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Search results for: POTENTIAL OF MEAN FORCE
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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AFM (atomic force microscopy) images of borophene flakes obtained during ball milling at different operating parameters
Open Research DataThis dataset contains atomic force microscopy (AFM) images of representative borophene flakes obtained during ball milling. The operational parameters of the ball-milling process included rotation speed (250, 450, and 650 rpm), time of ball-milling (1, 3, 6, and 12 h), and the mass loading of starting bulk boron (1, 2, 3 g).
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Atomic force microscopy images of copper electrical contacts wear under the influence of friction
Open Research DataMeasurement of wear of copper electrical contacts under the influence of friction. Imaging in contact mode in the variant of scanning spreading resistance microscopy. Additionally, there are spectroscopic current-voltage curves showing local changes in electrical conductivity. NTEGRA Prima (NT-MDT) device. Probe NSG 01Pt.
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research DataThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Open Research DataAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
Open Research DataThis data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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API 5L X65 steel - CMOD-force record in -10°C, along rolling direction
Open Research DataSteel designated as API 5L X65 is often used for oil and gas transportation pipelines. It is caused due to its high ductility, weldability and good corrosion resistance. API 5L X65 is a low alloy steel with carbon content less than 0.3% (depends on delivery condition). Once installed, a pipeline remains in place for many years. Throughout its life,...
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API 5L X65 steel - CMOD-force record in -10°C, across rolling direction
Open Research DataSteel designated as API 5L X65 is often used for oil and gas transportation pipelines. It is caused due to its high ductility, weldability and good corrosion resistance. API 5L X65 is a low alloy steel with carbon content less than 0.3% (depends on delivery condition). Once installed, a pipeline remains in place for many years. Throughout its life,...
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EH36 steel for shipbuilding (plate thicnkness 50mm) - CMOD - force record, a0/W = 0.6
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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This dataset contains results of our investigation aiming in determination of antioxidant potential of the propolis extract produced in our laboratory.
Open Research DataThis dataset contains results of our investigation aiming in determination of antioxidant potential of the propolis extract produced in our laboratory. The propolis samples were delivered by Polish beekeepers. DPPH and FREAP methods were used. Moreover, total phenolic contents in the extracts were determined.
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EH36 steel for shipbuilding (plate thicnkness 40 mm) - CMOD - force record, a0/W = 0.5
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 40 mm) - CMOD - force record, a0/W = 0.6
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 30 mm) - CMOD - force record, a0/W = 0.6
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 60 mm) - CMOD - force record, a0/W = 0.6
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 50 mm) - CMOD - force record, a0/W = 0.5
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 30 mm) - CMOD - force record, a0/W = 0.5
Open Research DataThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research DataThis dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
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Galvanostatic cycling with potential limitation (GCPL) of WS2/userGOx (composites of tungsten disulfide and ultrafast self-expanded and reduced graphene oxide) and ex-WS2 (exfoliated tungsten disulfide)
Open Research DataThese data contain results of galvanostatic cycling with potential limitation (GCPL) of WS2/userGOx (composites of tungsten disulfide and ultrafast self-expanded and reduced graphene oxide) and ex-WS2 (exfoliated tungsten disulfide). The data were collected for samples obtained from three ex-WS2:GO dispersions - with 1:1, 1:2, and 2:1 weight ratios.
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Potential diagnostic utility of recombinant Toxoplasma gondii proteins for detecting anti-Toxoplasma gondii IgG antibodies in horses serum samples
Open Research DataToxoplasmosis is caused by an intracellular protozoan, Toxoplasma gondii, and is a parasitic disease that occurs in all warm-blooded animals, including humans. Toxoplasmosis is one of the most common parasitic diseases of animals and results in reproductive losses. Diagnosis of toxoplasmosis is currently based on serological assays using native antigens...
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Potential diagnostic utility of recombinant Toxoplasma gondii proteins for detecting anti-Toxoplasma gondii IgG antibodies in goat serum samples
Open Research DataToxoplasmosis is caused by an intracellular protozoan, Toxoplasma gondii, and is a parasitic disease that occurs in all warm-blooded animals, including humans. Toxoplasmosis is one of the most common parasitic diseases of animals and results in reproductive losses. Diagnosis of toxoplasmosis is currently based on serological assays using native antigens...
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Potential diagnostic utility of recombinant Toxoplasma gondii proteins for detecting anti-Toxoplasma gondii IgG antibodies in feline serum samples
Open Research DataToxoplasmosis is caused by an intracellular protozoan, Toxoplasma gondii, and is a parasitic disease that occurs in all warm-blooded animals, including humans. Toxoplasmosis is one of the most common parasitic diseases of animals and results in reproductive losses. Diagnosis of toxoplasmosis is currently based on serological assays using native antigens...
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API 5L X65 steel - fracture documentation of CMOD-force test in -10°C, along rolling direction
Open Research DataSteel designated as API 5L X65 is often used for oil and gas transportation pipelines. It is caused due to its high ductility, weldability and good corrosion resistance. API 5L X65 is a low alloy steel with carbon content less than 0.3% (depends on delivery condition). Once installed, a pipeline remains in place for many years. Throughout its life,...
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API 5L X65 steel - fracture documentation of CMOD-force test in -10°C, across rolling direction
Open Research DataSteel designated as API 5L X65 is often used for oil and gas transportation pipelines. It is caused due to its high ductility, weldability and good corrosion resistance. API 5L X65 is a low alloy steel with carbon content less than 0.3% (depends on delivery condition). Once installed, a pipeline remains in place for many years. Throughout its life,...
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The absorption and fluorescence spectra of C-1305 derivatives (IKE1-IKE8), potential antifungal agents
Open Research DataOptical measurements of C-1305 derivatives (IKE1-IKE8). The absorption spectra were recorded at 300 - 800 nm for solutions with 16 μg / mL derivative concentration. The fluorescence emission spectra were determined at 420-800 nm with the excitation wavelengths 360 or 415 nm for solutions with 1 μg / mL derivative concentration. All measurements were...
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The absorption and fluorescence spectra of novel bisacridines (IKE15-19, IKE21) and IE10, potential antifungal agents
Open Research DataOptical measurements of novel bisacridines (IKE15-19, IKE21) and IE10 were conducted. The absorption spectra were recorded from 300 to 800 nm. The fluorescence emission spectra were determined with excitation and emission wavelengths described in the file. All measurements were recorded using a multiplate reader, Tecan Spark 10M.
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Hydrological predictors used for vegetation modelling in the lower Biebrza valley 1900-2099
Open Research DataThis data set contains hydrological predictors used for vegetation modelling in the lower Biebrza valley, NE Poland.The predictors were obtained from simulations using integrated hydrological model - HydroGeoSphere, with the Hydraulic Mixing-Cell method.Forcing data for the model were Twentieth Century Reanalysis (20CR) data for the period 1900-2015...
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Amplitude-distance spectroscopy in semi-contact mode
Open Research DataSince it was invented by Binnig et al. in 1986, atomic force microscopy (AFM) plays a key role in science and technology at the nanoscale. AFM is a microscopic technique that visualizes the surface topography using the attractive and repulsive forces of interaction between several atoms (in theory) of a blade attached to the end of the probe lever and...
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The lognormal model of the multipath fading channel
Open Research DataThe dataset contains the results of simulations that are part of the research on modelling the multipath fading in the communication channel. The lognormal fading envelope is generated using the Monte-Carlo simulation (MCS) in the LabVIEW programming environment.
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Parameters and statistics of models made for selected companies of the Warsaw Stock Exchange
Open Research DataFor the WIG, WIG20 and mWIG40 indices, no day, week or month statistically differs from the average level of the index, which indicates no anomalies. The situation is different only for the index of small companies. In the case of sWIG80, the mean values on Friday, week 5 and 6, and during January, February and June were statistically different at the...
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The exemplary Kelvin probe microscopy studies of sensitized austenitic stainless steels
Open Research DataThe dataset summarizes the results of imaging the surface potential distribution using the Kelvin probe scanning technique. Due to the fact that the potential measured in this way is proportional to the electrochemical potential of metals or intermetallic phases, it is possible to assess the nobility differences of various alloy components. In the case...
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SiC coating in ring-on-ring sliding with saline solution (0.9%) lubrication 5MPa, 0.1m/s specimn. #B37/#A35
Open Research DataWear tests in sliding friction of SiC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, SiC over SiC . Mean contact stress: 5MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9%). Tribometer: PT-3. Overall test time till coating penetration 3 min.Secimen...
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TiC coating in ring-on-ring sliding with saline solution (0.9%) lubrication 5MPa, 0.1m/s specimn. #A39/#B41
Open Research DataWear tests in sliding friction of TiC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, TiC over TiC . Mean contact stress: 5MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9%). Tribometer: PT-3. Overall test time till coating penetration 3 min.Secimen...
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SiC coating in ring-on-ring sliding with saline solution (0.9%) lubrication 5MPa, 0.1m/s specimn. #A35/#B37
Open Research DataWear tests in sliding friction of SiC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, SiC over SiC . Mean contact stress: 5MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9%). Tribometer: PT-3. Overall test time till coating penetration 3 min.Secimen...
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Mechanical properties of single V2O5 nanocrystal - nanoindentation measurement in control of the max-load
Open Research DataThe DataSet contains the nanoindentation curves (indentation force Fn vs penetrationPd) for a single V2O5 nanocrystal supported on a substrate. The measurements were performed in control of the maximum load of Berkovich indenter force from 2 to 50 mN.
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The AFM micrographs of isotropic etching silicon substrates (111)
Open Research DataThe DataSet contains the atomic force microscope images of isotropic etching silicon substrates (111). The silicon wafers were etched in a mixture of nitric acid, hydrofluoric acid, and acetic acid in the ratio of 40:1:15. The soaking time for the substrates was from 20 to 90 seconds
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The AFM micrographs of V2O5 single crystals
Open Research DataThe DataSet contains the atomic force microscope images of the surface of V2O5 single crystals. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The As-prepared films were deposited on a quartz glass substrate and were annealing at 600°C under synthetic air.
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TiN coating in ring-on-ring sliding with saline solution (0.9%) lubrication 5MPa, 0.1m/s specimn. #B48/#A45
Open Research DataWear tests in sliding friction of TiN coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, TiN over TiN . Mean contact stress: 5MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9%). Tribometer: PT-3. Overall test time till coating penetration 12 min....
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TiC coating in ring-on-ring sliding with saline solution (0.9%) lubrication 5MPa, 0.1m/s specimn. #B41/#A39
Open Research DataWear tests in sliding friction of TiC coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, TiC over TiC . Mean contact stress: 5MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: SALINE SOLUTION (0.9%). Tribometer: PT-3. Overall test time till coating penetration 9 min....
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CrN coating in ring-on-ring sliding with distlled water lubrication 5MPa, 0.1m/s specimn. #A23/#B22
Open Research DataWear tests in sliding friction of CrN coating on 1.4021 (EN 10088-1) heat treated stainless steel. Ring - on - ring contact in unidirectional sliding, CrN over CrN . Mean contact stress: 5MPa. Sliding velocity: 0,1 m/s. Mean friction radius: 9.5mm. Lubricant: DISTILLED WATER. Tribometer: PT-3. Overall test time till coating penetration 12 min. The...