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Kinetic studies of complexation reaction of polyoxaalkyl phosphates with Fe(III) in ethanol
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Kinetic and equilibrium studies of the reaction of 2,4-dinitrophenyl-2,4,6-trinitrophenylmethane with cryptands in acetonitrile
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Kinetic and equilibrium studies of the proton and deuteron transfer reaction between bis(2,4-dinitrophenyl)methane and strong nitrogen bases in acetonitrile
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Reaction of aniline with ammonium persulphate and concentrated hydrochloric acid: Experimental and DFT studies
PublikacjaIn this paper, the reaction of aniline with ammonium persulphate and concentrated HCl was studied. As a result of our experimental studies, 2,4,6-trichlorophenylamine was identified as the main product. This shows that a high concentration of HCl does not favour oxidative polymerisation of phenylamine, even though the ammonium persulphate/HCl system is widely used in polyaniline synthesis. On the basis of the experimental data...
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Kinetics of nitrogen removal processes in constructed wetlands
PublikacjaThe aim of this paper is to present a state-of-the-art review of the kinetics of nitrogen removal in constructed wetlands. Biological processes of nitrogen removal from wastewater can be described using equations and kinetic models. Hence, these kinetic models which have been developed and evaluated allow for predicting the removal of nitrogen in treatment wetlands. One of the most important, first order removal model, which is...
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A hierarchical observer for a non-linear uncertain CSTR model of biochemical processes
PublikacjaThe problem of estimation of unmeasured state variables and unknown reaction kinetic functions for selected biochemical processes modelled as a continuous stirred tank reactor is addressed in this paper. In particular, a new hierarchical (sequential) state observer is derived to generate stable and robust estimates of the state variables and kinetic functions. The developed hierarchical observer uses an adjusted asymptotic observer...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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In-Out Surface Modification of Halloysite Nanotubes (HNTs) for Excellent Cure of Epoxy: Chemistry and Kinetics Modeling
PublikacjaIn-out surface modification of halloysite nanotubes (HNTs) has been successfully performed by taking advantage of 8-hydroxyquinolines in the lumen of HNTs and precisely synthesized aniline oligomers (AO) of different lengths (tri- and pentamer) anchored on the external surface of the HNTs. Several analyses, including FTIR, H-NMR, TGA, UV-visible spectroscopy, and SEM, were used to establish the nature of the HNTs’ surface engineering....
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublikacjaGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Stone cutting industry waste-supported zinc oxide nanostructures for ultrasonic assisted decomposition of an anti-inflammatory non-steroidal pharmaceutical compound
PublikacjaPowdered stone waste (PSW) obtained from a stone cutting industrial unit was applied as support for the immobilization of nano-sized ZnO to be utilized as an effective catalyst for the catalytic conversion of acetaminophen (ACE) under ultrasonication. The incorporation of ZnO nanostructures into PSW structure enhanced the specific surface area and pore volume of the as-prepared nanocompound. The change in the value of zero point...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Isothermal Vulcanization and Non-Isothermal Degradation Kinetics of XNBR/Epoxy/XNBR-g-Halloysite Nanotubes (HNT) Nanocomposites
PublikacjaThe effect of several concentrations of carboxylated nitrile butadiene rubber (XNBR) functionalized halloysite nanotubes (XHNTs) on the vulcanization and degradation kinetics of XNBR/epoxy compounds were evaluated using experimental and theoretical methods. The isothermal vulcanization kinetics were studied at various temperatures by rheometry and differential scanning calorimetry (DSC). The results obtained indicated that the...
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Modification of structured bio‑carbon derived from spongin-based scaffolds with nickel compounds to produce a functional catalyst for reduction and oxidation reactions: Potential for use in environmental protection
PublikacjaThree different 3D fibrous-like NiO/Ni(OH)2/Ni‑carbonized spongin-based materials were prepared via a simple sorption–reduction method. Depending on the support used, the catalysts were composed of carbon, nickel oxide, nickel hydroxide and zero-valent nickel, with the surface content of the nickel-containing phase in the range 15.2–26.0 wt%. Catalytic studies showed promising activity in the oxidation of phenolic compounds in water...
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Desulfurization of raw naphtha cuts using hybrid systems based on acoustic cavitation and advanced oxidation processes (AOPs)
PublikacjaA combination of dual-frequency acoustic cavitation (acoustic cavitation) and UV assisted advanced oxidation processes (AOPs) reaction system was developed for desulfurization of raw naphtha used to produce aviation fuels. Various types of oxidants in hybrid systems including hydrogen peroxide, acetic acid, acetone, air and ozone were compared. At optimum oxidant to sulfur compounds molar ratio (rox) of 5.0, the hybrid process...
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In-Reactor Polypropylene Functionalization─The Influence of Catalyst Structures and Reaction Conditions on the Catalytic Performance
PublikacjaTo unravel the relationship between silylene-bridged metallocene catalyst structures and polymerization conditions and their effect on the performance in in-reactor functionalization of polypropylene, the behaviors of rac-Me2Si(2-Me-4-Ph-Ind)2ZrCl2/MMAO, rac-Me2Si(Ind)2ZrCl2, rac-Me2Si(2-Me-4-Ph-Ind)2HfCl2, and rac-Me2Si(Ind)2HfCl2 in propylene/aluminum alkyl-passivated 10-undecen-1-ol copolymerization were compared. Kinetic analysis...
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
PublikacjaABSTRACT Laser illuminated gold nanoparticles (AuNPs) efficiently absorb light and heat up the surrounding medium, leading to versatile applications ranging from plasmonic catalysis to cancer photothermal therapy. Therefore, an in-depth understanding of the thermal, optical, and electron induced reaction pathways is required. Here, the electrophilic DNA nucleobase analog 5-Bromouracil (BrU) has been used as a model compound to...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Sonocatalytic degradation of Bisphenol A from aquatic matrices over Pd/CeO2 nanoparticles: Kinetics study, transformation products, and toxicity
PublikacjaIn this work, different ratios of palladium – cerium oxide (Pd/CeO2) catalyst were synthesized and characterized, while their sonocatalytic activity was evaluated for the degradation of the xenobiotic Bisphenol A (BPA) from aqueous solutions. Sonocatalytic activity expressed as BPA decomposition exhibited a volcano-type behavior in relation to the Pd loading, and the 0.25Pd/CeO2 catalyst characterized by the maximum Pd dispersion...
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublikacjaWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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Application of analytical methods for the determination of bioactive compounds in some berries
PublikacjaFluorometry, ESI-MS, FTIR, and radical scavenging assays were used for characterization of bioactive compounds and the levels of their antioxidant activities. Polyphenols, flavonoids, anthocyanins, and ascorbic acid and the level of antioxidant activity of water extracts of “Murtilla-like” [Myrteola nummularia (Poiret) Berg.], and other widely consumed berries were determined and compared. The contents of bioactive compounds and...
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Thermogravimetric analysis/ pyrolysis of used tyres and waste rubber
PublikacjaThe process of pyrolysis is investigated in this paper. The pyrolysis results of two samples: waste tyres and rubber at different heating rates (10, 20, 50 K/min), were compared. In other experiments the degradation of two pyrolysis products, char and oil was examined. The kinetic study using the thermogravimetry equipment (TG) was done, which allowed determination of the kinetic mechanism of the process. The elemental analysis...
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Effect of irradiation intensity and initial pollutant concentration on gas phase photocatalytic activity of TiO2 nanotube arrays
PublikacjaWell-organized TiO2 nanotube arrays were fabricated via one-step anodization process. The as-prepared TiO2 nanotubes were characterized by X-ray powder diffractometry (XRD), X-ray photoelectron spectroscopy (XPS), diffuse reflectance spectroscopy (DRS) and scanning electron microscopy (SEM). Photocatalytic activity of obtained photocatalyst was studied in reaction of toluene degradation in the gas phase using low powered and low...
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Robust asymptotic super twisting sliding mode observer for non-linear uncertain biochemical systems
PublikacjaThe problem of state estimation (reconstruction of the state vector) for a given class of biochemical systems under uncertain system dynamics has been addressed in this paper. In detail, the bioreactor at a water resource recovery facility represents the considered biochemical systems. The biochemical processes taking place in the bioreactor have been modelled using an activated sludge model. Based on this model, an appropriate...
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The possibility of use by-products for synthesis of emulsifiers
PublikacjaIn the last years the interest in use of materials originated from natural sources, e.g. vegetables to produce attractive products still grows. According to that, also the synthesis of these products should be adequate to the green chemistry requirements. The typical example observed in recent years focuses on utlization of bioglycerol - the by - product of global biodiesel manufacturing. The still growing production of biodiesel...
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Degradation of tetracycline antibiotic utilizing light driven-activated oxone in the presence of g-C3N4/ZnFe LDH binary heterojunction nanocomposite
PublikacjaIn the present study, a binary heterojunction nanocomposite composed of graphitic carbon nitride (g-C3N4) and Zn/Fe-contained layered double hydroxide (ZnFe LDH) was employed as heterogeneous catalyst for the decomposition of tetracycline (TC) antibiotic utilizing Oxone and UV light irradiation. The sole use of g-C3N4/ZnFe LDH as adsorbent led to the negligible elimination of TC. In addition, the sole use of Oxone or UV (photolysis)...
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Bulk-Surface Modification of Nanoparticles for Developing Highly-Crosslinked Polymer Nanocomposites
PublikacjaSurface modification of nanoparticles with functional molecules has become a routine method to compensate for diffusion-controlled crosslinking of thermoset polymer composites at late stages of crosslinking, while bulk modification has not carefully been discussed. In this work, a highly-crosslinked model polymer nanocomposite based on epoxy and surface-bulk functionalized magnetic nanoparticles (MNPs) was developed. MNPs were...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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On Surface Kinetic Constitutive Relations
PublikacjaIn the framework of the strain gradient surface elasticity we discuss a consistent form of surface kinetic energy. This kinetic constitutive equation completes the statement of initial–boundary value problems. The proposed surface kinetic energy density is the most general function consistent with the constitutive relations in bulk. As the surface strain energy depends on the surface deformation gradient and its gradient, the kinetic...
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Cloning and characterization of a novel cold-active glycoside hydrolase family 1 enzyme with beta-glucosidase, beta-fucosidase and beta-galactosidase activities.
PublikacjaBackground: Cold-active enzymes, sourced from cold-adapted organisms, are characterized by high catalytic efficiencies at low temperatures compared with their mesophilic counterparts, which have poor activity. This property makes them advantageous for biotechnology applications as it: (i) saves energy costs, (ii) shortens the times for processes operated at low temperatures, (iii) protects thermosensitive substrates or products...
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ON DYNAMICS OF ELASTIC NETWORKS WITH RIGID JUNCTIONS WITHIN NONLINEAR MICRO-POLAR ELASTICITY
PublikacjaWithin the nonlinear micropolar elasticity we discuss effective dynamic (kinetic) properties of elastic networks with rigid joints. The model of a hyperelastic micropolar continuum is based on two constitutive relations, i.e., static and kinetic ones. They introduce a strain energy density and a kinetic energy density, respectively. Here we consider a three-dimensional elastic network made of three families of elastic fibers connected...
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Ball on disk test AL(rf.)-Al2O3-r25
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 25 mm. Disk material: Al6061 not treated (reference).
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Ball on disk test AL(rf.)-Al2O3-r15
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 15 mm. Disk material: Al6061 not treated (reference).
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Ball on disk test AT4_11-Al2O3-r25
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 25 mm. Disk material: Al6061 TiN powder injected (AT4_11).
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Ball on disk test AT3_21-Al2O3-r25
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 25 mm. Disk material: Al6061 TiN powder injected (AT3_21).
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Ball on disk test AW4_1-Al2O3-r15
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 15 mm. Disk material: Al6061 WC powder injected (AW4_1).
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Ball on disk test AT4_4-Al2O3-r15
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 15 mm. Disk material: Al6061 TiN powder injected (AT4_4).
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Ball on disk test AW4_11-Al2O3-r25
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 25 mm. Disk material: Al6061 WC powder injected (AW4_11).
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Ball on disk test AT4_1-Al2O3-r15
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 15 mm. Disk material: Al6061 TiN powder injected (AT4_1).
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Ball on disk test AT4_41-Al2O3-r25
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 25 mm. Disk material: Al6061 TiN powder injected (AT4_41).
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Ball on disk test AT3_2-Al2O3-r15
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 15 mm. Disk material: Al6061 TiN powder injected (AT3_2).
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Ball on disk test AW4_4-Al2O3-r15
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 15 mm. Disk material: Al6061 WC powder injected (AW4_4).
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Ball on disk test AW4_41-Al2O3-r25
Dane BadawczeHard particle reinforced Al6061 alloy testing. Laser remelting and kinetic injection of particulate material. Ball on disc tribological test. Ball material: Al2O3. Ball diameter: 5 mm. Sliding path radius: 25 mm. Disk material: Al6061 WC powder injected (AW4_41).
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Cathodic Activation of Titania-Fly Ash Cenospheres for Efficient Electrochemical Hydrogen Production: A Proposed Solution to Treat Fly Ash Waste
PublikacjaFly ash (FA) is a waste product generated in huge amounts by coal-fired electric and steam-generating plants. As a result, the use of FA alone or in conjunction with other materials is an intriguing study topic worth exploring. Herein, we used FA waste in conjunction with titanium oxide (TiO2) to create (FA-TiO2) nanocomposites. For the first time, a cathodic polarization pre-treatment regime was applied to such nanocomposites...
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A design framework and a digital toolset supporting the early-stage explorations of responsive kinetic building skin concepts
PublikacjaIn this paper we present the first phase of our research on the development of a framework for early-stage responsive kinetic building skin design. The aims of this study were: to formulate a methodological and instrumental basis for the construction of the framework, to conduct an initial pre-assessment of its features, and finally to provide the first example of how the framework could be applied in practice. Importantly, at...
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Numerical simulation of cold flow and combustion in a swirl stabilized combustor
PublikacjaA numerical simulation model was developed to investigate the cold flow and combustion using Ansys FLUENT 2021R1. The governing equations were solved using the pressure-based method, and pressure–velocity coupling was performed using the SIMPLE method. To model the turbulent process, the RSM model was used. Non-premixed model is chosen to solve the chemical kinetics between fuel and oxigen. Radiation heat transfer was calculated...
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Cyclic voltammetry curves for FTO/PANI:WO3 nanocomposite
Dane BadawczeThis dataset contains the results of kinetic electrochemical studies, carried out with cyclic voltammetry (CV) of FTO/PANI:WO3 nanocomposite at various scan rates: 10, 20, 50, 75, 100 and 200 mV/s. The electrolyte was 1M H2SO4 solution. The measurements were performed in a three electrode setup, and with Ag|AgCl|3M KCl as the reference electrode and...
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On Kinetic Nature of Hysteresis Phenomena in Stress-Induced Phase Transformations
PublikacjaA simplest model is developed which demonstrates that hysteresis phenomena in stress-induced phase transformations may have a kinetic nature and follow from the discrepancy between strain rate and characteristic rate of the new phase growth.
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Pigment production and secretion by psychrotolerant yeast-like fungi at 25 °C for 2 days
Dane BadawczeThree strains, named Red, Pink and Black, were grown in five different media with the following compositions: 1% peptone K, 2% glucose; 2% peptone K, 2% glucose; 1% yeast extract, 2% glucose; 1% peptone K, 1% yeast extract, 2% glucose; 1% peptone K, 2% yeast extract, 2% glucose (YPD) for 2 days at 25°C with shaking 180 rpm. The cultures were then centrifuged...
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Pigment production and secretion by psychrotolerant yeast-like fungi at 15 °C for 4 days
Dane BadawczeThree strains, named Red, Pink and Black, were grown in five different media with the following compositions: 1% peptone K, 2% glucose; 2% peptone K, 2% glucose; 1% yeast extract, 2% glucose; 1% peptone K, 1% yeast extract, 2% glucose; 1% peptone K, 2% yeast extract, 2% glucose (YPD) for 4 days at 15°C with shaking 180 rpm. The cultures were then centrifuged...
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Pigment production and secretion by psychrotolerant yeast-like fungi at 20 °C for 2 days
Dane BadawczeThree strains, named Red, Pink and Black, were grown in five different media with the following compositions: 1% peptone K, 2% glucose; 2% peptone K, 2% glucose; 1% yeast extract, 2% glucose; 1% peptone K, 1% yeast extract, 2% glucose; 1% peptone K, 2% yeast extract, 2% glucose (YPD) for 2 days at 20°C with shaking 180 rpm. The cultures were then centrifuged...