| 1. |
- Söderlind, P., et al.
(författare)
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Prediction of the new efficient permanent magnet SmCoNiFe3
- 2017
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Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 96:10
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Tidskriftsartikel (refereegranskat)abstract
- We propose a new efficient permanent magnet, SmCoNiFe3, which is a development of the well-known SmCo5 prototype. More modern neodymium magnets of the Nd-Fe-B type have an advantage over SmCo5 because of their greater maximum energy products due to their iron-rich stoichiometry. Our new magnet, however, removes most of this disadvantage of SmCo5 while preserving its superior high-temperature efficiency over the neodymium magnets. We show by means of first-principles electronic-structure calculations that SmCoNiFe3 has very favorable magnetic properties and could therefore potentially replace SmCo5 or Nd-Fe-B types in various applications.
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| 2. |
- Jirholt, P., et al.
(författare)
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A central core structure in an antibody variable domain determines antigen specificity
- 2001
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Ingår i: Protein Engineering. - : Oxford University Press (OUP). - 1460-213X. ; 14:1, s. 67-74
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Tidskriftsartikel (refereegranskat)abstract
- Antibody binding sites provide an adaptable surface capable of interacting with essentially any molecular target. Using CDR shuffling, residues important for the assembly of mucin-1 specific paratopes were defined by random recombination of the complementarity determining regions derived from a set of mucin-1 specific clones, previously selected from an antibody fragment library. It was found that positions 33 and 50 in the heavy chain and 32, 34, 90, 91 and 96 in the light chain were conserved in many of the clones. These particular residues seem to be located centrally in the binding site as indicated by a structure model analysis. The importance of several of these conserved residues was supported by their presence in a mouse monoclonal antibody with a known structure and the same epitope specificity. Several of these corresponding residues in the mouse monoclonal antibody are known to interact with the antigen. In conclusion, critical residues important for maintaining a human antigen-specific binding site during the process of in vitro antibody evolution were defined. Furthermore, an explanation for the observed restricted germline gene usage in certain antibody responses against protein epitopes is provided.
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| 3. |
- Jirholt, P., et al.
(författare)
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Exploiting sequence space : Shuffling in vivo formed complementarity determining regions into a master framework
- 1998
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Ingår i: Gene. - 0378-1119. ; 215:2, s. 471-476
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Tidskriftsartikel (refereegranskat)abstract
- A novel approach in molecular design is presented, where in vivo formed complementarity determining regions (CDR) from antibody genes were shuffled into a specific framework region. A synthetic gene library of soluble VH-fragments was created and the complexity of the library was determined by sequencing. The synthetic genes were diverse and contained random combinations of CDR from different germlines. All CDR were randomised in one step and by using in vivo formed CDR, the length, sequence and combination were varied simultaneously.
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| 4. |
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| 5. |
- Landa, A., et al.
(författare)
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Ab initio study of advanced metallic nuclear fuels for fast breeder reactors
- 2012
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Ingår i: Actinides And Nuclear Energy Materials. - : Materials Research Society. - 9781605114217 ; , s. 67-78
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Konferensbidrag (refereegranskat)abstract
- Density-functional formalism is applied to study the ground state properties of γ-U-Zr and γ-U-Mo solid solutions. Calculated heats of formation are compared with CALPHAD assessments. We discuss how the heat of formation in both alloys correlates with the charge transfer between the alloy components. The decomposition curves for γ-based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the γ-UZr2 compound against the α-Zr (hcp) structure due to increase of Zr d-band occupancy by the addition of U to Zr. We discuss how the specific behavior of the electronic density of states in the vicinity of the Fermi level promotes the stabilization of the U2Mo compound. The mechanism of possible Am redistribution in the U-Zr and U-Mo fuels is also discussed.
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| 6. |
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| 7. |
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| 8. |
- Nordström, Lars, et al.
(författare)
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Spin-orbit coupling in the actinide elements : A critical evaluation of theoretical equilibrium volumes
- 2001
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 63:3, s. 035103-
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Tidskriftsartikel (refereegranskat)abstract
- The difficulty of converging the contribution of the spin-orbit interaction to the total energy within an ls basis in actinide electronic structure calculations is discussed in detail. In particular, it is demonstrated that the source of the poor convergence is the treatment of the actinide 6p states. The limitation of the standard approach to relativity in full potential methods is manifested in muffin-tin based methods by a dependence of the total energy on the choice of muffin-tin radius. Despite this limitation it is found that structural phase stabilities are not affected, nor are pressure induced phase transitions. In order to treat the relativistic spin-orbit coupling in as large a part of space as possible one should, in muffin-tin based calculations, use a radius that is touching, or near touching, for all calculated volumes.
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| 9. |
- Söderlind, E., et al.
(författare)
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Molecular Mobility and Order of Didodecyldimethylammonium Chloride Adsorbed on Silica Particles from 2H Nuclear Spin Relaxation
- 1994
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Ingår i: Langmuir. - : American Chemical Society (ACS). - 0743-7463 .- 1520-5827. ; 10:3, s. 890-898
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Tidskriftsartikel (refereegranskat)abstract
- Didodecyldimethylammonium chloride (DDAC) was adsorbed onto two different silicas with different particle radii at pH 10. Bulk adsorption studies for Cab-O-Sil M5 suggest that the surfactant forms a complete bilayer on the solid surface, as judged from the observed plateau adsorption level (Γ = 1.25 mmol/g) and the calculated surface density. In order to further elucidate the structure and dynamics of the adsorbed surfactant, 2H NMR studies on selectively labeled DDAC (DDAC-d6, deuterium labeled in the nitrogen bound methyls) were undertaken. Spectra and spin relaxation parameters were recorded for the surfactant adsorbed on silica, in reference to those for DDAC-d6 dispersed in water and in lamellar liquid crystals. These studies reveal that the exchange between the solid surface and solution is slow on the pertinent NMR time scale. For DDAC-d6 adsorbed on large particles a quadrupole splitting corresponding to an order parameter of SDF = 0.0156 is clearly visible. Longitudinal (T1) spin relaxation measurements at different temperatures are consistent with a higher degree of motional constraints in the adsorbed state, as compared to the dissolved state. Transverse (T2) spin relaxation measurements and the observed deuterium bandshapes point to the existence of modes of slow molecular motions. An attempt was made to characterize these slow motions further, by studying the dependence of T2θ on the pulse dispersion in the quadrupolar CPMG (Q-CPMG) pulse sequence. The correlation time for slow molecular motions so-obtained suggests that additional modes of slow motions are more important for adsorbed DDAC-d6 than for aggregates in solution, the most likely candidate being related to motions caused by a mismatch of the preferred structure of the surfactant bilayer and the silica surface.
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| 10. |
- Zhang, Wennan, et al.
(författare)
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Process simulation of circulating fluidized beds with combustion/gasification of biomass.
- 2002
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Ingår i: Twelfth European Biomass Conference - Biomass for Energy, Industry and Climate Protection. - Florence : ETA. - 889004425X ; , s. 1503-
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Konferensbidrag (refereegranskat)abstract
- This paper briefly presents the work carried out for the 4th framework Joule project under the contract JOR3CT980306. The project is to build up an integrated mathematical model to predict reactor performance of biomass circulating fluidized bed boiler/gasifier when reactor design, operating conditions and fuel properties are defined. For CFB boilers, the sub-models of combustion, heat transfer, ash deposition on a heat transfer surface and NOx/N2O emission have been developed, and evaluated against the 12 MW Chalmers CFB boiler. For CFB gasifiers, the sub-models of gasification, heat transfer, NH3/HCN emission, alkali ash and tar emissions from the gasifiers are developed. The results have been checked on Sanya 6MW industrial biomass CFB gasifier.
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