| 1. |
- Erdtman, Edvin, et al.
(författare)
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Computational studies on Schiff-base formation : Implications for the catalytic mechanism of porphobilinogen synthase
- 2011
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Ingår i: Computational and Theoretical Chemistry. - Amsterdam : Elsevier. - 2210-271X .- 2210-2728. ; 963:2-3, s. 479-489
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Tidskriftsartikel (refereegranskat)abstract
- Schiff bases are common and important intermediates in many bioenzymatic systems. The mechanism by which they are formed, however,is dependent on the solvent, pH and other factors. In the present study we have used density functional theory methods in combination with appropriate chemical models to get a better understanding of the inherent chemistry of the formation of two Schiff bases that have been proposed to be involved in the catalytic mechanism of porphobilinogensynthase (PBGS), a key enzyme in the biosynthesis of porphyrins. More specifically, we have investigated the uncatalysed reaction of its substrate 5-aminolevulinic acid (5-ALA) with a lysine residue for theformation of the P-site Schiff base, and as possibly catalysed by the second active site lysine, water or the 5-ALA itself. It is found that cooperatively both the second lysine and the amino group of the initial 5-ALA itself are capable of reducing the rate-limiting energy barrier to14.0 kcal mol-1. We therefore propose these to be likely routes involved in the P-site Schiff-base formation in PBGS.
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| 2. |
- McGreevy, Paul, et al.
(författare)
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Problems at the human-horse interface and prospects for smart textile solutions
- 2014
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Ingår i: Journal of Veterinary Behavior: Clinical Applications and Research. - : Elsevier BV. - 1558-7878 .- 1878-7517. ; 9:1, s. 34-42
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Tidskriftsartikel (refereegranskat)abstract
- The significant potential for so-called “smart textiles” in the design of the next generation of devices that measure pressure, tension, moisture, and heat at the humanehorse interface is discussed in this article. Research techniques from theoretical and experimental physics laboratories, combined with wireless technology, can be readily adapted to measure and store metrics for numerous variables in equine structure and function. Activities, such as breathing, the extension and flexion of joints, limb kinematics, and cardiac function, can be logged as indicators of physiological and behavioral conditioning (training). Such metrics may also, one day, support veterinary diagnostics but also play a role in safeguarding sporthorse welfare, especially in elite contexts where the horse may be pushed to its functional limits. As such, they are likely to emerge as an area of great interest to equitation and welfare scientists. It is important to note that smart textiles sense and react to exogenous stimuli via integrated sensors. So, beyond the equitation science laboratory, the emergence of polymers and smart materials may enhance the effectiveness of, or challenge us to completely rethink, traditional items of saddlery, thus improving equitation. The integration of smart textiles in all sorts of extant and emergent equipment for everyday equestrians could, in the future, lead to equipment that responds appropriately to the demands of equitation in its various forms. Rethinking equitation through physics and the use of smart textiles seems to have merit in that it is a novel means of both investigating and addressing problems that compromise the welfare and performance of horses. The purpose of this article is to envision the use of smart textiles in research, clinical, equestrian, and horse care contexts.
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| 3. |
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| 4. |
- Börjesson, Anders, et al.
(författare)
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First Principles Studies of the Effect of Nickel Carbide Catalyst Composition on Carbon Nanotube Growth
- 2010
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society. - 1932-7447 .- 1932-7455. ; 114:42, s. 18045-18050
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Tidskriftsartikel (refereegranskat)abstract
- Density functional theory calculations were used to investigate the stability of single-walled carbon nanotubes (CNTs) attached to nanoparticles. The total energies and the adhesion energies between the CNTs and the nanoparticles were calculated for systems where the nanoparticles were either pure Ni or Ni carbide. It was found that the adhesion between the CNT and a pure Ni cluster is stronger than between the same CNT and a Ni carbide cluster although the energy difference was small compared to the total adhesion energies. This adhesion strength implies that CNTs are likely to remain attached to both pure Ni and Ni carbide clusters and that either pure Ni or Ni carbide clusters may be docked onto the open CNT ends to achieve continued growth or electronic contacts between CNTs and electrode materials. The system with a CNT attached to a pure Ni cluster was found to be energetically favored compared to a system containing the same CNT attached to a Ni carbide. The difference in total energy implies that a CNT should act as a sink for C atoms dissolved in the Ni carbide cluster, which means that the dissolved C atoms will be drained from the cluster, yielding a pure metal in the zero Kelvin thermodynamic limit. It is argued that this draining procedure is likely to occur even if carbon is added to the cluster at a proper rate, for example, during CNT growth.
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| 5. |
- Meiling, Pär, 1960, et al.
(författare)
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Physical planning of transport of dangerous goods in urban context as information environment
- 2021
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Ingår i: The 18th Scandinavian Workshop on E-Government (SWEG) 2021.
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- The purpose of this research in progress is to explore the process of physical planning related to transport of dangerous goods in the City of Gothenburg (CoG) in Sweden. We have identified actors involved, some of their conflicts of interest, and challenges discernable in the planning process and in external yet related activities. Such activities are transportation of dangerous goods itself, and its supervisory control. Qualitative data in terms of written documentation from the detailed plan for transport of dangerous goods in CoG, and transcriptions of interviews have been analyzed. The ontology of the planning process, in terms of internal and external actors, activities, documentation, including legal frameworks, and issues such as access to information, information sharing, and information quality, indicate that the process can be seen as an information environment (Magoulas and Pessi, 1998; Hugosson, Magoulas, and Pessi, 2011). In the next step, the authors intend to expand the research work, and to conceptualize the planning process as an information environment. Stimulated by the idea of possible similarities between the planning process and large architectural design projects, the information environment is planned to be studied as form, context, and temporality (Boland, et al., 2008 and 2020). The research relates to the zero vision in traffic and a safer society (Trafikutskottet, 1998), strategy for research and development - Investing in knowledge for a safer society (MSB 2019), SDG 11 Sustainable cities and communities, and to the Sendai Framework for Disaster Risk Reduction 2015-2030. This paper reports on research executed within the transdisciplinary research project Transparent information management and collaboration for increased safety in the transport of dangerous goods (TISS, 2016-2021).
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| 6. |
- Bengtsson, Anders, 1988, et al.
(författare)
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Counterterms in gravity in the light-front formulation and a D=2 conformal-like symmetry in gravity
- 2013
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Ingår i: Journal of High Energy Physics. - : Springer Science and Business Media LLC. - 1029-8479 .- 1126-6708. ; 58:5-6, s. 485-501
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Tidskriftsartikel (refereegranskat)abstract
- In this paper we discuss gravity in the light-front formulation (light-cone gauge) and show how possible counterterms arise. We find that Poincare invariance is not enough to find the three-point counterterms uniquely. Higher-spin fields can intrude and mimic three-point higher derivative gravity terms. To select the correct term we have to use the remaining reparametrization invariance that exists after the gauge choice. We finally sketch how the corresponding programme for N = 8 Supergravity should work.
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| 7. |
- Becker, Simon, et al.
(författare)
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Spectral characterization of magic angles in twisted bilayer graphene
- 2021
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Ingår i: Physical Review B. - 2469-9950. ; 103:16
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Tidskriftsartikel (refereegranskat)abstract
- Twisted bilayer graphene (TBG) has been experimentally observed to exhibit almost flat bands when the twisting occurs at certain magic angles. In this Letter we show that in the approximation of vanishing AA coupling, the magic angles (at which there exist entirely flat bands) are given as the eigenvalues of a non-Hermitian operator, and that all bands start squeezing exponentially fast as the angle θ tends to 0. In particular, as the interaction potential changes, the dynamics of magic angles involves the nonphysical complex eigenvalues. Using our new spectral characterization, we show that the equidistant scaling of inverse magic angles is special for the choice of tunneling potentials in the continuum model, and is not protected by symmetries. While we also show that the protection of zero-energy states holds in the continuum model as long as particle-hole symmetry is preserved, we observe that the existence of flat bands and the exponential squeezing are special properties of the chiral model.
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| 8. |
- Jiang, A., et al.
(författare)
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Theoretical study of the thermal behaviour of free and alumina-supported Fe-C nanoparticles
- 2007
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Ingår i: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 75:20
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Tidskriftsartikel (refereegranskat)abstract
- The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular-dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We observe that the presence of the substrate raises the melting temperature of medium and large Fe1-xCx nanoparticles (x=0-0.16, N=80-1000, nonmagic numbers) by 40-60 K; it also plays an important role in defining the ground state of smaller Fe nanoparticles (N=50-80). The main focus of our study is the investigation of Fe-C phase diagrams as a function of the nanoparticle size. We find that as the cluster size decreases in the 1.1-1.6-nm-diameter range, the eutectic point shifts significantly not only toward lower temperatures, as expected from the Gibbs-Thomson law, but also toward lower concentrations of C. The strong dependence of the maximum C solubility on the Fe-C cluster size may have important implications for the catalytic growth of carbon nanotubes by chemical-vapor deposition.
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| 9. |
- Larsson, Peter, 1979-, et al.
(författare)
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Calculating carbon nanotube–catalyst adhesion strengths
- 2007
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 75:11
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Tidskriftsartikel (refereegranskat)abstract
- Density-functional theory is used to assess the validity of modeling metal clusters as single atoms or rings of atoms when determining adhesion strengths between clusters and single-walled carbon nanotubes (SWNTs). Representing a cluster by a single atom or ring gives the correct trends in SWNT-cluster adhesion strengths (Fe ≈ Co > Ni), but the single-atom model yields incorrect minimum-energy structures for all three metals. We have found that this is because of directional bonding between the SWNT end and the metal cluster, which is captured in the ring model but not by the single atom. Hence, pairwise potential models that do not describe directional bonding correctly, and which are commonly used to study these systems, are expected to give incorrect minimum-energy structures.
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| 10. |
- Mustafa, Dawan, 1985, et al.
(författare)
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The BGK Equation as the Limit of anN-Particle System
- 2020
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Ingår i: Journal of Statistical Physics. - : Springer Science and Business Media LLC. - 0022-4715 .- 1572-9613. ; 181, s. 715-737
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Tidskriftsartikel (refereegranskat)abstract
- The spatially homogeneous BGK equation is obtained as the limit of a model of a many particle system, similar to Mark Kac's charicature of the spatially homogeneous Boltzmann equation.
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