| 1. |
- Zhang, Xiang, et al.
(författare)
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Identification of discriminating metabolic pathways and metabolites in human PBMCs stimulated by various pathogenic agents
- 2018
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Ingår i: Frontiers in Physiology. - : Frontiers Media SA. - 1664-042X. ; 9:FEB
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Tidskriftsartikel (refereegranskat)abstract
- Immunity and cellular metabolism are tightly interconnected but it is not clear whether different pathogens elicit specific metabolic responses. To address this issue, we studied differential metabolic regulation in peripheral blood mononuclear cells (PBMCs) of healthy volunteers challenged by Candida albicans, Borrelia burgdorferi, lipopolysaccharide, and Mycobacterium tuberculosis in vitro. By integrating gene expression data of stimulated PBMCs of healthy individuals with the KEGG pathways, we identified both common and pathogen-specific regulated pathways depending on the time of incubation. At 4 h of incubation, pathogenic agents inhibited expression of genes involved in both the glycolysis and oxidative phosphorylation pathways. In contrast, at 24 h of incubation, particularly glycolysis was enhanced while genes involved in oxidative phosphorylation remained unaltered in the PBMCs. In general, differential gene expression was less pronounced at 4 h compared to 24 h of incubation. KEGG pathway analysis allowed differentiation between effects induced by Candida and bacterial stimuli. Application of genome-scale metabolic model further generated a Candida-specific set of 103 reporter metabolites (e.g., desmosterol) that might serve as biomarkers discriminating Candida-stimulated PBMCs from bacteria-stimuated PBMCs. Our analysis also identified a set of 49 metabolites that allowed discrimination between the effects of Borrelia burgdorferi, lipopolysaccharide and Mycobacterium tuberculosis. We conclude that analysis of pathogen-induced effects on PBMCs by a combination of KEGG pathways and genome-scale metabolic model provides deep insight in the metabolic changes coupled to host defense.
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| 2. |
- A Asif, Farazee M, 1980-, et al.
(författare)
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Performance analysis of the closed loop supply chain
- 2012
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Ingår i: Journal of Remanufacturing. - Germany : Springer Science and Business Media LLC. - 2210-4690. ; 2:4
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Tidskriftsartikel (refereegranskat)abstract
- PurposeThe question of resource scarcity and emerging pressure of environmental legislations has brought a new challenge for the manufacturing industry. On the one hand, there is a huge population that demands a large quantity of commodities; on the other hand, these demands have to be met by minimum resources and pollution. Resource conservative manufacturing (ResCoM) is a proposed holistic concept to manage these challenges. The successful implementation of this concept requires cross functional collaboration among relevant fields, and among them, closed loop supply chain is an essential domain. The paper aims to highlight some misconceptions concerning the closed loop supply chain, to discuss different challenges, and in addition, to show how the proposed concept deals with those challenges through analysis of key performance indicators (KPI).MethodsThe work presented in this paper is mainly based on the literature review. The analysis of performance of the closed loop supply chain is done using system dynamics, and the Stella software has been used to do the simulation. Findings The results of the simulation depict that in ResCoM; the performance of the closed loop supply chain is much enhanced in terms of supply, demand, and other uncertainties involved. The results may particularly be interesting for industries involved in remanufacturing, researchers in the field of closed loop supply chain, and other relevant areas. Originality The paper presented a novel research concept called ResCoM which is supported by system dynamics models of the closed loop supply chain to demonstrate the behavior of KPI in the closed loop supply chain.
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| 3. |
- Adane, Tigist Fetene, et al.
(författare)
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System dynamics analysis of energy usage : Case studies in automotive manufacturing
- 2012
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Ingår i: SPS12 conference proceedings. ; , s. 1-9
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Konferensbidrag (refereegranskat)abstract
- Our life is strongly linked with the usage of natural resources. Energy is a necessity in everyday life and is often generated using non-renewable natural resources which are finite. Energy consumption in manufacturing industry is increasing and the way it is consumed is not sustainable. There is great concern about minimizing consumption of energy in manufacturing industry to sustain the natural carrying capacity of the ecosystem. This is one of the challenges in today’s industrial world.In this paper two case studies have been carried out in crankshaft machining and cylinder head casting processes. The outcome of this research enables the company to identify potential avenues to optimize energy usage and offers a decision support tool.
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| 4. |
- Ahn, Myeonghwan, et al.
(författare)
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Flow and Near-field Pressure Fluctuations of Twin Square Jets
- 2021
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Ingår i: AIAA Propulsion and Energy Forum, 2021. - Reston, Virginia : American Institute of Aeronautics and Astronautics Inc, AIAA.
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Konferensbidrag (refereegranskat)abstract
- We aim to investigate the aerodynamic and acoustics characteristics of a twin square jet using an implicit Large Eddy Simulation (ILES). A screeching cold jet condition, a nozzle pressure ratio (NPR) of 3.0, is considered to simulate a coupled twin-jet. A second-order central scheme with a modified version of Jameson’s artificial dissipation is adopted to damp numerical oscillations and to mimic the effect of small-scale turbulence without an explicit subgrid-scale (SGS) model. Numerical results show that the overall trends of time-averaged streamwise velocity profiles are similar to the experimental data, with the largest differences observed at locations associated with the presence of the shock-cell structures. A detailed investigation of the flow fluctuations in jet shear layers is performed. The amplitude of the velocity fluctuations is highly dependent on the location of the shear layers with respect to the twin-jet configuration (upper, lateral, or inner). The coupling mode of twin jets associated with the screech tone is determined as a symmetrical flapping mode be a two-points spacetime cross-correlation analysis. The overall trends of near-field pressure fluctuation spectra by LES agree well with the experimental results in both upstream and downstream regions. Near-field pressure fluctuation spectra by ILES agree well with the experimentally obtained spectra at different locations in the nozzle exit plane as well as at several downstream locations in the near-field acoustic region. The highest screech tone is observed at the inter-nozzle region where superposition of in-phase waves and standing waves are found. Fourier phase and amplitude fields at the fundamental frequency also confirm the symmetrical flapping mode of the twin jets by showing in-phase relations of hydrodynamic/acoustic waves and noise directivities.
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| 5. |
- Bruederle, Daniel, et al.
(författare)
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A comprehensive workflow for general-purpose neural modeling with highly configurable neuromorphic hardware systems
- 2011
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Ingår i: Biological Cybernetics. - : Springer Science and Business Media LLC. - 0340-1200 .- 1432-0770. ; 104:4-5, s. 263-296
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Tidskriftsartikel (refereegranskat)abstract
- In this article, we present a methodological framework that meets novel requirements emerging from upcoming types of accelerated and highly configurable neuromorphic hardware systems. We describe in detail a device with 45 million programmable and dynamic synapses that is currently under development, and we sketch the conceptual challenges that arise from taking this platform into operation. More specifically, we aim at the establishment of this neuromorphic system as a flexible and neuroscientifically valuable modeling tool that can be used by non-hardware experts. We consider various functional aspects to be crucial for this purpose, and we introduce a consistent workflow with detailed descriptions of all involved modules that implement the suggested steps: The integration of the hardware interface into the simulator-independent model description language PyNN; a fully automated translation between the PyNN domain and appropriate hardware configurations; an executable specification of the future neuromorphic system that can be seamlessly integrated into this biology-to-hardware mapping process as a test bench for all software layers and possible hardware design modifications; an evaluation scheme that deploys models from a dedicated benchmark library, compares the results generated by virtual or prototype hardware devices with reference software simulations and analyzes the differences. The integration of these components into one hardware-software workflow provides an ecosystem for ongoing preparative studies that support the hardware design process and represents the basis for the maturity of the model-to-hardware mapping software. The functionality and flexibility of the latter is proven with a variety of experimental results.
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| 6. |
- Cimpoesu, Fanica, et al.
(författare)
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Disorder, exchange and magnetic anisotropy in the room-temperature molecular magnet V[TCNE](x) - A theoretical study
- 2014
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 91, s. 320-328
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Tidskriftsartikel (refereegranskat)abstract
- We report quantum chemical calculations to address yet unresolved and puzzling questions regarding the structural and magnetic disorder of V[TCNE](x) (TCNE = tetracyanoethylene, x similar to 2), the first room-temperature molecule-based magnet. Starting from an ideal lattice model, containing TCNE ligands either tetra- or bi-connected to vanadium(II) ions, we identify the key sources of structural disorder, explaining the amorphousness and non-stoichiometric nature of V[TCNE](x). The proposed model is prone to static disorder in terms of the bulk distribution of the tetra-connected TCNE species and to dynamic effects due to the relative rotational freedom of the bi-connected TCNE moieties. Density functional theory (DFT) calculations of the model system with rotated TCNE molecules show a rough energy landscape, consistent with the presence of magnetic irreversibilities in the system. The broken symmetry DFT approach evidences ferrimagnetic spin orientation for all TCNE configurations, ruling out the spin glass model. Multiconfigurational calculations with additional spin-orbit interaction allow for the account of the single-ion-anisotropy of the V(II) ions in different environments. We determine a small uniform zero-field-splitting (D-c = -0.03 K) of the bulk as well as a sizeable random anisotropy (D-r = 0.56 K) due to TCNE vacancies. We clarify the interplay of ferrimagnetism and random magnetic anisotropy in this system, which favours correlated sperimagnetic and not spin glass behaviour, in agreement with puzzling experimental data. Our approach goes beyond the material of interest here, as it can be applied to other disordered molecular magnets by correlating the sources of disorder with their effects on the magnetic properties.
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| 7. |
- Fougeres, Chloe, et al.
(författare)
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Search for Na-22 in novae supported by a novel method for measuring femtosecond nuclear lifetimes
- 2023
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Ingår i: Nature Communications. - : Springer Nature. - 2041-1723. ; 14:1
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Tidskriftsartikel (refereegranskat)abstract
- Classical novae are thermonuclear explosions in stellar binary systems, and important sources of Al-26 and Na-22. While ? rays from the decay of the former radioisotope have been observed throughout the Galaxy, Na-22 remains untraceable. Its half-life (2.6 yr) would allow the observation of its 1.275 MeV ?-ray line from a cosmic source. However, the prediction of such an observation requires good knowledge of its nucleosynthesis. The Na-22(p, ?)Mg-23 reaction remains the only source of large uncertainty about the amount of Na-22 ejected. Its rate is dominated by a single resonance on the short-lived state at 7785.0(7) keV in Mg-23. Here, we propose a combined analysis of particle-particle correlations and velocity-difference profiles to measure femtosecond nuclear lifetimes. The application of this method to the study of the Mg-23 states, places strong limits on the amount of Na-22 produced in novae and constrains its detectability with future space-borne observatories. The authors report a particle-particle correlation and velocity-difference profile method to measure nuclear lifetime. The results obtained for excited states of 23Mg are used to constrain the production of 22Na in the astrophysical novae explosions.
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| 8. |
- Frecus, Bogdan, et al.
(författare)
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Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE] (x)
- 2014
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Ingår i: Theoretical Chemistry accounts. - : Springer Science and Business Media LLC. - 1432-881X .- 1432-2234. ; 133:5, s. 1470-
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Tidskriftsartikel (refereegranskat)abstract
- We report quantum chemical calculations providing the exchange coupling constants of the V[TCNE](2) model system, describing the amorphous room temperature molecular magnet V[TCNE] (x) (TCNE = tetracyanoethylene, x similar to 2). The geometry is optimized for the ideal lattice using density functional theory (DFT) calculations with periodic boundary conditions. Broken-symmetry DFT calculations indicate antiparallel spin alignment resulting in ferrimagnetic ordering, but heavily overestimate the value of the exchange coupling. Better estimates of the exchange coupling parameters between the V(II) ion and the [TCNE](-) anionic radical are obtained by means of multiconfigurational calculations performed on smaller molecular models cut from the optimized crystal lattice. Complete active space self-consistent field and multireference second-order perturbation theory calculations provide the sign and the strength of the nearest-neighbor as well as next-nearest-neighbor interactions along all three crystallographic directions. We are able to explain also intuitively the mechanism for antiferromagnetic spin coupling in terms of the superexchange pathways, discussing the role of the main four types of contributions to superexchange. Moreover, we clarify the influence of the transition metal ion on the strength of the exchange interaction and on the critical temperature for long-range ferrimagnetic ordering.
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| 9. |
- Oprea, Corneliu I., et al.
(författare)
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Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes
- 2013
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Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 111:9-11, s. 1526-1538
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Tidskriftsartikel (refereegranskat)abstract
- We report density functional theory (DFT) calculations providing the infrared and Raman spectra of [Ru(II)(bpy)(3-n)(dcbpy)(n)](2+) and [Rh(III)(bpy)(3-n)(dcbpy)(n)](3+) complexes, where bpy = 2,2-bipyridyl, dcbpy = 4,4-dicarboxy-2,2-bipyridyl, and n = 0, 1, 2, 3, studied in the context of dye-sensitised solar cells. We compare and contrast the role of the metallic ion and of the COOH groups on the vibration and phosphorescence properties of these complexes. The vibrational spectra are not very sensitive to the replacement of the metal ion, but the presence of carboxyl groups leads to a richer spectrum due to the additional bands caused by the COOH groups. Comparison with the limited experimental data available allowed the assignment of the Raman bands. The calculated phosphorescence lifetimes suffer only modest changes when the COOH groups are introduced but vary significantly when changing the metal ion, being two orders of magnitude larger for Rh(III) than for the Ru(II) complexes.
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| 10. |
- Oprea, Corneliu I., et al.
(författare)
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DFT calculations of a Metal-TCNE complex
- 2007
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Ingår i: Six International Conference of the Balkan Physical Union. - : AIP. - 9780735404045 ; , s. 716-716
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Konferensbidrag (refereegranskat)abstract
- For V[TCNE](x) y(solvent) (TCNE = tetracyanoethylene), the first room-temperature molecular magnet, the mechanism for the strong exchange coupling in the family M[TCNE](x) y(solvent) has remained an open question. hi an attempt to understand the magnetic ordering in these systems we performed density functional theory calculations on a six coordinated vanadium complex with four TCNE molecules. For this model system we find that the ferrimagnetic spin configuration is energetically more favorable and that the highest single-occupied orbital has pi* character.
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