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Search results for: POTENTIAL OF MEAN FORCE
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Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size
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Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit
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Comparison of two approaches to potential of mean force calculations of hydrophobic association: particle insertion and weighted histogram analysis methods
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CENTRAL-FORCE DECOMPOSITION OF THE TERSOFF POTENTIAL
PublicationCentral forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains
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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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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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Central-force decomposition of spline-based modified embedded atom method potential
PublicationCentral-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in...
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. IV. Pairs of Different Hydrophobic Side Chains
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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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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 2. Off-Lattice Tests of the Method with Single Proteins
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Towards hand grip force assessment by using EMG estimators
PublicationThe purpose of this study was to propose a method to assess individual regression (calibration) curves to establish a relationship between an isometric grip force and surface electromyography (EMG) estimator. In this study 18 healthy volunteers (12 male (23.0 ± 2.0 years) and 6 female (23.2 ± 0.7 years)) had been examined. Ten EMG estimators (mean absolute value, root mean square, entropy, energy, turns per second, mean of zero...
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Molecular hydrogen solvated in water – A computational study
PublicationThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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Au nanoparticles identifiction with the use of AFM Volta potential mapping
Open Research DataThe specific physical, chemical and electrochemical electrical properties of gold nanoparticles have led to their extensive use as high-performance chemical and biochemical sensors. The described properties relate to surface plasmon resonance, fluorescence quenching or enhancement, high electrical conductivity and light scattering. The described nanoparticles...
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DLC coating in ring-on-ring sliding with water lubrication 10MPa/0.1m/s
Open Research DataWear tests in sliding friction of DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 10MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: WATER. Tribometer: PT-3. Overall test time >15h. The test was augmented by vibration...
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DLC coating in ring-on-ring sliding with saline solution (0.9% wt.) lubrication 20MPa/0.1m/s
Open Research DataWear tests in sliding friction of DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 20MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9% wt.). Tribometer: PT-3. Overall test time >15h. The test was augmented...
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DLC coating in ring-on-ring sliding with saline solution (0.9% wt.) lubrication 10MPa/0.1m/s
Open Research DataWear tests in sliding friction of DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 10MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9% wt.). Tribometer: PT-3. Overall test time >15h. The test was augmented...
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DLC coating in ring-on-ring sliding with water lubrication 20MPa/0.1m/s
Open Research DataWear tests in sliding friction of DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 20MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: WATER. Tribometer: PT-3. Overall test time >15h. The test was augmented by vibration...
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DLC coating doped with W in ring-on-ring sliding with water lubrication 20MPa/0.1m/s
Open Research DataWear tests in sliding friction of 1% W (tungsten) doped DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 20MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: WATER. Tribometer: PT-3. Overall test time >15h. The test was...
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DLC coating doped with W in ring-on-ring sliding with water lubrication 10MPa/0.1m/s
Open Research DataWear tests in sliding friction of 1% W (tungsten) doped DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 10MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: WATER. Tribometer: PT-3. Overall test time >15h. The test was...
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DLC coating doped with W in ring-on-ring sliding with saline solution (0.9% wt.) lubrication 20MPa/0.1m/s
Open Research DataWear tests in sliding friction of 1% W (tungsten) doped DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 20MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9% wt.). Tribometer: PT-3. Overall test time >15h....
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DLC coating doped with W in ring-on-ring sliding with saline solution (0.9% wt.) lubrication 10MPa/0.1m/s
Open Research DataWear tests in sliding friction of 1% W (tungsten) doped DLC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, DLC-W over DLC-W. Mean contact stress: 10MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9% wt.). Tribometer: PT-3. Overall test time >15h....
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AFM analysis of duplex steel structure and composition
Open Research DataDue to the high content of alloying elements, duplex stainless steels are characterized by a complex structure of phase transitions. Among all types of intermetallic compounds, the sigma phase is of major interest due to its detrimental effect on both mechanical properties and corrosion behavior. It is an intermetallic phase enriched in Cr and Mo and...
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Fingerprint structure studies with semi-contact AFM
Open Research DataThe work [1] presents many, sometimes even surprising examples of the use of atomic force microscopy in modern forensics. Some of them are projectile tests using the characteristic scratch patterns created by the firing pin on the primer. There are more and more suggestions in the literature for the use of atomic force microscopy in dactyloscopy [2]....
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The values of Permutation Entropy for individuals with Normal Sinus Rhythm
Open Research DataThe dataset consists of calculated values of entropy of 75 000 intervals between consecutive heartbeats (RR intervals) for 54 patients with normal sinus rhythm (NSR). The original data were taken from PhysioNet Normal Sinus Rhythm RR Interval Database (cf. Goldberger A., Amaral L., Glass L., Hausdorff J., Ivanov P.C., Mark R., Mietus J.E., Moody G.B.,...
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The values of Permutation Entropy for patients with Congestive Heart Failure
Open Research DataThe dataset consists of calculated values of entropy of 75 000 intervals between consecutive heartbeats (RR intervals) for 29 patients with congestive heart failure (CHF). The original data were taken from PhysioNet Congestive Heart Failure RR Interval Database (cf. Goldberger A., Amaral L., Glass L., Hausdorff J., Ivanov P.C., Mark R., Mietus J.E.,...
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The values of Block Entropy for patients with Congestive Heart Failure
Open Research DataThe dataset consists of calculated values of entropy of 75 000 intervals between consecutive heartbeats (RR intervals) for 29 patients with congestive heart failure (CHF). The original data were taken from PhysioNet Congestive Heart Failure RR Interval Database (cf. Goldberger A., Amaral L., Glass L., Hausdorff J., Ivanov P.C., Mark R., Mietus J.E.,...
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The values of Block Entropy for individuals with Normal Sinus Rhythm
Open Research DataThe dataset consists of calculated values of entropy of 75 000 intervals between consecutive heartbeats (RR intervals) for 54 patients with normal sinus rhythm (NSR). The original data were taken from PhysioNet Normal Sinus Rhythm RR Interval Database (cf. Goldberger A., Amaral L., Glass L., Hausdorff J., Ivanov P.C., Mark R., Mietus J.E., Moody G.B.,...
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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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Wear in siding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specim. sets #20-#21, #22-#23, #24-#25, #26-#27, #28-#29,#30 - #31. Run time: 4-8h.
Open Research DataWear in sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer.Running time: 4-8h.Specimen sets:Specim. sets (# [upper, rotating] - #[lower, non-rotating]):#20-#21, #22-#23, #24-#25, #26-#27,...
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Wear in siding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specim. sets #20-#21, #22-#23, #24-#25, #26-#27, #28-#29,#30 - #31. Run time: 0-4h.
Open Research DataWear in sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer.Running time: 0 - 4h.Specimen sets:Specim. sets (# [upper, rotating] - #[lower, non-rotating]):#20-#21, #22-#23, #24-#25, #26-#27,...
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Specimen running-in. Prep. to sliding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specimen set #24 - #25.
Open Research DataSpecimen running-in procedure. Preparation to sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. Specimen set #24 (upper, rotating), #25 (lower, non-rotating)CZ_PRZYS.MAT - accelerometerMOM_TAR.MAT...
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Specimen running-in. Prep. to sliding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specimen set #28 - #29.
Open Research DataSpecimen running-in procedure. Preparation to sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. Specimen set #28 (upper, rotating), #29 (lower, non-rotating)CZ_PRZYS.MAT - accelerometerMOM_TAR.MAT...
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Specimen running-in. Prep. to sliding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specimen set #30 - #31.
Open Research DataSpecimen running-in procedure. Preparation to sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. Specimen set #30 (upper, rotating), #31 (lower, non-rotating)CZ_PRZYS.MAT - accelerometerMOM_TAR.MAT...
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Specimen running-in. Prep. to sliding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specimen set #20 - #21.
Open Research DataSpecimen running-in procedure. Preparation to sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. Specimen set #20 (upper, rotating), #21 (lower, non-rotating)CZ_PRZYS.MAT - accelerometerMOM_TAR.MAT...
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Specimen running-in. Prep. to sliding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specimen set #22 - #23.
Open Research DataSpecimen running-in procedure. Preparation to sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. Specimen set #22 (upper, rotating), #23 (lower, non-rotating)CZ_PRZYS.MAT - accelerometerMOM_TAR.MAT...
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Specimen running-in. Prep. to sliding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specimen set #28 - #29.
Open Research DataSpecimen running-in procedure. Preparation to sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. Specimen set #28 (upper, rotating), #29 (lower, non-rotating)CZ_PRZYS.MAT - accelerometerMOM_TAR.MAT...
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Specimen running-in. Prep. to sliding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specimen set #26 - #27.
Open Research DataSpecimen running-in procedure. Preparation to sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. Specimen set #26 (upper, rotating), #27 (lower, non-rotating)CZ_PRZYS.MAT - accelerometerMOM_TAR.MAT...
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublicationMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
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Wear in siding friction tests. Ring-on-ring contact. Sintered alumina ceramics (98%). Paraffin oil lubrication. Specim. sets #20-#21, #22-#23, #24-#25, #26-#27, #28-#29,#30 - #31. Run time: 0-4h. High frequency burst recording.
Open Research DataWear in sliding friction tests in ring-on-ring contact. Sintered alumina ceramics (98%) in self-mated contact. Lubrication: paraffin oil. Sliding velocity: 0.2 m/s. Mean contact stress: 10 MPa. Test rig: PT-3 Tribometer. High frequency burst recording.Running time: 0 - 4h.Specimen sets:Specim. sets (# [upper, rotating] - #[lower, non-rotating]):#20-#21,...
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Experimental ultimate strength assessment of stiffened plates subjected to marine immersed corrosion
PublicationThis study experimentally analyses the impact of marine immersed corrosion degradation on the compressive strength of the stiffened plates where the lower degradation levels were considered. The corrosion degradation test was accelerated by controlling the natural corrosion environmental factors, avoiding applying an electric current. Different groups of corrosion degradation levels and initial plate thicknesses were investigated....
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Study of Nanohydroxyapatite Coatings Prepared by the Electrophoretic Deposition Method at Various Voltage and Time Parameters
PublicationThe aim of the work is to compare the properties of nanohydroxyapatite coatings obtained using the electrophoretic deposition method (EDP) at 10 V, 20 V, and 30 V, and with deposit times of 2 and 5 min. The primary sedimentation was used to minimize the risk of the formation of particle agglomerates on the sample surface. Evaluation of the coating was performed by using a Scanning Electron Microscope (SEM), Energy-Dispersive Spectroscopy...
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Examples of AFM applications in liquid environment
Open Research DataImportant advantage of atomic force microscopy (also tunneling microscopy) is the ability to work in different environments (vacuum, controlled atmosphere, liquid environment). The last one, open interesting possibilities, such as imaging of delicate biological materials in their natural state. The use of electrochemical mode allows for the modification...
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Application of magnetic nanoparticles for magnetic solid-phase extraction in preparing biological, environmental and food samples
PublicationThe need to obtain meaningful results as the basis for determining the content of trace amounts of analytes has become the driving force behind the development of modern analytical techniques, including sample-preparation techniques, such as solid-phase extraction (SPE). Recently, great interest was aroused in the use of magnetic nanoparticles (MNPs) in SPE. These materials exhibit high selectivity, and, in small amounts, can provide...
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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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Wykorzystanie kamery termowizyjnej nowej generacji do oceny wpływu sił ortodontycznych na dziąsło = The application of a new-generation thermal imaging camera for the assessment of hemodynamic changes in gingiva during orthodontic treatment
PublicationIntroduction. One ot the most interesting modern methods of assessing microcirculation is thermovisiual examination. Thermovision cameras are commonly used in general medicine. As the periodontium is one of the most vascularized tissues in the human body, the application of high-sensitivity thermovision cameras may allow tor noninvasive asses- sment and early detection ot pathological changes in the gingiva by giving a complete...
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The Concept of Accuracy Analysis of the Vertical Displacements Gained from the Hydrostatic Levelling Systems’ Measurements
PublicationAbstract: Nowadays, hydrostatic levelling is a widely used method for the vertical displacements’ determinations of objects such as bridges, viaducts, wharfs, tunnels, high buildings, historical buildings, special engineering objects (e.g., synchrotron), sports and entertainment halls. The measurements’ sensors implemented in the hydrostatic levelling systems (HLSs) consist of the reference sensor (RS) and sensors located on the...