Industrial IoT utilizing ESPAR Antennas
PublicationIndustrial Internet of Things (IIoT) applicationsrequire reliable and efficient wireless communication. Assumingdense Wireless Sensor Networks (WSNs) operating in a harshenvironment, a concept of a Time Division Multiple Access(TDMA) based WSN enriched with Electronically SteerableParasitic Array Radiator (ESPAR) antennas is proposed andexamined in this work. The utilized...
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Impedimetric sensing of α-amino acids driven by micro-patterned 1,8-Diazafluoren-9-one into titania- boron- doped maze-like nanocarbons
PublicationThe development of impedimetric, non-faradaic label-free sensors for the detection of α-amino acids constitutes a trailblazing technology for the fast and inexpensive quantification of such biomarkers. Since α-amino acids, such as glycine and sarcosine, are basic constituents in biological processes, a variation in their concentration may be an indicator of cardiovascular diseases and metabolic disorders or neurological conditions....
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe 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...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublicationIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Preparation of MnCo2O4 and Mn1.7CuFe0.3O4 single-layer, and novel MnCo2O4/ Mn1.7CuFe0.3O4 dual-layer spinel protective coatings on complex-shaped metallic interconnects by EPD method
PublicationCeramic protective coatings applied to metallic interconnects play a vital role in solid oxide cells (SOCs) preventing interconnect degradation. In this study, uniform, dense, and crack-free single-layer coatings of MnCo2O4, Mn1.7CuFe0.3O4, and dual-layer coatings of MnCo2O4/ Mn1.7CuFe0.3O4 spinel are deposited onto complex-shaped metallic interconnect using electrophoretic deposition (EPD) method. The porosity of sintered MnCo2O4...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Chlorine-free extraction and structural characterization of cellulose nanofibers from waste husk of millet (Pennisetum glaucum)
PublicationThis study aims to extract cellulose nanofibers (CNFs) from a sustainable source, i.e. millet husk, which is an agro-waste worthy of consideration. Pre-treatments such as mercerisation, steam explosion, and peroxide bleaching (chlorine-free) were applied for the removal of non-cellulosic components. The bleached millet husk pulp was subjected to acid hydrolysis (5% oxalic acid) followed by homogenization to extract CNFs. The extracted...
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Chemically reduced graphene oxide based aerogels - Insight on the surface and textural functionalities dependent on handling the synthesis factors
PublicationEfficient adjusting of reduced graphene oxide aerogels properties requires information about experimental factor-aerogel property relationship. In this work, the reduced graphene oxide aerogels surface and textural functionalities in relation to precursor concentration, gelation time and hydrogel freezing temperature were studied in detail, with the use of dynamic adsorption method of gaseous organic probes and experimental design....
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Impact of climate change on groundwater recharge in shallow young glacial aquifers in northern Poland
PublicationWe investigated the influence of climate change in the period 1951–2020 on shallow aquifers in the Brda and Wda outwash plains (Pomeranian Region, Northern Poland). There was a significant temperature rise (0.3 °C/10 years), which accelerated after 1980 (0.66 °C/10 years). Precipitation became increasingly irregular – extremely rainy years occurred right after or before extremely dry years, and intensive rainfall events became...
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Design and Optimization of a Compact Super-Wideband MIMO Antenna with High Isolation and Gain for 5G Applications
PublicationThis paper presents a super-wideband multiple-input multiple-output (SWB MIMO) antenna with low profile, low mutual coupling, high gain and compact size for microwave and millimeter wave (mm-wave) fifth-generation (5G) applications. A single antenna is a simple elliptical-square shape with a small physical size of 20 × 20 × 0.787 mm3. The combination of both square and elliptical shapes results in an exceptionally broad impedance...
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The influence of chitosan hydrogel cross-linking by agarose on coating physico-chemical properties
Open Research DataThis dataset contains various physicochemical analyses showing the effect of different concentration of chitosan and the cross-linking agent agarose. Each sample is labeled by C and A representing chitosan and agarose concentrations, respectively, while the exact amounts are depicted in the attached table. Fourier-transform infrared (FT-IR) spectroscopy...
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GPR investigation of the strengthening system of a historic masonry tower
PublicationIn this paper the condition assessment of the strengthening system of a masonry tower was carried out by the GPR method. The study provided unique experimental data acquired during measurements of the reinforced concrete frame embedded in masonry walls. Conducted numerical and experimental investigations were focused on the phenomenon of the diffraction-refraction scattering of the electromagnetic energy. A hyperbola resulting...
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Laser-Induced Graphitization of Polydopamine on Titania Nanotubes
PublicationSince the discovery of laser-induced graphite/graphene, there has been a notable surge of scientific interest in advancing diverse methodologies for their synthesis and applications. This study focuses on the utilization of a pulsed Nd:YAG laser to achieve graphitization of polydopamine (PDA) deposited on the surface of titania nanotubes. The partial graphitization is corroborated through Raman and XPS spectroscopies and supported...
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Improvement of the thrust bearing calculation considering the convectional heating within the space between the pads
PublicationA modern thrust bearing calculation tool should consider not only the oil film between pad and rotating collar but also the space between the pads. The oil flow in the space has a significant influence on the oil film inlet temperature, the convectional cooling of pad and collar and should be included in the bearing calculation methods. The authors use a tool developed at Clausthal University of Technology in cooperation with the...
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On the differential effect of temperature on the Nusselt-Rayleigh relationship in free convection
PublicationThe aim of and inspiration behind this paper was to explain the reasons, also observed by other researchers, of the discrepancy in the results of experimental free convection, which for small Rayleigh and Nusselt numbers in the initial phase of research can sometimes reach several hundred percent. These discrepancies decrease with increasing heating power and plate surface temperature, in proportion to the increase in Ra and Nu,...
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The topography of strontium–borate glasses and glass-ceramics containing bismuth and vanadium oxides measured with SEM method
Open Research DataThe topography of strontium–borate glasses and glass-ceramics containing bismuth and vanadium oxides was measured by SEM.
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Oddziaływania taboru na mosty kolejowe przy zmiennych parametrach ruchu
PublicationW pracy poruszono zagadnienia związane z identyfikacją oraz modelowaniem układu dynamicznego most-pojazd ruchomy. Za element szczególnie istotny uznano czynnik obciążający. Opracowano i wdrożono metodykę identyfikacji cech dynamicznych rzeczywistego pojazdu szynowego. Eksperyment badawczy przeprowadzono dla jednostki trakcyjnej EN57, jednak nie ma żadnych ograniczeń w stosowaniu metody dla innego, konwencjonalnego taboru szynowego....
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Terrestrial Survey Images - Multispectral Exterior Model - Gdansk Church Pw. Św. Wojciecha - Micasense Dual
Open Research DataDataset description: Raw images from photogrammetric survey. Object: Kościół Rzymskokatolicki Pw. Św. WojciechaLocation: Gdansk, Pomerania, PolandDrone type: N/A (terrestrial images)Flight plan: Free - walk around the object with camera. 3 images taken at the point.Target Product: 3D Model - Multispectral ModelDate: 24.04.2022Direct georeferencing:...
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Curved Surface Minijet Impingement Phenomena Analysed with ζ-f Turbulence Model
PublicationThe jet impingement phenomenon plays an important role among the heat transfer intensification methods. Very often its application and analyses refer to simple flat surfaces, while there is a lack of information in the literature for cases addressing curved surfaces. In the present work, the single jet impingement on the non-flat (concave and convex) surface is studied for a wide range of geometries, which originate from the mini-jet...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
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Synergistic effects of hybrid advanced oxidation processes (AOPs) based on hydrodynamic cavitation phenomenon – A review
PublicationHigh-performance water treatment systems based on cavitational processes have received an increasing interest of scientific community in the past few decades. Numerous studies indicated the advantageous application of hydrodynamic cavitation as an alternative, reagent-free treatment method of various pollutants in water. Both approaches were proved as an effective method to achieve mineralization of many organic contaminants as...
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Rheological, Mechanical, Microstructural and Radiation Shielding Properties of Cement Pastes Containing Magnetite (Fe3O4) Nanoparticles
PublicationThis work examines the influence of iron oxide nanoparticles (Fe3O4 NPs) on neutron and gamma-ray radiation shielding characteristics of Portland cement paste. Experimental evaluations were supplemented with theoretical studies using NXCom program. Portland cement pastes with 5, 10, 15, 20, and 30 wt% of nanomagnetite cement replacement were produced. Moreover, rheological, early strength development, compressive strength, and...
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Studies on Silver Ions Releasing Processes and Mechanical Properties of Surface-Modified Titanium Alloy Implants
PublicationDispersed silver nanoparticles (AgNPs) on the surface of titanium alloy (Ti6Al4V) and titanium alloy modified by titania nanotube layer (Ti6Al4V/TNT) substrates were produced by the chemical vapor deposition method (CVD) using a novel precursor of the formula [Ag5(O2CC2F5)5(H2O)3]. The structure and volatile properties of this compound were determined using single crystal X-ray diffractometry, variable temperature IR spectrophotometry...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Expermental investigation on adsorption of methylene blue dye from waste water using corncob cellulose-based hydrogel
PublicationHydrogel from corncob cellulose was synthesized in this investigation. The synthesized Hydrogel was characterized by SEM, XRD, and FTIR instruments. As the results indicate the synthesized hydrogel has required and important features, these suggest the suitability of hydrogel for the adsorption of methylene blue dye (MBD). Three important process variables (dosage, contact time, and initial concentration) with three levels were...
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Phospholipid-functionalized gold electrode for cellular membrane interface studies - interactions between DMPC bilayer and human cystatin C
PublicationThis work describes the electrochemical studies on the interactions between V57G mutant of human cystatin C (hCC V57G) and membrane bilayer immobilized on the surface of a gold electrode. The electrode was modified with 6-mercaptohexan-1-ol (MCH) and 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). DMPC was used as a membrane mimetic for monitoring electrochemical changes resulting from the interactions between the functionalized...
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Rapid design optimization of antennas using variable-fidelity EM models and adjoint sensitivities
PublicationPurpose – Development of techniques for expedited design optimization of complex and numerically expensive electromagnetic (EM) simulation models of antenna structures validated both numerically and experimentally. The paper aims to discuss these issues. Design/methodology/approach – The optimization task is performed using a technique that combines gradient search with adjoint sensitivities, trust region framework, as well as...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Experimental investigation of thermal energy storage in shell-and-multi-tube unit with nano-enhanced phase change material
PublicationThis paper deals with thermal energy storage with use of nanoparticle enhanced phase change material in shell-and-multitube unit. The experiments are conducted under atmospheric pressure. Paraffin wax and two different fatty acids are used as base phase change material. Graphite and multi-walled carbon nanotubes serve as nanoparticles. Graphite nanoparticles are tested at the concentrations of 0.1%, 1% and 5% by weight, while multi-walled...