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Search results for: SURFACE FORCE
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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Differentiating between Inactive and Active States of Rhodopsin by Atomic Force Microscopy in Native Membranes
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Influence of sonication on Warner-Bratzler shear force, colour and myoglobin of beef (m. semimembranosus)
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Implementation and Validation of Multisinusoidal, Fast Impedance Measurements in Atomic Force Microscope Contact Mode.
PublicationThis study presents a novel approach to impedance measurements. The methodology discussed is limited to contact in the sample-probe system under ambient conditions without the presence of electrolyte. Comparison with results of direct and alternating current measurements for well-defined metallic surfaces are made. In spite of idealization related to the type of contact examined, the proposed technique provides an improvement of...
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Study of particle - bubble interaction using atomic force microscopy - current possibilities and challenges
PublicationBadania oddziaływań pomiędzy cząstkami mineralnymi i pęcherzykami powietrza są kluczowe do zrozumienia przebiegu flotacji. Wykorzystanie mikroskopii sił atomowych (AFM) i techniki próbnika koloidalnego umożliwia pomiar takich oddziaływań.
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Experimental determination of impact stiffness parameters for the non-linear viscoelastic model of pounding force
PublicationNieliniowy model lepko-sprężysty umożliwia dokładną symulację siły zderzenia w czasie oraz symulację odpowiedzi konstrukcji podatnej na zderzanie podczas trzęsień ziemi. Celem tego artykułu jest eksperymentalne wyznaczenie wartości współczynnika sztywności zderzenia jako parametru tegoż modelu.
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Analysis of the image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells
PublicationWe consider the influence of image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells. The conclusion is that the charge carriers of one sign located in the material with lower permittivity recombine at the boundary between donor and acceptor phases. This process competes with the recombination of opposite sign charge carriers, leading to the reduction of the Langevin-type...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Force transfer and stress distribution in short cantilever deep beams loaded throughout the depth with a various reinforcement
PublicationDeep beams used as the main reinforced concrete structural elements which taking over the load and stiffening construction are often found in high-rise buildings. The architecture of these buildings is sometimes sophisticated and varied, arouse the admiration of the majority of recipients, and thus causing an engineering challenge to correctly design the structural system and force transfer. In such structures is important to shape...
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Surface modification of PMMA polymer and its composites with PC61BM fullerene derivative using an atmospheric pressure microwave argon plasma sheet
PublicationThis paper presents the results of experimental investigations of the plasma surface modification of a poly(methyl methacrylate) (PMMA) polymer and PMMA composites with a [6,6]-phenyl-C61-butyric acid methyl ester fullerene derivative (PC61BM). An atmospheric pressure microwave (2.45 GHz) argon plasma sheet was used. The experimental parameters were: an argon (Ar) flow rate (up to 20 NL/min), microwave power (up to 530 W), number...
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Multifrequency Nanoscale Impedance Microscopy (m-NIM): A novel approach towards detection of selective and subtle modifications on the surface of polycrystalline boron-doped diamond electrodes
PublicationIn this paper, we describe the modification of Nanoscale Impedance Microscopy (NIM), namely, a combination of contact-mode atomic force microscopy with local impedance measurements. The postulated approach is based on the application of multifrequency voltage perturbation instead of standard frequency-by-frequency analysis, which among others offers more time-efficient and accurate determination of the resultant impedance spectra...
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Impact damage in SiO2 nanoparticle enhanced epoxy – Carbon fibre composites
PublicationLow velocity impact behaviour of nano-SiO2 enhanced carbon fibre/epoxy composites for naval applications is reported. Epoxy resin matrix was enhanced by 1- 8 wt% SiO2 nanoparticles, based on industrial surface-modified nanosilica. Impact parameters: force, deformation, energy, damage size were recorded. The most pronounced effect was damage size decrease; e.g. ∼28% recorded by infrared thermography and X-ray computed radiography...
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Physics Comes to the Aid of Medicine—Clinically-Relevant Microorganisms through the Eyes of Atomic Force Microscope
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Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Mechanical analysis of eccentric defected bilayer graphene sheets considering the van der Waals force
PublicationIn this article, we have tried to simulate nonlinear bending analysis of a double-layered graphene sheet which contains a geometrical imperfection based on an eccentric hole. The first-order shear deformation theory is considered to obtain the governing equations. Also, the nonlinear von Kármán strain field has been assumed in order to obtain large deformations. Whereas the double-layered graphene sheet has been considered, the...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Effects of the Origin and Deacetylation Degree of Chitosan on Properties of Its Coatings on Titanium
PublicationThe properties of chitosan coatings on titanium surfaces may be influenced by a variety of factors, including their chemical characteristics and the deposition method. The aim of this research was to determine the influence of a chitosan’s origin (a type of shrimp) and deacetylation degree (DD), when deposited on a very smooth titanium surface, on adhesion and biological behavior. The tests were performed using chitosan of a degree...
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A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
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Sensing the onset of epoxy coating degradation with combined Raman spectroscopy/atomic force microscopy/electrochemical impedance spectroscopy
PublicationThe paper presents the results of investigation on epoxy resin durability upon 12-week exposure to UV radiation. The aim was early determination of the onset of epoxy degradation and for this purpose an epoxy film on steel substrate systems were periodically inspected using Raman spectroscopy, atomic force microscopy and electrochemical impedance spectroscopy. The behaviour of examined polymer could be divided into three periods: immunity,...
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Optimizing the computation of a parallel 3D finite difference algorithm for graphics processing units
PublicationThis paper explores the possibilities of using a graphics processing unit for complex 3D finite difference computation via MUSTA‐FORCE and WENO algorithms. We propose a novel algorithm based on the new properties of CUDA surface memory optimized for 2D spatial locality and compare it with 3D stencil computations carried out via shared memory, which is currently considered to be the best approach. A case study was performed for...
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Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers
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Improved Consensus-Fragment Selection in Template-Assisted Prediction of Protein Structures with the UNRES Force Field in CASP13
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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
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Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
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Solid-State Dewetting as a Driving Force for Structural Transformation and Magnetization Reversal Mechniasm in FePd Thin Films
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The estimation of cutting forces and specific force coefficients during finishing ball end milling of inclined surfaces
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Modeling of the fascia-mesh system and sensitivity analysis of a junction force after a laparoscopic ventral hernia repair
PublicationW pracy rozpatrywano prosty model cięgnowy układu powięż-siatka do oszacowania siły połączenia siatki z powięzią po operacji laparoskopowej przepukliny brzusznej. Cięgno obciążone jest ciśnieniem wewnątrz brzusznym, symulującym kaszel, oraz przemieszczeniami jego końców wywołanymi skłonami pacjenta. Wpływ poszczególnych parametrów cięgna na siłę połączenia określono za pomocą analizy wrażliwości. Sformułowano pewne wnioski ważne...
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Effect of mean grain diameter on vortices, force chains and local volume changes in granular shear zones
PublicationW artykule pokazano rozwój różnych zjawisk mikrostrukturalnych na poziomie ziarna materiału granulowanego podczas parcia pasywnego piasku na sztywną ściankę przemieszczającą się poziomo. Obliczenia wykonano stosując metodę DEM. Wyniki na poziomie globalnym porównano z wynikami MES. Szczególna uwagę zwrócono na rozwój wirów i łańcuchów sił miedzy ziarnami.
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Performance analyses of helical coil heat exchangers. The effect of external coil surface modification on heat exchanger effectiveness
PublicationThe shell and coil heat exchangers are commonly used in heating, ventilation, nuclear industry, process plant, heat recovery and air conditioning systems. This type of recuperators benefits from simple construction, the low value of pressure drops and high heat transfer. In helical coil,centrifugal force is acting on the moving fluid due to the curvature of thetube results in the development. It has been long recognized that the...
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Towards an efficient multi-stage Riemann solver for nuclear physics simulations
PublicationRelativistic numerical hydrodynamics is an important tool in high energy nuclear science. However, such simulations are extremely demanding in terms of computing power. This paper focuses on improving the speed of solving the Riemann problem with the MUSTA-FORCE algorithm by employing the CUDA parallel programming model. We also propose a new approach to 3D finite difference algorithms, which employ a GPU that uses surface memory....
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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublicationThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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Lamb wave-based monitoring of shear failure of an adhesive lap joint
PublicationThe paper presents a study on the elastic wave propagation in adhesive joints of steel plates subjected to tensile loading. A single lap joint was chosen for analysis because of its simplicity and plurality of applications. Experimental investigations consisted of the uniaxial extension of prepared specimens. Force and displacement values were recorded by a testing machine. Simultaneously, guided Lamb waves were excited and signals...
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Influence of electropolymerization conditions on the morphological and electrical properties of PEDOT film
PublicationIn this work the effects of electropolymerization conditions on the morphological properties and conductivity of poly(3,4-ethylenedioxythiophene) (PEDOT) film have been studied. PEDOT films were electrochemically synthesized in a one step process from acetonitrile solution containing 3,4-ethylenedioxythiophene (EDOT) and lithium perchlorate. Based on atomic force microscopy, scanning electron microscopy, cyclic voltammetry and...
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Determination of occurrence of anodic excursion peaks by dynamic electrochemical impedance spectroscopy, atomic force microscopy and cyclic voltammetry
PublicationStruktura oraz skład warstw anodowych na ołowiu najbardziej zależy od; dodatków stopowych, stężenia kwasu siarkowego oraz od zakresu potencjału. Zjawisko powstawania pików "anodic excursion peaks" od zawsze było w centrum uwagi wielu naukowców. W tej pracy zachowanie się powyższego zjawiska (AEP) zostało zbadane metodami dynamicznej elektrochemicznej spektrokopii impedancyjnej, mikroskopu sił atomowych oraz chronowoltamperometrii....
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Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization
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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
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Investigating the combined impact of plasticizer and shear force on the efficiency of low temperature reclaiming of ground tire rubber (GTR)
PublicationIn the present work, ground tire rubber (GTR) was mechano-chemically reclaimed at ambient temperature using two-roll mills. Road bitumen and styrene-butadiene-styrene (SBS)-modified bitumen at variable content (in range: 2.5–20 phr) were applied as reactive plasticizers to enhance reclaiming of GTR. For better understanding the plasticizing effect of bitumen on the quality of obtained reclaimed rubber, mechano-chemically reclaimed...
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Contact force network evolution in active earth pressure state of granular materials: photo‑elastic tests and DEM
PublicationArtykuł omawia ewolucję sieci sił kontaktowych w materiałach granulowanych podczas quasi-statycznego stanu aktywnego. Doświadczenia foto sprężyste zostały wykonane dla kulek szklanych. Doświadczenia zostały symulowane stosując metodę elementów dyskretnych (DEM). Model DEM prawidłowo przewidział strukturę sił kontaktowych i ich wielkość, lokalizację odkształceń oraz obszary zmian fazowych.
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High-Temperature Oxidation of Heavy Boron-Doped Diamond Electrodes: Microstructural and Electrochemical Performance Modification
PublicationIn this work, we reveal in detail the effects of high-temperature treatment in air at 600 °C on the microstructure as well as the physico-chemical and electrochemical properties of boron-doped diamond (BDD) electrodes. The thermal treatment of freshly grown BDD electrodes was applied, resulting in permanent structural modifications of surface depending on the exposure time. High temperature affects material corrosion, inducing...
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Mathematical Modeling of Ice Thrusting on the Shore of the Vistula Lagoon (Baltic Sea) and the Proposed Artificial Island
PublicationCoastal lagoons are inland and shallow water bodies, separated from the ocean by a barrier. In cold regions, ice phenomena in shallow water coastal lagoons occur every winter season. Ice is predominantly formed on the surface due to density stratification and surface cooling. The ice dynamics in such areas are dominantly affected by winds. Water dynamics also cause ice movement, but due to the large areal scale of lagoons, the...
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Effective Formula for Impact Damping Ratio for Simulation of Earthquake-induced Structural Pounding
PublicationStructural pounding during earthquakes may cause substantial damage to colliding structures. The phenomenon is numerically studied using different models of collisions. The aim of the present paper is to propose an effective formula for the impact damping ratio, as a parameter of the impact force model used to study different problems of structural pounding under seismic excitations. Its accuracy has been verified by four various...
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UNRES-GPU for Physics-Based Coarse-Grained Simulations of Protein Systems at Biological Time- and Size-Scales
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
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Torque Transmitted by Multi-plate Wet Clutches in Relation to Number of Friction Plates and Their Dimensions
PublicationIn the paper results of experimental tests on multi-plate wet clutch torque capacity for various diameters and numbers of friction plates are presented. Construction of an apparatus for laboratory tests of wet clutch engagement, drag torque and maximum torque is shown. Methodology of maximum torque capacity experiment and hydraulic circuit diagram, which supplies a motor and an actuator for the experiment are described. Analytically...
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ECONOMIC GROWTH AND FEMALE LABOR FORCE PARTICIPATION – VERIFYING THE U-FEMINIZATION HYPOTHESIS. NEW EVIDENCE FOR 162 COUNTRIES OVER THE PERIOD 1990-2012.
PublicationThe paper contributes by providing new insights into relationship between female labor force and economic growth in 162 world countries over the period 1990-2012. It is anticipated uncovering U-shaped relationship between female labor force participation and economic growth. The analysis is run in two different perspectives – first the relationship is examined for sample encompassing 162 countries; and second – the evidence is...