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Model evaluation for the prediction of solubility of active pharmaceutical ingredients(APIs) to guide solid–liquid separator design

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Asian Journal of Pharmaceutical Sciences 2018年第3期13卷 265-278页

作者： Kuveneshan Moodley Jürgen Rarey Deresh Ramjugernath Thermodynamics Research Unit School of Engineering University of KwaZulu-Natal Howard College Campus Industrial Chemistry Carl von Ossietzky University Oldenburg

The assumptions and models for solubility modelling or prediction in systems using nonpolar solvents, or water and complex triterpene and other active pharmaceutical ingredients as solutes aren't well studied. Furthermore, the assumptions concerning heat capacity effects(negligibility, experimental values or approximations) are explored, using non-polar solvents(benzene), or water as reference solvents, for systems with solute melting points in the range of 306–528 K and molecular weights in the range of 90–442 g/mol. New empirical estimation methods for the Δ_(fus)C_(pi) of APIs are presented which correlate the solute molecular masses and van der Waals surface areas with Δ_(fus)C_(pi). Separate empirical parameters were required for oxygenated and non-oxygenated solutes. Subsequently, the predictive capabilities of the various approaches to solubility modelling for complex pharmaceuticals,for which data is limited, are analysed. The solute selection is based on a principal component analysis, considering molecular weights, fusion temperatures, and solubilities in a non-polar solvent, alcohol, and water, where data was available. New NRTL-SAC parameters were determined for selected steroids, by regression. The original UNIFAC, modified UNIFAC(Dortmund), COSMO-RS(OL), and COSMO-SAC activity coefficient predictions are then conducted, based on the availability of group constants and sigma profiles. These are undertaken to assess the predictive capabilities of these models when each assumption concerning heat capacity is employed. The predictive qualities of the models are assessed, based on the mean square deviation and provide guidelines for model selection, and assumptions concerning phase equilibrium, when designing solid–liquid separators for the pharmaceutical industry on process simulation software. The most suitable assumption regarding Δ_(fus)C_(pi) was found to be system specific, with modified UNIFAC(Dortmund) performing well in benzene as a solvent system,

关键词： Solubility Solid–Liquid Equilibrium Model prediction Active pharmaceutical ingredients

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Electronic fingerprint mechanism of NO_(x) sensor based on single-material SnP_(3) logical junction

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npj Computational Materials 2022年第1期8卷 2107-2116页

作者： Muhammad S.Ramzan Agnieszka B.Kuc Han Seul Kim Department of Physics and Earth Sciences Jacobs University BremenCampus Ring 128759BremenGermany Institut für Physik Carl von Ossietzky Universität Oldenburg26129OldenburgGermany Helmholtz-Zentrum Dresden-Rossendorf Abteilung RessourcenökologieForschungsstelle LeipzigPermoserstr.1504318LeipzigGermany Division of National Supercomputing R&D Korea Institute of Science and Technology Information(KISTI)245 Daehak-roYuseong-guDaejeon34141Republic of Korea

An extraordinary sensing ability of the SnP3-based single-material logical junction for harmful NO_(x)gases was explored in the present work through a set of first-principles electronic structure *** a sensing platform,a metal-semiconductor-metal lateral junction composed of a single material was designed based on the metallic/semiconducting characteristics of trilayer/monolayer SnP_(3).Lacking a Schottky barrier at the electrode-channel interface,the gas-specific charge transfer between the SnP_(3) layer and gas molecules was precisely detected based on the current-voltage ***_(x)gases with strong adsorption strength and charge transfer amount on the SnP_(3)substrate were shown to be particularly well detected in this manner,in terms of either the absolute magnitude of the current or negative differential resistance(NDR)at a reasonably small bias voltage as a sensing *** work will provide a new pathway to design a Schottky barrier-free metal-semiconductor junction for highly sensitive sensor applications.

关键词： gases barrier charge

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Comparison of Nitric Oxide Concentrations in μs-and ns-Atmospheric Pressure Plasmas by UV Absorption Spectroscopy

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Plasma Science and Technology 2016年第4期18卷 406-411页

作者： F.PETERS J.HIRSCHBERG N.MERTENS S.WIENEKE W.VIOL HAWK University of Applied Sciences and Arts Von-Ossietzky-Straβe 9937085 Gottingen Germany Fraunhofer Application Center for Plasma and Photonics Fraunhofer Institute for Surface Engineering and Thin Films IST Von-Ossietzky-Stratte 100 37085 Gottingen Germany

In this paper,an absorption spectroscopy measurement method was applied on two atmospheric pressure plasma sources to determine their production of nitric *** concentrations are essential for evaluating the plasma sources based on the principle of the Dielectric Barrier Discharge（DBD）for applications in plasma *** described method is based on a setup with an electrodeless discharge lamp filled with a mixture of oxygen and *** of the emitted wavelengths is an important resonance wavelength of nitric oxide（λ = 226.2 nm）.By comparing the absorption behaviour at the minimum and maximum of the spectral absorption cross section of nitric oxide around that wavelength,and measuring the change in intensity by the absorbing plasma,the concentration of nitric oxide inside the plasma can be *** produced nitric oxide concentrations depend on the pulse duration and are in the range of 180 ppm to 1400 ppm,so that a distance of about 10 cm to the respiratory tract is enough to conform to the VDI Guideline 2310.

关键词： nitric oxide(NO)concentration dielectric barrier discharge(DBD) ultraviolet(UV)absorption spectroscopy plasma medicine pulse duration ns-source μs-source

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Spatial and spectral mode mapping of a dielectric nanodot by broadband interferometric homodyne scanning near-field spectroscopy

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Advanced Photonics 2020年第4期2卷 55-65页

作者： Jinxin Zhan Wei Wang Jens Brauer Lukas Schmidt-Mende Christoph Lienau Petra Groß carl von ossietzky Universität Institut für Physik and Center of Interface ScienceOldenburgGermany University of Konstanz Department of PhysicsKonstanzGermany

We investigate the optical properties of nanostructures of antimony sulfide(Sb2S3),a direct-bandgap semiconductor material that has recently sparked considerable interest as a thin film solar cell *** from a nanoparticle ink solution and two-and three-dimensional nanostructuring with pattern sizes down to 50 nm have recently been *** into the yet unknown nanoscopic optical properties of these nanostructures is highly desired for their future applications in *** implement a spectrally broadband scattering-type near-field optical spectroscopy technique to study individual Sb2S3 nanodots with a 20-nm spatial resolution,covering the range from 700 to 900 *** show that in this below-bandgap range,the Sb2S3 nanostructures act as high-refractive-index,low-loss waveguides with mode profiles close to those of idealized cylindrical waveguides,despite a considerable structural *** combination with their high above-bandgap absorption,this makes them promising candidates for applications as dielectric metamaterials,specifically for ultrafast photoswitching.

关键词： near-field spectroscopy scattering-type near-field optical microscopy tip-modulation SNOM dielectric nanostructure thin film patterning

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Assessing the sensitivity of Melanoplus frigidus （Orthoptera： Acrididae） to different weather conditions＂ A modeling approach focussing on development times

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Insect Science 2008年第2期15卷 167-178页

作者： Oliver-D. Finch Jorg Loffler Roland Pape carl-von-ossietzky University of Oldenburg Fk V Institute of Biology and Environmental-Sciences Terrestrial Ecology D-26111 Oldenburg University of Bonn Department of Geography Meckenheimer AIlee 166 D-53115 Bonn Germany

The temperature and soil moisture conditions as well as vegetation patterns were studied to describe the habitat and to model the life cycle of Melanoplusfrigidus, a true alpine grasshopper of the Scandes. In the low alpine belt of the Norwegian Scandes the species colonizes only the warmest microhabitats with maximum soil surface temperatures of 31℃. Vegetation of these habitats consists of shrub-rich heath dominated by Vaccinium myrtillus and Calluna vulgaris. Using continuously measured temperature data, the development times for four different seasons were modeled and related to field observations. The maximum delay of adult molt was estimated to amount to 3 weeks, the delay being determined by the variation in spring temperature conditions between different years. The possibilities of using M. frigidus as an indicator organism of climate change effects on alpine zoo-coenoses of the Scandes are discussed.

关键词： alpine insects climate change indicator life history thermal effective environment

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Surface Activation of Plane and Curved Automotive Polymer Surfaces by Using a Fittable Multi-Pin DBD Plasma Source

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Plasma Science and Technology 2014年第6期16卷 593-597页

作者： Jrn HEINE Roland DAMM Christoph GERHARD Stephan WIENEKE Wolfgang VIL University of Applied Sciences and Arts Laboratory of Laser and Plasma TechnologyVon-Ossietzky-Stra?e 99 37085 Gttingen Germany Fraunhofer Institute for Surface Engineering and Thin Films Application Center for Plasma and Photonic Von-Ossietzky-Stra?e 99 37085 Gttingen Germany

In this work, surface activation of automotive polymers using atmospheric pressure plasmas was investigated. The aim was to increase the polar fraction of the surface energy of both plane and convex polymer devices with a radius in the range of 30 mm. For this purpose, a fittable low temperature atmospheric pressure plasma source based on capacitively coupled multi-pin electrodes was set up and applied. Each single electrode generates a treatment spot of approximately 2 cm2 with a tunable power density of up to 1.4 W/cm2. The surface energy was evaluated by contact angle measurements. After treatment at a low energy density of 1.01 J/cm2, the polar fraction of the surface energy of the investigated polymers was increased by a factor of 3.3 to 132, depending on the polymer materials. It was shown that by applying the presented fittable plasma source, this effect is independent of the surface radius of the polymer sample.

关键词： surface activation atmospheric pressure plasma adhesion lacquering surfaceenergy

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Observing charge separation in nanoantennas via ultrafast point-projection electron microscopy

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Light(Science & Applications) 2018年第1期7卷 532-539页

作者： Jan Vogelsang Germann Hergert Dong Wang Petra Groß Christoph Lienau carl von ossietzky Universität Institut für Physik and Center of Interface Science26129 OldenburgNiedersachsenGermany TU Ilmenau Institut für Werkstofftechnik und Institut für Mikro-und Nanotechnologien98693 IlmenauThüringenGermany carl von ossietzky Universität Forschungszentrum Neurosensorik26129 OldenburgNiedersachsenGermany Department of Physics Lund UniversityBox 11822100 LundSweden

Observing the motion of electrons on their natural nanometer length and femtosecond time scales is a fundamental goal of and an open challenge for contemporary ultrafast science1–*** present,optical techniques and electron microscopy mostly provide either ultrahigh temporal or spatial resolution,and microscopy techniques with combined space-time resolution require further development6–*** this study,we create an ultrafast electron source via plasmon nanofocusing on a sharp gold taper and implement this source in an ultrafast point-projection electron *** source is used in an optical pump—electron probe experiment to study ultrafast photoemissions from a nanometer-sized plasmonic antenna12–*** probe the real space motion of the photoemitted electrons with a 20-nm spatial resolution and a 25-fs time resolution and reveal the deflection of probe electrons by residual holes in the *** is a step toward time-resolved microscopy of electronic motion in nanostructures.

关键词： projection separation sized

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Full-spin-wave-scaled stochastic micromagnetism for mesh-independent simulations of ferromagnetic resonance and reversal

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npj Computational Materials 2022年第1期8卷 315-323页

作者： Harald Oezelt Luman Qu Alexander Kovacs Johann Fischbacher Markus Gusenbauer Roman Beigelbeck Dirk Praetorius Masao Yano Tetsuya Shoji Akira Kato Roy Chantrell Michael Winklhofer Gergely T.Zimanyi Thomas Schrefl Department for Integrated Sensor Systems Danube University Krems2700Wiener NeustadtAustria Department of Physics University of CaliforniaDavisCA95616USA Christian Doppler Laboratory for Magnet design through physics informed machine learning 2700Wiener NeustadtAustria Institute for Analysis and Scientific Computing Vienna University of Technology1040WienAustria Toyota Motor Corp. Toyota City471-8572Japan Department of Physics University of YorkYorkYO105DDUK Institute for Biology and Environmental Sciences IBU Carl von Ossietzky University of Oldenburg26129OldenburgGermany

In this paper,we address the problem that standard stochastic Landau-Lifshitz-Gilbert(sLLG)simulations typically produce results that show unphysical mesh-size *** root cause of this problem is that the effects of spin-wave fluctuations are ignored in *** propose to represent the effect of these fluctuations by a full-spin-wave-scaled stochastic LLG,or FUSSS LLG *** FUSSS LLG,the intrinsic parameters of the sLLG simulations are first scaled by scaling factors that integrate out the spin-wave fluctuations up to the mesh size,and the sLLG simulation is then performed with these scaled *** developed FUSSS LLG by studying the Ferromagnetic Resonance(FMR)in Nd_(2)Fe_(14)B *** nominal scaling greatly reduced the mesh size dependence relative to *** then performed three tests and validations of our FUSSS LLG with this modified scaling.(1)We studied the same FMR but with magnetostatic fields included.(2)We simulated the total magnetization of the Nd_(2)Fe_(14)B cube.(3)We studied the effective,temperature-and sweeping rate-dependent coercive field of the *** all three cases,we found that FUSSS LLG delivered essentially mesh-size-independent results,which tracked the theoretical expectations better than unscaled *** by these successful validations,we propose that FUSSS LLG provides marked,qualitative progress towards accurate,high precision modeling of micromagnetics in hard,permanent magnets.

关键词： stochastic wave scaling

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Characterization of different plasma-treated cobalt oxide catalysts for oxygen reduction reaction in alkaline media

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Science Bulletin 2016年第8期61卷 612-618页

作者： Lisa M.Uhlig Gustav Sievers Volker Brüser Alexander Dyck Gunther Wittstock NEXT ENERGY EWE-Research Centre for Energy Technology26129 OldenburgGermany Faculty of Mathematics and Science CIS-Center of Interface ScienceInstitute of ChemistryCarl von Ossietzky University of Oldenburg26111 OldenburgGermany Leibniz Institute for Plasma Science and Technology 17489 GreifswaldGermany

Plasma-synthesized cobalt oxide supported on carbon has been analyzed for its use for electrocatalytic oxygen reduction reaction(ORR) in alkaline anion exchange membrane fuel cells(AEMFC). This work presents the ORR activity in 0.1 mol L^(-1) KOH and 0.1 mol L^(-1) K_2CO_3at25 °C. Cyclic voltammetry(CV) was used to determine the potentials at which the ORR occurs and to evaluate the stability of catalyst. Moreover, a rotating ring-disk electrode(RRDE) was used to investigate the activity of the catalysts and the formation of the by-product hydroperoxide anion(HO2-) as well as to identify the preferred pathway of the ORR. Calculated kinetic parameters for the ORR for the cobalt catalysts are shown in this work together with a comparison to a commercial platinum catalyst. However, the cobalt oxide produced more by-products which could lead to damage of the membrane in a fuel cell through a radical attack of the polymer backbone.

关键词：钴催化剂碱性介质等离子体处理氧化钴阴离子交换膜表征旋转环盘电极燃料电池

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Revealing true coupling strengths in two-dimensional spectroscopy with sparsity-based signal recovery

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Light(Science & Applications) 2017年第1期6卷 322-327页

作者： Hadas Frostig Tim Bayer Yonina C Eldar Yaron Silberberg Department of Physics of Complex Systems Weizmann Institute of ScienceRehovot 76100Israel Institut für Physik Carl von Ossietzky Universität OldenburgOldenburg 26129Germany Department of Electrical Engineering TechnionHaifa 32000Israel

Two-dimensional(2D)spectroscopy is used to study the interactions between energy levels in both the field of optics and nuclear magnetic resonance(NMR).Conventionally,the strength of interaction between two levels is inferred from the value of their common off-diagonal peak in the 2D spectrum,which is termed the cross ***,stronger diagonal peaks often have long tails that extend into the locations of the cross peaks and alter their ***,we introduce a method for retrieving the true interaction strengths by using sparse signal recovery techniques and apply our method in 2D Raman spectroscopy experiments.

关键词： multidimensional spectroscopy nonlinear optics sparsity-based algorithms

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