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Keywords = free-fall atomizer

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22 pages, 8471 KB  
Article
Metal Powder Production by Atomization of Free-Falling Melt Streams Using Pulsed Gaseous Shock and Detonation Waves
by Sergey M. Frolov, Vladislav S. Ivanov, Viktor S. Aksenov, Igor O. Shamshin, Fedor S. Frolov, Alan E. Zangiev, Tatiana I. Eyvazova, Vera Ya. Popkova, Maksim V. Grishin, Andrey K. Gatin and Tatiana V. Dudareva
J. Manuf. Mater. Process. 2025, 9(1), 20; https://doi.org/10.3390/jmmp9010020 - 10 Jan 2025
Cited by 1 | Viewed by 3292
Abstract
A new method of producing metal powders for additive manufacturing by the atomization of free-falling melt streams using pulsed cross-flow gaseous shock or detonation waves is proposed. The method allows the control of shock/detonation wave intensity (from Mach number 4 to about 7), [...] Read more.
A new method of producing metal powders for additive manufacturing by the atomization of free-falling melt streams using pulsed cross-flow gaseous shock or detonation waves is proposed. The method allows the control of shock/detonation wave intensity (from Mach number 4 to about 7), as well as the composition and temperature of the detonation products by choosing proper fuels and oxidizers. The method is implemented in laboratory and industrial setups and preliminarily tested for melts of three materials, namely zinc, aluminum alloy AlMg5, and stainless steel AISI 304, possessing significantly different properties in terms of density, surface tension, and viscosity. Pulsed shock and detonation waves used for the atomization of free-falling melt streams are generated by the pulsed detonation gun (PDG) operating on the stoichiometric mixture of liquid hydrocarbon fuel and gaseous oxygen. The analysis of solidified particles and particle size distribution in the powder is studied by sifting on sieves, optical microscopy, laser diffraction wet dispersion method (WDM), and atomic force microscopy (AFM). The operation process is visualized by a video camera. The minimal size of the powders obtained by the method is shown to be as low as 0.1 to 1 μm, while the maximum size of particles exceeds 400–800 μm. The latter is explained by the deficit of energy in the shock-induced cross-flow for the complete atomization of the melt stream, in particular dense and thick (8 mm) streams of the stainless-steel melt. The mass share of particles with a fraction of 0–10 μm can be at least 20%. The shape of the particles of the finest fractions (0–30 and 30–70 μm) is close to spherical (zinc, aluminum) or perfectly spherical (stainless steel). The shape of particles of coarser fractions (70–140 μm and larger) is more irregular. Zinc and aluminum powders contain agglomerates in the form of particles with fine satellites. The content of agglomerates in stainless-steel powders is very low. In general, the preliminary experiments show that the proposed method for the production of finely dispersed metal powders demonstrates potential in terms of powder characteristics. Full article
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18 pages, 16102 KB  
Article
Atomization of Borosilicate Glass Melts for the Fabrication of Hollow Glass Microspheres
by Tobias Helling, Florian Reischl, Andreas Rosin, Thorsten Gerdes and Walter Krenkel
Processes 2023, 11(9), 2559; https://doi.org/10.3390/pr11092559 - 26 Aug 2023
Cited by 3 | Viewed by 2892
Abstract
Direct atomization of a free-flowing glass melt was carried out using a high-speed flame with the aim of producing tiny, self-expanding glass melt droplets to form hollow glass microspheres. Atomization experiments were carried out using a specially adapted free-fall atomizer in combination with [...] Read more.
Direct atomization of a free-flowing glass melt was carried out using a high-speed flame with the aim of producing tiny, self-expanding glass melt droplets to form hollow glass microspheres. Atomization experiments were carried out using a specially adapted free-fall atomizer in combination with a high-power gas burner to achieve sufficient temperatures to atomize the melt droplets and to directly expand them into hollow glass spheres. In addition, numerical simulations were carried out to investigate non-measurable parameters such as hot gas velocities and temperatures in the flame region by the finite volume-based software Star CCM+® (v. 2022.1.1), using the Reynolds-Averaged Navier–Stokes (RANS) turbulence and the segregated flow model. To calculate the combustion process, the laminar flamelet method was used. The experiments and simulations indicated that a maximum gas velocity of about 170 m/s was achieved at the point of atomization in the flame. The particle size distribution of the atomized glass droplets, either solid or hollow, ranged from 2 µm to 4 mm. Mean particle sizes in the range of 370 µm to 650 µm were highly dependent on process parameters such as gas velocity. They were in good agreement with theoretically calculated median diameters. The formation of hollow glass microspheres with the proposed concept could be demonstrated. However, only a small fraction of hollow glass spheres was found to be formed. These hollow spheres had diameters up to 50 µm and, as expected, a thin wall thickness. Full article
(This article belongs to the Section Particle Processes)
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19 pages, 2579 KB  
Article
Spaceborne Atom-Interferometry Gravity Gradiometry Design towards Future Satellite Gradiometric Missions
by Zhu Zhu, He Liao, Haibo Tu, Xiaochun Duan and Yanbin Zhao
Aerospace 2022, 9(5), 253; https://doi.org/10.3390/aerospace9050253 - 6 May 2022
Cited by 7 | Viewed by 4705
Abstract
Atom-interferometry gravity gradiometry has been developed as a promising technique for future gravity gradiometric missions after GOCE due to its greater sensitivity in micro-gravity environments and constant performance over the measurement bandwidth. In this paper, a feasible method of spaceborne atom-interferometry gravity gradiometry [...] Read more.
Atom-interferometry gravity gradiometry has been developed as a promising technique for future gravity gradiometric missions after GOCE due to its greater sensitivity in micro-gravity environments and constant performance over the measurement bandwidth. In this paper, a feasible method of spaceborne atom-interferometry gravity gradiometry is proposed by utilizing the free-fall condition of the cold atoms in space. Compared with GOCE, which shows an in-orbit noise performance of 10~20 mE/Hz1/2, the scheme described in this paper would achieve a high sensitivity of 1.9 mE/Hz1/2 for gravity gradients measurement by reducing the orbital altitude and optimizing the interrogation time for atom interferometry. The results show that the proposed scheme could significantly augment the spectral content of the gravity field in the degree and order of 280~316 and resolve the global gravity field with an improved accuracy of 0.2 cm@100 km and 0.85 cm@80 km in terms of geoid height, and 0.06 mGal@100 km and 0.3 mGal@80 km in terms of gravity anomaly after 1270 days of data collection. Full article
(This article belongs to the Special Issue Recent Advances in Spacecraft Dynamics and Control)
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22 pages, 5361 KB  
Review
How the Big Bang Ends Up Inside a Black Hole
by Enrique Gaztanaga
Universe 2022, 8(5), 257; https://doi.org/10.3390/universe8050257 - 21 Apr 2022
Cited by 19 | Viewed by 7107
Abstract
The standard model of cosmology assumes that our Universe began 14 Gyrs (billion years) ago from a singular Big Bang creation. This can explain a vast range of different astrophysical data from a handful of free cosmological parameters. However, we have no direct [...] Read more.
The standard model of cosmology assumes that our Universe began 14 Gyrs (billion years) ago from a singular Big Bang creation. This can explain a vast range of different astrophysical data from a handful of free cosmological parameters. However, we have no direct evidence or fundamental understanding of some key assumptions: Inflation, Dark Matter and Dark Energy. Here we review the idea that cosmic expansion originates instead from gravitational collapse and bounce. The collapse generates a Black Hole (BH) of mass M5×1022M that formed 25 Gyrs ago. As there is no pressure support, the cold collapse can continue inside in free fall until it reaches atomic nuclear saturation (GeV), when is halted by Quantum Mechanics, as two particles cannot occupy the same quantum state. The collapse then bounces like a core-collapse supernovae, producing the Big Bang expansion. Cosmic acceleration results from the BH event horizon. During collapse, perturbations exit the horizon to re-enter during expansion, giving rise to the observed universe without the need for Inflation or Dark Energy. Using Ockham’s razor, this makes the BH Universe (BHU) model more compelling than the standard singular Big Bang creation. Full article
(This article belongs to the Special Issue Alternative Gravities and Fundamental Cosmology)
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14 pages, 4894 KB  
Article
Tuning Bandgaps of Mixed Halide and Oxide Perovskites CsSnX3 (X=Cl, I), and SrBO3 (B=Rh, Ti)
by Hongzhe Wen and Xuan Luo
Appl. Sci. 2021, 11(15), 6862; https://doi.org/10.3390/app11156862 - 26 Jul 2021
Cited by 12 | Viewed by 3541
Abstract
Perovskites have recently attracted interest in the field of solar energy due to their excellent photovoltaic properties. We herein present a new approach to the composition of lead free perovskites via mixing of halide and oxide perovskites that share the cubic ABX3 [...] Read more.
Perovskites have recently attracted interest in the field of solar energy due to their excellent photovoltaic properties. We herein present a new approach to the composition of lead free perovskites via mixing of halide and oxide perovskites that share the cubic ABX3 structure. Using first-principles calculations through Density Functional Theory, we systematically investigated the atomic and electronic structures of mixed perovskite compounds composed of four cubic ABX3 perovskites. Our result shows that the B and X atoms play important roles in their band structure. On the other hand, their valence bands contributed by O-2p, Rh-4p, and Ti-3p orbitals, and their electronic properties were determined by Rh-O and Ti-O bonds. With new understandings of the electronic properties of cubic halide or oxide perovskites, we lastly combined the cubic perovskites in various configurations to improve stability and tune the bandgap to values desirable for photovoltaic cell applications. Our investigations suggest that the mixed perovskite compound Cs2Sn2Cl3I3Sr2TiRhO6 produced a bandgap of 1.2 eV, which falls into the ideal range of 1.0 to 1.7 eV, indicating high photo-conversion efficiency and showing promise towards solar energy applications. Full article
(This article belongs to the Special Issue Characterization, Synthesis and Applications of 1D and 2D Materials)
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19 pages, 4716 KB  
Article
Detailed Inspection of γ-ray, Fast and Thermal Neutrons Shielding Competence of Calcium Oxide or Strontium Oxide Comprising Bismuth Borate Glasses
by Gandham Lakshminarayana, Youssef Elmahroug, Ashok Kumar, Huseyin Ozan Tekin, Najeh Rekik, Mengge Dong, Dong-Eun Lee, Jonghun Yoon and Taejoon Park
Materials 2021, 14(9), 2265; https://doi.org/10.3390/ma14092265 - 27 Apr 2021
Cited by 48 | Viewed by 3502
Abstract
For both the B2O3-Bi2O3-CaO and B2O3-Bi2O3-SrO glass systems, γ-ray and neutron attenuation qualities were evaluated. Utilizing the Phy-X/PSD program, within the 0.015–15 MeV energy range, linear [...] Read more.
For both the B2O3-Bi2O3-CaO and B2O3-Bi2O3-SrO glass systems, γ-ray and neutron attenuation qualities were evaluated. Utilizing the Phy-X/PSD program, within the 0.015–15 MeV energy range, linear attenuation coefficients (µ) and mass attenuation coefficients (μ/ρ) were calculated, and the attained μ/ρ quantities match well with respective simulation results computed by MCNPX, Geant4, and Penelope codes. Instead of B2O3/CaO or B2O3/SrO, the Bi2O3 addition causes improved γ-ray shielding competence, i.e., rise in effective atomic number (Zeff) and a fall in half-value layer (HVL), tenth-value layer (TVL), and mean free path (MFP). Exposure buildup factors (EBFs) and energy absorption buildup factors (EABFs) were derived using a geometric progression (G–P) fitting approach at 1–40 mfp penetration depths (PDs), within the 0.015–15 MeV range. Computed radiation protection efficiency (RPE) values confirm their excellent capacity for lower energy photons shielding. Comparably greater density (7.59 g/cm3), larger μ, μ/ρ, Zeff, equivalent atomic number (Zeq), and RPE, with the lowest HVL, TVL, MFP, EBFs, and EABFs derived for 30B2O3-60Bi2O3-10SrO (mol%) glass suggest it as an excellent γ-ray attenuator. Additionally, 30B2O3-60Bi2O3-10SrO (mol%) glass holds a commensurably bigger macroscopic removal cross-section for fast neutrons (ΣR) (=0.1199 cm−1), obtained by applying Phy-X/PSD for fast neutrons shielding, owing to the presence of larger wt% of ‘Bi’ (80.6813 wt%) and moderate ‘B’ (2.0869 wt%) elements in it. 70B2O3-5Bi2O3-25CaO (mol%) sample (B: 17.5887 wt%, Bi: 24.2855 wt%, Ca: 11.6436 wt%, and O: 46.4821 wt%) shows high potentiality for thermal or slow neutrons and intermediate energy neutrons capture or absorption due to comprised high wt% of ‘B’ element in it. Full article
(This article belongs to the Special Issue Feature Papers in Materials Physics)
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12 pages, 469 KB  
Article
The Low-Temperature Expansion of the Casimir-Polder Free Energy of an Atom with Graphene
by Nail Khusnutdinov and Natalia Emelianova
Universe 2021, 7(3), 70; https://doi.org/10.3390/universe7030070 - 16 Mar 2021
Cited by 10 | Viewed by 2524
Abstract
We consider the low-temperature expansion of the Casimir-Polder free energy for an atom and graphene by using the Poisson representation of the free energy. We extend our previous analysis on the different relations between chemical potential μ and mass gap parameter m. [...] Read more.
We consider the low-temperature expansion of the Casimir-Polder free energy for an atom and graphene by using the Poisson representation of the free energy. We extend our previous analysis on the different relations between chemical potential μ and mass gap parameter m. The key role plays the dependence of graphene conductivities on the μ and m. For simplicity, we made the manifest calculations for zero values of the Fermi velocity. For μ>m, the thermal correction T2, and for μ<m, we confirm the recent result of Klimchitskaya and Mostepanenko, that the thermal correction T5. In the case of exact equality μ=m, the correction T. This point is unstable, and the system falls to the regime with μ>m or μ<m. The analytical calculations are illustrated by numerical evaluations for the Hydrogen atom/graphene system. Full article
(This article belongs to the Special Issue The Casimir Effect: From a Laboratory Table to the Universe)
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10 pages, 1969 KB  
Article
The Plasma Spectroscopic Study of Dergaon Meteorite, India
by Abhishek K. Rai, Jayanta K. Pati, Christian G. Parigger, Sonali Dubey, Awadhesh K. Rai, Balen Bhagabaty, Amulya C. Mazumdar and Kalpana Duorah
Molecules 2020, 25(4), 984; https://doi.org/10.3390/molecules25040984 - 22 Feb 2020
Cited by 13 | Viewed by 4687
Abstract
Meteorites are the recoverable portions of asteroids that reach the surface of the Earth. Meteorites are rare extraterrestrial objects studied extensively to improve our understanding of planetary evolution. In this work, we used calibration-free laser-induced breakdown spectroscopy (CF-LIBS) to evaluate the quantitative elemental [...] Read more.
Meteorites are the recoverable portions of asteroids that reach the surface of the Earth. Meteorites are rare extraterrestrial objects studied extensively to improve our understanding of planetary evolution. In this work, we used calibration-free laser-induced breakdown spectroscopy (CF-LIBS) to evaluate the quantitative elemental and molecular analyses of the Dergaon meteorite, a H 4-5 chondrite fall sample from Assam, India. Spectral signatures of H, N, O, Na, Mg, Al, Si, P, K, Ca, Ti, Cr, Mn, Fe, Co, Ni, andIrweredetected. Along with the atomic emission, this work reports the molecular emission from FeO molecules. The concentration of the measured elements obtained using CF-LIBS is in close agreement with earlier reports. The elements H, N, and O and their concentrations are estimated by using CF-LIBS for the first time. This study applies laser spectroscopy to establish the presence of Ni, Cr, Co, and Ir in meteorites. The elemental analysis forms the basis for the establishment of the potential molecular composition of the Dergaon meteorite. Moreover, the elemental analysis approach bodes well for in-situ analyses of extraterrestrial objects including applications in planetary rover missions. Full article
(This article belongs to the Special Issue Practical Applications of Molecular Spectroscopy)
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9 pages, 1769 KB  
Article
Influence of Minor Cr Additions on Crystal Growth in Rapidly Solidified Al-20Zn Alloys
by Félix Royer, Julien Zollinger, Bernard Rouat and Michel Rappaz
Materials 2020, 13(2), 379; https://doi.org/10.3390/ma13020379 - 14 Jan 2020
Cited by 4 | Viewed by 2539
Abstract
It has been discovered quite recently that Icosahedral Short-Range Order (ISRO) of atoms in the liquid phase of metallic alloys surrounding some trace elements added to the melt can influence both the nucleation and growth of the primary phase. In this work, Al-20wt.%Zn [...] Read more.
It has been discovered quite recently that Icosahedral Short-Range Order (ISRO) of atoms in the liquid phase of metallic alloys surrounding some trace elements added to the melt can influence both the nucleation and growth of the primary phase. In this work, Al-20wt.%Zn alloys without and with 0.1 wt.% Cr additions have been processed using a free-falling droplet technique. This technique allows to undercool the liquid droplet during its fall and thus to have rapid directional solidification conditions when it collides a copper-cooled substrate. Under such rapid solidification conditions, microstructural and EBSD analyses have shown that, under such rapid solidification conditions, Cr addition is responsible for the nucleation and growth of feathery grains (or twinned dendrites). This morphology specific to aluminum alloys has been discovered more than seventy years ago without a clear identification of its origin. The angular analysis between twinned dendrites indicates a behavior similar to those of the propagation of topological defects, through an ISRO-induced stacking fault mechanism. Full article
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15 pages, 3612 KB  
Article
Mechanical and Electroconductive Properties of Mono- and Bilayer Graphene–Carbon Nanotube Films
by Michael M. Slepchenkov and Olga E. Glukhova
Coatings 2019, 9(2), 74; https://doi.org/10.3390/coatings9020074 - 26 Jan 2019
Cited by 9 | Viewed by 3776
Abstract
This article presents the results of a computer study of electrical conductivity and deformation behavior of new graphene–carbon nanotube (CNT) composite films under bending and stretching. Mono- and bilayer hybrid structures with CNTs (10,0) and (12,0) and an inter-tube distance of 10 and [...] Read more.
This article presents the results of a computer study of electrical conductivity and deformation behavior of new graphene–carbon nanotube (CNT) composite films under bending and stretching. Mono- and bilayer hybrid structures with CNTs (10,0) and (12,0) and an inter-tube distance of 10 and 12 hexagons were considered. It is revealed that elastic deformation is characteristic for mono- and bilayer composite films both in bending and stretching. It is found that, in the case of bending in a direction perpendicular to CNTs, the composite film takes the form of an arc, and, in the case of bending in a direction along CNTs, the composite film exhibits behavior that is characteristic of a beam subjected to bending deformation as a result of exposure to vertical force at its free end. It is shown that mono- and bilayer composite films are more resistant to axial stretching in the direction perpendicular to CNTs. The bilayer composite films with an inter-tube distance of 12 hexagons demonstrate the greatest resistance to stretching in a direction perpendicular to CNTs. It is established that the CNT diameter and the inter-tube distance significantly affect the strength limits of composite films under axial stretching in a direction along CNTs. The composite films with CNT (10,0) and an inter-tube distance of 12 hexagons exhibit the highest resistance to stretching in a direction along CNTs. The calculated distribution of local stresses of the atomic network of deformed mono- and bilayer composite films showed that the maximum stresses fall on atoms forming covalent bonds between graphene and CNT, regardless of the CNT diameter and inter-tube distance. The destruction of covalent bonds occurs at the stress of ~1.8 GPa. It is revealed that the electrical resistance of mono- and bilayer composite films decreases with increasing bending. At the same time, the electrical resistance of a bilayer film is 1.5–2 times less than that of a monolayer film. The lowest electrical resistance is observed for composite films with a CNT (12,0) of metallic conductivity. Full article
(This article belongs to the Special Issue Graphene Films)
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15 pages, 776 KB  
Review
Antioxidant Tocols as Radiation Countermeasures (Challenges to be Addressed to Use Tocols as Radiation Countermeasures in Humans)
by Ujwani Nukala, Shraddha Thakkar, Kimberly J. Krager, Philip J. Breen, Cesar M. Compadre and Nukhet Aykin-Burns
Antioxidants 2018, 7(2), 33; https://doi.org/10.3390/antiox7020033 - 23 Feb 2018
Cited by 25 | Viewed by 6932
Abstract
Radiation countermeasures fall under three categories, radiation protectors, radiation mitigators, and radiation therapeutics. Radiation protectors are agents that are administered before radiation exposure to protect from radiation-induced injuries by numerous mechanisms, including scavenging free radicals that are generated by initial radiochemical events. Radiation [...] Read more.
Radiation countermeasures fall under three categories, radiation protectors, radiation mitigators, and radiation therapeutics. Radiation protectors are agents that are administered before radiation exposure to protect from radiation-induced injuries by numerous mechanisms, including scavenging free radicals that are generated by initial radiochemical events. Radiation mitigators are agents that are administered after the exposure of radiation but before the onset of symptoms by accelerating the recovery and repair from radiation-induced injuries. Whereas radiation therapeutic agents administered after the onset of symptoms act by regenerating the tissues that are injured by radiation. Vitamin E is an antioxidant that neutralizes free radicals generated by radiation exposure by donating H atoms. The vitamin E family consists of eight different vitamers, including four tocopherols and four tocotrienols. Though alpha-tocopherol was extensively studied in the past, tocotrienols have recently gained attention as radiation countermeasures. Despite several studies performed on tocotrienols, there is no clear evidence on the factors that are responsible for their superior radiation protection properties over tocopherols. Their absorption and bioavailability are also not well understood. In this review, we discuss tocopherol’s and tocotrienol’s efficacy as radiation countermeasures and identify the challenges to be addressed to develop them into radiation countermeasures for human use in the event of radiological emergencies. Full article
(This article belongs to the Special Issue Vitamin E)
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13 pages, 3954 KB  
Article
Ultrasensitive Label-Free Sensing of IL-6 Based on PASE Functionalized Carbon Nanotube Micro-Arrays with RNA-Aptamers as Molecular Recognition Elements
by Farhad Khosravi, Seyed Masoud Loeian and Balaji Panchapakesan
Biosensors 2017, 7(2), 17; https://doi.org/10.3390/bios7020017 - 17 Apr 2017
Cited by 59 | Viewed by 12484
Abstract
This study demonstrates the rapid and label-free detection of Interleukin-6 (IL-6) using carbon nanotube micro-arrays with aptamer as the molecular recognition element. Single wall carbon nanotubes micro-arrays biosensors were manufactured using photo-lithography, metal deposition, and etching techniques. Nanotube biosensors were functionalized with 1-Pyrenebutanoic [...] Read more.
This study demonstrates the rapid and label-free detection of Interleukin-6 (IL-6) using carbon nanotube micro-arrays with aptamer as the molecular recognition element. Single wall carbon nanotubes micro-arrays biosensors were manufactured using photo-lithography, metal deposition, and etching techniques. Nanotube biosensors were functionalized with 1-Pyrenebutanoic Acid Succinimidyl Ester (PASE) conjugated IL-6 aptamers. Real time response of the sensor conductance was monitored with increasing concentration of IL-6 (1 pg/mL to 10 ng/mL), exposure to the sensing surface in buffer solution, and clinically relevant spiked blood samples. Non-specific Bovine Serum Albumin (BSA), PBS samples, and anti-IgG functionalized devices gave similar signatures in the real time conductance versus time experiments with no significant change in sensor signal. Exposure of the aptamer functionalized nanotube surface to IL-6 decreased the conductance with increasing concentration of IL-6. Experiments based on field effect transistor arrays suggested shift in drain current versus gate voltage for 1 pg and 1 ng of IL-6 exposure. Non-specific BSA did not produce any appreciable shift in the Ids versus Vg suggesting specific interactions of IL-6 on PASE conjugated aptamer surface gave rise to the change in electrical signal. Both Z axis and phase image in an Atomic Force Microscope (AFM) suggested unambiguous molecular interaction of the IL-6 on the nanotube-aptamer surface at 1 pg/mL concentration. The concentration of 1 pg falls below the diagnostic gray zone for cancer (2.3 pg-4 ng/mL), which is an indicator of early stage cancer. Thus, nanotube micro-arrays could potentially be developed for creating multiplexed assays involving cancer biomarker proteins and possibly circulating tumor cells all in a single assay using PASE functionalization protocol. Full article
(This article belongs to the Special Issue Micro- and Nano-Bio-Interfaces)
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27 pages, 289 KB  
Article
Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols
by Indrani MITRA, Achintya SAHA and Kunal ROY
Sci. Pharm. 2011, 79(1), 31-58; https://doi.org/10.3797/scipharm.1011-02 - 2 Dec 2010
Cited by 29 | Viewed by 1762
Abstract
An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development of new antioxidants with improved [...] Read more.
An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development of new antioxidants with improved potency. In order to search for efficient antioxidant molecules, the present work deals with quantitative structure-activity relationship (QSAR) studies of a series of antioxidants belonging to the class of phenolic derivatives bearing NO donor groups. In this study, several QSAR models with appreciable statistical significance have been reported. Models were built using various chemometric tools and validated both internally and externally. These models chiefly infer that presence of substituted aromatic carbons, long chain branched substituents, an oxadiazole-N-oxide ring with an electronegative atom containing group substituted at the 5 position and high degree of methyl substitutions of the parent moiety are conducive to the antioxidant activity profile of these molecules. The novelty of this work is not only that the structural attributes of NO donor phenolic compounds required for potent antioxidant activity have been explored in this study, but new compounds with possible antioxidant activity have also been designed and their antioxidant activity has been predicted in silico. Full article
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