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Search results for: FLAT BAND POTENTIAL
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Interactions of PDA tetramers with the Au surfaces
Open Research DataThis dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either...
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TiO2-zeta potential
Open Research DataData contain results from the measurements of zeta potential of TiO2 versus pH. Data are saved as original files and in the format of Excel file. measurements were perfomed in Zetasizer Nano ZS with using Multi-Purpose Titrator MPT-2.
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TiO2-potential zeta in water
Open Research DataData contain results from measurements of zeta potential for powdered TiO2 in a diluted aqueous solution. The measurements were performed in Zetasizer Nano ZS analyser.
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Potential energy curves of LiCs dimer
Open Research DataThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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Potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...
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Potential direction of changes in tax incentives
Open Research DataThe study conducted on a group of 259 entrepreneurs concerned exploring the potential direction of changes in the scope of the tax incentive system in Poland. The results of the study include answers to questions about the mechanisms of tax reliefs used so far, as well as the potentialn direction of changes in this respect.
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DES - polarity, pH and antioxidant potential
Open Research DataThis physicochemical properties of selected deep eutectic solvents (DES) were tested. Polarity is important for extraction efficiency. The values of pH can importantly affect growing of bacteria and yeasts strains. Total phenolic content, DPPH and FRAP methods were used for determination of antioxidant potential of the extract produced with DES.
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Quasirelativistic potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Surface-dependent biological potential of spherical silver nanoparticles
Open Research DataThe growing interest in silver nanoparticles (AgNPs) is largely driven by their significant antimicrobial potential. As carriers of reactive silver ions on a nanoscale, AgNPs are considered excellent candidates for specific antibacterial strategies. Numerous scientific studies have highlighted that AgNPs are broad-spectrum antimicrobials, with their...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states 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 gerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Open Research DataAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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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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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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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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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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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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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K04
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K05
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K03
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K01
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). Lubricant - DISTILLED WATER. Specim. set K07
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DISTILLED WATER. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). Lubricant - DISTILLED WATER. Specim. set K06
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DISTILLED WATER. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). Lubricant - PARAFFIN OIL. Specim. set K08
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: PARAFFIN OIL. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig:...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). Lubricant - DISTILLED WATER. Specim. set K02
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DISTILLED WATER. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). Lubricant - PARAFFIN OIL. Specim. set K09
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: PARAFFIN OIL. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig:...
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Optical microsc. images of wear marks on ball (JPG). Reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). Lubricant - DISTILLED WATER. Specim. set K06
Open Research DataOptical microscope images of wear zone on the 5mm diam. ceramic ball used in tests as the fixed specimen.Friction and wear tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DISTILLED WATER. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test...
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VIbration monitoring in reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K05
Open Research DataVIbration monitoring in reciprocating siding friction tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1 Tribometer.Running time: progressive increments of 10, 15, 30, 60, 180...
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VIbration monitoring in reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K03
Open Research DataVIbration monitoring in reciprocating siding friction tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1 Tribometer.Running time: progressive increments of 10, 15, 30, 60, 180...
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VIbration monitoring in reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K04
Open Research DataVIbration monitoring in reciprocating siding friction tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1 Tribometer.Running time: progressive increments of 10, 15, 30, 60, 180...
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VIbration monitoring in reciprocating siding friction tests. Ball-on-flat contact. Sintered alumina ceramics (98%). No lubrication (DRY). Specim. set K01
Open Research DataVIbration monitoring in reciprocating siding friction tests in ball-on-flat contact. Both specimens made of sintered alumina ceramics (98%) - self-mated contact.Linear reciprocating motion.Lubrication: DRY. Sliding velocity (peak): 0.1 m/s. Load (normal force): 5N. Test rig: TPZ-1 Tribometer.Running time: progressive increments of 10, 15, 30, 60, 180...
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_v_2
Open Research DataData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.