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Computational analysis of power-law fluids for convective heat transfer in permeable enclosures using Darcy effects
PublikacjaNatural convection is a complex environmental phenomenon that typically occurs in engineering settings in porous structures. Shear thinning or shear thickening fuids are characteristics of power-law fuids, which are non-Newtonian in nature and fnd wide-ranging uses in various industrial processes. Non-Newtonian fuid fow in porous media is a difcult problem with important consequences for energy systems and heat transfer. In this...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublikacjaInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Emerging anticancer activity of candidal glucoseamine-6-phosphate synthase inhibitors upon nanoparticle-mediated delivery
PublikacjaNumerous glutamine analogues have been reported as irreversible inhibitors of the glucosamine-6-phosphate (GlcN-6-P) synthase in pathogenic Candida albicans in the last 3.5 decades. Among the reported inhibitors, the most effective N3-(4-methoxyfumaroyl)-L-2,3- diaminopropanoic acid (FMDP) has been extensively studied in order to develop its more active analogues. Several peptide−FMDP conjugates were tested to deliver FMDP to its...
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Petrophysical analyses of rock construction materials from the Roman rural settlement in Podšilo bay on Rab island (NE Adriatic, Croatia)
PublikacjaThis article presents the results of petrophysical analyses of limestones and sandstones used for the construction of the wall structures of a Roman rural settlement located in Podšilo Bay on Rab Island (Croatia). An on-site analysis of the walls indicated the use of different lithotypes, which is an uncommon case in the area. So far, no petrophysical properties of the applied materials have been tested, and their provenance...
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Buried Object Characterization by Data-Driven Surrogates and Regression-Enabled Hyperbolic Signature Extraction
PublikacjaThis work addresses artificial-intelligence-based buried object characterization using FDTD-based electromagnetic simulation toolbox of a Ground Penetrating Radar (GPR) to generate B-scan data. In data collection, FDTD-based simulation tool, gprMax is used. The task is to estimate geophysical parameters of a cylindrical shape object of various radii, buried at different positions in the dry soil medium simultaneously and independently...
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Why the Solvation Water around Proteins Is More Dense than Bulk Water
PublikacjaThe main aim of this work is to propose a rational explanation of the commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that the geometry of the water–water hydrogen bond network within solvation layer differs from the one in bulk water, and it is the result of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the...
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Why the solvation water around proteins is more dense than bulk water
PublikacjaThe main aim of this work is to propose a rational explanation of commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that geometry of the water-water hydrogen bond network within solvation layer differs from the one in bulk water and it is the effect of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the structure...
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Microseismic Monitoring of Hydraulic Fracturing - Data Interpretation Methodology With an Example from Pomerania
PublikacjaMicroseismic monitoring is a method for localizing fractures induced by hydraulic fracturing in search for shell gas. The data is collected from an array of geophones deployed on the surface or underground. Ground vibrations are recorded and analysed for fracture location, magnitude and breakage mechanism. For successful microseismic monitoring one need a velocity model of underlying formations. The model is further tuned with...
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Applications of Tensor Analysis in Continuum Mechanics
PublikacjaA tensor field is a tensor-valued function of position in space. The use of tensor fields allows us to present physical laws in a clear, compact form. A byproduct is a set of simple and clear rules for the representation of vector differential operators such as gradient, divergence, and Laplacian in curvilinear coordinate systems. The tensorial nature of a quantity permits us to formulate transformation rules for its components...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-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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Load Testing of GFRP Composite U-Shape Footbridge
PublikacjaThe paper presents the scope of load tests carried out on an innovative shell composite footbridge. The tested footbridge was manufactured in one production cycle and has no components made from materials other than GFRP laminates and PET foam. The load tests, performed on a 14-m long structure, were the final stage of a research program in the Fobridge project carried out in cooperation with: Gdańsk University of Technology (leader),...
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Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublikacjaCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
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Increasing the conductivity of V2O5 -TeO2 glass by crystallization: structure and charge transfer studies
PublikacjaIn the present paper, V2O5-TeO2 glass...