| 1. |
- Toijer, Elin, et al.
(author)
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Ab initio modelling of intergranular fracture of nickel containing phosphorus : Interfacial excess properties
- 2021
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In: Nuclear Materials and Energy. - : Elsevier BV. - 2352-1791. ; 28
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Journal article (peer-reviewed)abstract
- In the present work, the impact of phosphorus impurities on the grain boundary strength of nickel has been investigated by means of density functional theory (DFT) modelling. Owing to different outcomes and trends previously reported in the literature, it is unclear whether P is strengthening or weakening the Ni grain boundary. To address this issue, we utilize three different DFT based methods: the excess-energy approach, rigid grain separation, and Rice-Wang's thermodynamic approach. The results show that the commonly used rigid model predicts P to have an increasing effect on the peak stress of Ni of up to 14%, as opposed to a reduction, which is indicated by the excess-energy approach. Employment of the Rice-Wang approach, on the other hand, displays a slight reduction in work of separation. The results show that the discrepancies between previous works can be attributed not so much to the physics of the system, but to the applied model, the partition scheme and the interpretation of the outcomes. This underlines the importance of a proper description of the fracture process, and shows that common simplifications can have a decisive impact on the observed trends.
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| 2. |
- Olsson, Pär A T, 1981-, et al.
(author)
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All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene
- 2018
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In: Polymer. - : Elsevier Ltd. - 0032-3861 .- 1873-2291. ; 153, s. 305-316
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Journal article (peer-reviewed)abstract
- In the present work we have performed classical molecular dynamics modelling to investigate the effects of different types of force-fields on the stress-strain and yielding behaviours in semi-crystalline lamellar stacked linear polyethylene. To this end, specifically the all-atomic optimized potential for liquid simulations (OPLS-AA) and the coarse-grained united-atom (UA) force-fields are used to simulate the yielding and tensile behaviour for the lamellar separation mode. Despite that the considered samples and their topologies are identical for both approaches, the results show that they predict widely different stress-strain and yielding behaviours. For all UA simulations we obtain oscillating stress-strain curves accompanied by repetitive chain transport to the amorphous region, along with substantial chain slip and crystal reorientation. For the OPLS-AA modelling primarily cavitation formation is observed, with small amounts of chain slip to reorient the crystal such that the chains align in the tensile direction. This force-field dependence is rooted in the lack of explicit H-H and C-H repulsion in the UA approach, which gives rise to underestimated ideal critical resolved shear stress. The computed critical resolved shear stress for the OPLS-AA approach is in good agreement with density functional theory calculations and the yielding mechanisms resemble those of the lamellar separation mode. The disparate energy and shear stress barriers for chain slip of the different models can be interpreted as differently predicted intrinsic activation rates for the mechanism, which ultimately are responsible for the observed diverse responses of the two modelling approaches. © 2018 Elsevier Ltd
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| 3. |
- Adeboye, Peter, 1982, et al.
(author)
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Catabolism of coniferyl aldehyde, ferulic acid and p-coumaric acid by Saccharomyces cerevisiae yields less toxic products
- 2015
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In: Microbial Cell Factories. - : Springer Science and Business Media LLC. - 1475-2859. ; 14:1, s. 149-
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Journal article (peer-reviewed)abstract
- Background: Lignocellulosic substrates and pulping process streams are of increasing relevance to biorefineries for second generation biofuels and biochemical production. They are known to be rich in sugars and inhibitors such as phenolic compounds, organic acids and furaldehydes. Phenolic compounds are a group of aromatic compounds known to be inhibitory to fermentative organisms. It is known that inhibition of Sacchromyces cerevisiae varies among phenolic compounds and the yeast is capable of in situ catabolic conversion and metabolism of some phenolic compounds. In an approach to engineer a S. cerevisiae strain with higher tolerance to phenolic inhibitors, we selectively investigated the metabolic conversion and physiological effects of coniferyl aldehyde, ferulic acid, and p-coumaric acid in Saccharomyces cerevisiae. Aerobic batch cultivations were separately performed with each of the three phenolic compounds. Conversion of each of the phenolic compounds was observed on time-based qualitative analysis of the culture broth to monitor various intermediate and final metabolites. Result: Coniferyl aldehyde was rapidly converted within the first 24 h, while ferulic acid and p-coumaric acid were more slowly converted over a period of 72 h. The conversion of the three phenolic compounds was observed to involved several transient intermediates that were concurrently formed and converted to other phenolic products. Although there were several conversion products formed from coniferyl aldehyde, ferulic acid and p-coumaric acid, the conversion products profile from the three compounds were similar. On the physiology of Saccharomyces cerevisiae, the maximum specific growth rates of the yeast was not affected in the presence of coniferyl aldehyde or ferulic acid, but it was significantly reduced in the presence of p-coumaric acid. The biomass yields on glucose were reduced to 73 and 54 % of the control in the presence of coniferyl aldehyde and ferulic acid, respectively, biomass yield increased to 127 % of the control in the presence of p-coumaric acid. Coniferyl aldehyde, ferulic acid and p-coumaric acid and their conversion products were screened for inhibition, the conversion products were less inhibitory than coniferyl aldehyde, ferulic acid and p-coumaric acid, indicating that the conversion of the three compounds by Saccharomyces cerevisiae was also a detoxification process. Conclusion: We conclude that the conversion of coniferyl aldehyde, ferulic acid and p-coumaric acid into less inhibitory compounds is a form of stress response and a detoxification process. We hypothesize that all phenolic compounds are converted by Saccharomyces cerevisiae using the same metabolic process. We suggest that the enhancement of the ability of S. cerevisiae to convert toxic phenolic compounds into less inhibitory compounds is a potent route to developing a S. cerevisiae with superior tolerance to phenolic compounds.
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| 4. |
- Le Guillou, Y, et al.
(author)
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Highly integrated direct conversion receiver for GSM/GPRS/EDGE with on-chip 84-dB dynamic range continuous-time ΣΔ ADC
- 2005
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In: IEEE Journal of Solid-State Circuits. - 0018-9200. ; 40:2, s. 403-411
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Journal article (peer-reviewed)abstract
- This paper describes a highly digitized direct conversion receiver of a single-chip quadruple-band RF transceiver that meets GSM/GPRS and EDGE requirements. The chip uses an advanced 0.25-mum BiCMOS technology. The I and Q on-chip fifth-order single-bit continuous-time sigma-delta (SigmaDelta) ADC has 84-dB dynamic range over a total bandwidth of +/-135 kHz for an active area of 0.4 mm(2). Hence, most of the channel filtering is realized in a CMOS IC where digital processing-is achieved at a lower cost. The systematic analysis of dc offset at each stage of the design enables to perform the dc offset cancellation loop in the digital domain as well. The receiver operates at 2.7 V with a current consumption of 75 mA. A first-order substrate coupling analysis enables to optimize the floor plan strategy. As a result, the receiver has an area of 1.8 mm(2).
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| 5. |
- Torounidis, Thomas, 1976, et al.
(author)
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Gain and bandwidth characterization in fiber optical parametric amplifiers
- 2006
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In: IEEE Photonics Technology Letters. - 1041-1135 .- 1941-0174. ; 18:24, s. 2578-2580
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Journal article (peer-reviewed)abstract
- The fiber optical parametric amplifier (FOPA) is characterized using a optical time-domain reflectometer-based technique. The measurement technique visualizes how the parametric gain and bandwidth evolves as a function of length. Both gain and bandwidth are measured and compared to theory and a good agreement is found between them, making this technique useful for characterization of FOPAs. The impact of zero dispersion wavelength variations in the fiber and polarization dependence of the measurement technique are also discussed.
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| 6. |
- Gilbert, M. R., et al.
(author)
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Perspectives on multiscale modelling and experiments to accelerate materials development for fusion
- 2021
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In: Journal of Nuclear Materials. - : Elsevier BV. - 0022-3115 .- 1873-4820. ; 554
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Research review (peer-reviewed)abstract
- Prediction of material performance in fusion reactor environments relies on computational modelling, and will continue to do so until the first generation of fusion power plants come on line and allow long-term behaviour to be observed. In the meantime, the modelling is supported by experiments that attempt to replicate some aspects of the eventual operational conditions. In 2019, a group of leading experts met under the umbrella of the IEA to discuss the current position and ongoing challenges in modelling of fusion materials and how advanced experimental characterisation is aiding model improvement. This review draws from the discussions held during that workshop. Topics covering modelling of irradiation-induced defect production and fundamental properties, gas behaviour, clustering and segregation, defect evolution and interactions are discussed, as well as new and novel multiscale simulation approaches, and the latest effort s to link modelling to experiments through advanced observation and characterisation techniques.
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| 7. |
- Xiros, Charilaos, 1973, et al.
(author)
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Toward a sustainable biorefinery using high-gravity technology
- 2017
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In: Biofuels, Bioproducts and Biorefining. - : Wiley. - 1932-1031 .- 1932-104X. ; 11:1, s. 15-27
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Journal article (peer-reviewed)abstract
- The realization of process solutions for a sustainable bioeconomy depends on the efficient processing of biomass. High-gravity technology is one important alternative to realizing such solutions. The aims of this work were to expand the knowledge-base on lignocellulosic bioconversion processes at high solids content, to advance the current technologies for production of second-generation liquid biofuels, to evaluate the environmental impact of the proposed process by using life cycle assessment (LCA), and to develop and present a technically, economically, and environmentally sound process at high gravity, i.e., a process operating at the highest possible concentrations of raw material. The results and opinions presented here are the result of a Nordic collaborative study within the framework of the HG Biofuels project. Processes with bioethanol or biobutanol as target products were studied using wheat straw and spruce as interesting Nordic raw materials. During the project, the main scientific, economic, and technical challenges of such a process were identified. Integrated solutions to these challenges were proposed and tested experimentally, using wheat straw and spruce wood at a dry matter content of 30% (w/w) as model substrates. The LCA performed revealed the environmental impact of each of the process steps, highlighting the importance of the enzyme dose used for the hydrolysis of the plant biomass, as well as the importance of the fermentation yield.
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| 8. |
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| 9. |
- Nigro, Claudio F., Dr.
(author)
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Phase-field modeling of stress-induced precipitation and kinetics in engineering metals
- 2020
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Doctoral thesis (other academic/artistic)abstract
- The formation of brittle compounds in metals operating in corrosive environments can be a tremendous source of embrittlement for industrial structures and such phenomenon is commonly enhanced in presence of stresses. To study this type of microstructural change modeling is preferred to experiment to reduce costs and prevent undesirable environmental impacts. This thesis aims at developing an engineering approach to model stress-induced precipitation, especially near stress concentrators, e.g. crack tips, for multi-phase and polycrystalline metals, with numerical efficiency.In this thesis, four phase-field models are developed and applied on stress-induced hydride precipitation in zirconium and titanium alloys. The energy of the system is minimized through the time-dependent Ginzburg-Landau equation, which provides insights to the kinetics of the phenomenon. In these models, the driving force for precipitation is the coupling between the applied stress and the phase transformation-induced dilatation of the system. Models 1-3 implicitly incorporate near crack-tip stress fields by using linear elastic fracture mechanics so that only the phase-field equation is solved numerically with the finite volume method, reducing the computational costs. Phase transformation is investigated for intragranular, intergranular and interphase cracks in single- and two-phase materials by considering isotropy and some degrees of anisotropy, grain/phase boundary energy, different transition orders and solid solubility limit. Model 4 allows representing anisotropy connected to lattice mismatch and the orientation of the precipitates influenced by the applied stress. The model is employed through the finite element program Abaqus, where the fully coupled thermo-mechanical solving method is applied to the coupled mechanical/phase-field problem. Hydride growth is observed to follow the near-crack tip hydrostatic stress contours and can reach a steady state for specific conditions. The relation between hydride formation kinetics and material properties, and stress relaxation are well-reflected in the results.With the presented approaches, precipitation kinetics including different kinds of defects, multi-phase microstructures, phase/grain boundaries, order transitions and loading modes can be successfully captured with low computational costs. They could therefore contribute to the numerical efficiency of multi-scale environment-assisted embrittlement prediction schemes within commercial software serving engineering projects.
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| 10. |
- Ye, Xinchen
(author)
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Materials Based on Protein Nanofibrils
- 2021
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Doctoral thesis (other academic/artistic)abstract
- Protein nanofibrils (PNFs) prepared from whey protein isolate (WPI) at low pH and elevated temperature were processed into materials, i.e. hydrogels, films, foams, and fibres, for different applications where they could potentially be sustainable alternatives to petroleum-based polymers. WPI was chosen as the starting material due to the high accessibility of whey as an industrial side-stream product from cheese manufacturing, and its ability to easily grow PNFs.PNFs grown in the presence of different metal ions were generally curved and short, and they formed hydrogels, in contrast to the straight ones fibrillated without metal ions. The effect of metal ions with different acidity was systematically studied with respect to fibrillation kinetics and gelation behaviour. The protein fibrillation was accelerated by the addition of metal ions. The strength of the hydrogel increased with increasing acidity of the metal ion at the same ion concentration, as long as the ion did not precipitate as hydroxide/oxide. Protein nanocomposite films were prepared by adding separately grown PNFs into a non-fibrillar protein matrix from the same WPI starting material. The glycerol-plasticized composite films obtained an increased elastic modulus and decreased strain at break with increasing content of PNFs. The produced PNF foams showed high-temperature resistance during aging at 150 °C for as long as one month (maximum testing time), far exceeding the properties of many petroleum-based thermoplastics. The aged foams were also able to retain their properties in different solutions that normally degrade/dissolve protein materials.PNFs were also organized into microfibres using a flow-focusing method. Genipin was added as a natural crosslinker to improve the mechanical properties of the obtained fibre. The crosslinked fibre (using only 2% genipin) obtained a significantly higher stiffness and strength at break as compared to the fibre assembled without genipin.
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