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- ItemDetermining surface structure and stability of ε-Fe2C, χ-Fe5C2, θ-Fe3C and Fe4C phases under carburization environment from combined DFT and atomistic thermodynamic studies(London : Taylor & Francis, 2014) Zhao, Shu; Liu, Xing-Wu; Huo, Chun-Fang; Li, Yong-Wang; Wang, Jianguo; Jiao, HaijunThe chemical–physical environment around iron based FTS catalysts under working conditions is used to estimate the influences of carbon containing gases on the surface structures and stability of ε-Fe2C, χ-Fe5C2, θ-Fe3C and Fe4C from combined density functional theory and atomistic–thermodynamic studies. Higher carbon content gas has higher carburization ability; while higher temperature and lower pressure as well as higher H2/CO ratio can suppress carburization ability. Under wide ranging gas environment, ε-Fe2C, χ-Fe5C2 and θ-Fe3C have different morphologies, and the most stable non-stoichiometric termination changes from carbon-poor to carbon-rich (varying surface Fe/C ratio) upon the increase in ΔμC. The most stable surfaces of these carbides have similar surface bonding pattern, and their surface properties are related to some common phenomena of iron based catalysts. For these facets, χ-Fe5C2-(100)-2.25 is most favored for CO adsorption and CH4 formation, followed by θ-Fe3C-(010)-2.33, ε-Fe2C-(121)-2.00 and Fe4C-(100)-3.00, in line with surface work function and the charge of the surface carbon atoms.
- ItemThe Localization Behavior of Different CNTs in PC/SAN Blends Containing a Reactive Component(Basel : MDPI, 2021-3-1) Gültner, Marén; Boldt, Regine; Formanek, Petr; Fischer, Dieter; Simon, Frank; Pötschke, PetraCo-continuous blend systems of polycarbonate (PC), poly(styrene-co-acrylonitrile) (SAN), commercial non-functionalized multi-walled carbon nanotubes (MWCNTs) or various types of commercial and laboratory functionalized single-walled carbon nanotubes (SWCNTs), and a reactive component (RC, N-phenylmaleimide styrene maleic anhydride copolymer) were melt compounded in one step in a microcompounder. The blend system is immiscible, while the RC is miscible with SAN and contains maleic anhydride groups that have the potential to reactively couple with functional groups on the surface of the nanotubes. The influence of the RC on the localization of MWCNTs and SWCNTs (0.5 wt.%) was investigated by transmission electron microscopy (TEM) and energy-filtered TEM. In PC/SAN blends without RC, MWCNTs are localized in the PC component. In contrast, in PC/SAN-RC, the MWCNTs localize in the SAN-RC component, depending on the RC concentration. By adjusting the MWCNT/RC ratio, the localization of the MWCNTs can be tuned. The SWCNTs behave differently compared to the MWCNTs in PC/SAN-RC blends and their localization occurs either only in the PC or in both blend components, depending on the type of the SWCNTs. CNT defect concentration and surface functionalities seem to be responsible for the localization differences.
- ItemBlend Structure and n-Type Thermoelectric Performance of PA6/SAN and PA6/PMMA Blends Filled with Singlewalled Carbon Nanotubes(Basel : MDPI, 2021-4-28) Krause, Beate; Liguoro, Alice; Pötschke, PetraThe present study investigates how the formation of melt-mixed immiscible blends based on PA6/SAN and PA6/PMMA filled with single walled nanotubes (SWCNTs) affects the thermoelectric (TE) properties. In addition to the detailed investigation of the blend morphology with compositions between 100/0 wt.% and 50/50 wt.%, the thermoelectric properties are investigated on blends with different SWCNT concentrations (0.25–3.0 wt.%). Both PA6 and the blend composites with the used type of SWCNTs showed negative Seebeck coefficients. It was shown that the PA6 matrix polymer, in which the SWCNTs are localized, mainly influenced the thermoelectric properties of blends with high SWCNT contents. By varying the blend composition, an increase in the absolute Seebeck coefficient, power factor (PF), and figure of merit (ZT) was achieved compared to the PA6 composite which is mainly related to the selective localization and enrichment of SWCNTs in the PA6 matrix at constant SWCNT loading. The maximum PFs achieved were 0.22 µW/m·K2 for PA6/SAN/SWCNT 70/30/3 wt.% and 0.13 µW/m·K2 for PA6/PMMA/SWCNT 60/40/3 wt.% compared to 0.09 µW/m·K2 for PA6/3 wt.% SWCNT which represent increases to 244% and 144%, respectively. At higher PMMA or SAN concentration, the change from matrix-droplet to a co-continuous morphology started, which, despite higher SWCNT enrichment in the PA6 matrix, disturbed the electrical conductivity, resulting in reduced PFs with still increasing Seebeck coefficients. At SWCNT contents between 0.5 and 3 wt.% the increase in the absolute Seebeck coefficient was compensated by lower electrical conductivity resulting in lower PF and ZT as compared to the PA6 composites.
- ItemMorphology and crystallization of polypropylene/microfibrillated cellulose composites(Bangkok : King Mongkut’s University of Technology, 2014) Thanomchat, Sarit; Srikulkit, Kawee; Suksut, Buncha; Schlarb, Alois KarlMicrofibrillated cellulose (MFC) was prepared by controlling the re-precipitation of cellulose prepared in the mixture form of NaOH/Urea solubilized microcrystalline cellulose (MCC) and starch. The cellulose re-precipitation was carried-out in an HCl bath, resulting in a MFC form having relatively lower crystallinity than MCC. The XRD pattern of MFC indicated the partially crystalline structure arising from the imperfect orientation of a cellulose chain obstructed by a starch molecule in the precipitation step. Interestingly, the MFC morphology exhibited a web-like structure with a diameter in the range of 10-20 nm. The water retention value of MFC was extraordinarily high due to its extremely small diameter having high surface area. Further, surface silanization of MFC with organosilane was carried out. Then, the modified MFC was melt-mixed with polypropylene (PP) matrix via a simple melt mixing technique. The morphology and crystallization of the PP/MFC composites were measured. The morphology of organosilane treated MFC exhibited agglomeration of 10 microns in diameter with layered structures arising from the packing of microfibrils. The FTIR spectra showed hydrophobic characteristics of treated MFC observed by the disappearance of original cellulose hydroxyl group and bound water. The crystallinity of treated MFC increased when compared to the untreated MFC, indicating that cellulose chains of unmodified MFC underwent re-orientation occurring in the modification step due to its high crystallinity characteristic. For the PP/MFC-composite containing MFC loading, faster crystallization and higher spherulite growth rate, in case of higher MFC loading, were observed. In addition, the spherulite size decreased with an increase in the crystallization temperature. However, the degree of crystallinity was fairly independent on the MFC-loading. Therefore it can be concluded that the addition of MFC might enable shorter cycle times, resulting in cheaper processing cost in a view point of polymer processing.
- ItemTowards deterministically controlled InGaAs/GaAs lateral quantum dot molecules(College Park, MD : Institute of Physics Publishing, 2008) Wang, L.; Rastelli, A.; Kiravittaya, S.; Atkinson, P.; Ding, F.; Bof Bufon, C.C.; Hermannstädter, C.; Witzany, M.; Beirne, G.J.; Michler, P.; Schmidt, O.G.We report on the fabrication, detailed characterization and modeling of lateral InGaAs quantum dot molecules (QDMs) embedded in a GaAs matrix and we discuss strategies to fully control their spatial configuration and electronic properties. The three-dimensional morphology of encapsulated QDMs was revealed by selective wet chemical etching of the GaAs top capping layer and subsequent imaging by atomic force microscopy (AFM). The AFM investigation showed that different overgrowth procedures have a profound consequence on the QDM height and shape. QDMs partially capped and annealed in situ for micro- photoluminescence spectroscopy consist of shallow but well-defined quantum dots (QDs) in contrast to misleading results usually provided by surface morphology measurements when they are buried by a thin GaAs layer. This uncapping approach is crucial for determining the QDM structural parameters, which are required for modeling the system. A single-band effective-mass approximation is employed to calculate the confined electron and heavy-hole energy levels, taking the geometry and structural information extracted from the uncapping experiments as inputs. The calculated transition energy of the single QDM shows good agreement with the experimentally observed values. By decreasing the edge-to-edge distance between the two QDs within a QDM, a splitting of the electron (hole) wavefunction into symmetric and antisymmetric states is observed, indicating the presence of lateral coupling. Site control of such lateral QDMs obtained by growth on a pre-patterned substrate, combined with a technology to fabricate gate structures at well-defined positions with respect to the QDMs, could lead to deterministically controlled devices based on QDMs. © IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.
- ItemElectron Tomography of Pencil-Shaped GaN/(In,Ga)N Core-Shell Nanowires(New York, NY [u.a.] : Springer, 2019) Nicolai, Lars; Gačević, Žarko; Calleja, Enrique; Trampert, AchimThe three-dimensional structure of GaN/(In,Ga)N core-shell nanowires with multi-faceted pencil-shaped apex is analyzed by electron tomography using high-angle annular dark-field mode in a scanning transmission electron microscope. Selective area growth on GaN-on-sapphire templates using a patterned mask is performed by molecular beam epitaxy to obtain ordered arrays of uniform nanowires. Our results of the tomographic reconstruction allow the detailed determination of the complex morphology of the inner (In,Ga)N multi-faceted shell structure and its deviation from the perfect hexagonal symmetry. The tomogram unambiguously identifies a dot-in-a-wire configuration at the nanowire apex including the exact shape and size, as well as the spatial distribution of its chemical composition. © 2019, The Author(s).
- ItemInteraction between immobilized polyelectrolyte complex nanoparticles and human mesenchymal stromal cells(Auckland : DOVE Medical Press, 2014) Woltmann, B.; Torger, B.; Müller, M.; Hempel, U.Background: Implant loosening or deficient osseointegration is a major problem in patients with systemic bone diseases (eg, osteoporosis). For this reason, the stimulation of the regional cell population by local and sustained drug delivery at the bone/implant interface to induce the formation of a mechanical stable bone is promising. The purpose of this study was to investigate the interaction of polymer-based nanoparticles with human bone marrow-derived cells, considering nanoparticles' composition and surface net charge. Materials and methods: Polyelectrolyte complex nanoparticles (PECNPs) composed of the polycations poly(ethyleneimine) (PEI), poly(L-lysine) (PLL), or (N,N-diethylamino)ethyldextran (DEAE) in combination with the polyanions dextran sulfate (DS) or cellulose sulfate (CS) were prepared. PECNPs' physicochemical properties (size, net charge) were characterized by dynamic light scattering and particle charge detector measurements. Biocompatibility was investigated using human mesenchymal stromal cells (hMSCs) cultured on immobilized PECNP films (5-50 nmol·cm-2) by analysis for metabolic activity of hMSCs in dependence of PECNP surface concentration by MTS (3-[4,5-dimethylthiazol-2-yl]-5-[3-carboxymethoxyphenyl]-2-[4-sulfophenyl]-2H-tetrazolium, inner salt) assay, as well as cell morphology (phase contrast microscopy). Results: PECNPs ranging between ~50 nm and 150 nm were prepared. By varying the ratio of polycations and polyanions, PECNPs with a slightly positive (PEC+NP) or negative (PEC-NP) net charge were obtained. The PECNP composition significantly affected cell morphology and metabolic activity, whereas the net charge had a negligible influence. Therefore, we classified PECNPs into "variant systems" featuring a significant dose dependency of metabolic activity (DEAE/CS, PEI/DS) and "invariant systems" lacking such a dependency (DEAE/DS, PEI/CS). Immunofluorescence imaging of fluorescein isothiocyanate isomer I (FITC)-labeled PECNPs suggested internalization into hMSCs remaining stable for 8 days. Conclusion: Our study demonstrated that PECNP composition affects hMSC behavior. In particular, the PEI/CS system showed biocompatibility in a wide concentration range, representing a suitable system for local drug delivery from PECNP-functionalized bone substitute materials.
- ItemNanofiller dispersion, morphology, mechanical behavior, and electrical properties of nanostructured styrene-butadiene-based triblock copolymer/CNT composites(Basel : MDPI, 2019) Staudinger, Ulrike; Satapathy, Bhabani K.; Jehnichen, DieterA nanostructured linear triblock copolymer based on styrene and butadiene with lamellar morphology is filled with multiwalled carbon nanotubes (MWCNTs) of up to 1 wt% by melt compounding. This study deals with the dispersability of the MWCNTs within the nanostructured matrix and its consequent impact on block copolymer (BCP) morphology, deformation behavior, and the electrical conductivity of composites. By adjusting the processing parameters during melt mixing, the dispersion of the MWCNTs within the BCP matrix are optimized. In this study, the morphology and glass transition temperatures (Tg) of the hard and soft phase are not significantly influenced by the incorporation of MWCNTs. However, processing-induced orientation effects of the BCP structure are reduced by the addition of MWCNT accompanied by a decrease in lamella size. The stress-strain behavior of the triblock copolymer/MWCNT composites indicate higher Young’s modulus and pronounced yield point while retaining high ductility (strain at break ~ 400%). At a MWCNT content of 1 wt%, the nanocomposites are electrically conductive, exhibiting a volume resistivity below 3 × 103 Ω·cm. Accordingly, the study offers approaches for the development of mechanically flexible functional materials while maintaining a remarkable structural property profile.
- ItemInvestigating the morphology of bulk heterojunctions by laser photoemission electron microscopy(Amsterdam [u.a.] : Elsevier Science, 2022) Niefind, Falk; Shivhare, Rishi; Mannsfeld, Stefan C.B.; Abel, Bernd; Hambsch, MikeThe nanoscale morphology of bulk heterojunctions is highly important for the charge dissociation and transport in organic solar cells and ultimately defines the performance of the cell. The visualization of this nano-morphology in terms of domain size and polymer orientation in a fast and straightforward way is therefore of great interest to evaluate the suitability of a film for efficient solar cells. Here, we demonstrate that the morphology of different blends of poly(3-hexylthiophene-2,5-diyl) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) can be imaged and analyzed by employing photoemission electron microscopy.
- ItemInfluence of Controlled Epoxidation of an Asymmetric Styrene/Butadiene Star Block Copolymer on Structural and Mechanical Properties(Basel : MDPI, 2020) Khatiwada, Shankar P.; Staudinger, Ulrike; Jehnichen, Dieter; Heinrich, Gert; Adhikari, RameshwarThe chemical modification (namely the epoxidation) of a star shaped block copolymer (BCP) based on polystyrene (PS) and polybutadiene (PB) and its effect on structural and mechanical properties of the polymer were investigated. Epoxidation degrees of 37 mol%, 58 mol%, and 82 mol% were achieved by the reaction of the copolymer with meta-chloroperoxy benzoic acid (m-CPBA) under controlled conditions. The BCP structure was found to change from lamellae-like to mixed-type morphologies for intermediate epoxidation level while leading to quite ordered cylindrical structures for the higher level of chemical modification. As a consequence, the glass transition temperature (Tg) of the soft PB component of the BCP shifted towards significantly higher temperature. A clear increase in tensile modulus and tensile strength with a moderate decrease in elongation at break was observed. The epoxidized BCPs are suitable as reactive templates for the fabrication of nanostructured thermosetting resins.
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