Equilibrium Clusters in Concentrated Lysozyme Protein Solutions

We have studied the structure of salt-free lysozyme at 293 K and pH 7.8 using molecular simulations and experimental SAXS effective potentials between proteins at three volume fractions, 0.012, 0.033, and 0.12. We found that the structure of lysozyme near physiological conditions strongly depends on the volume fraction of proteins. The studied lysozyme solutions are dominated by monomers only for <0.012; for the strong dilution 70% of proteins are in a form of monomers. For 0.033 only 20% of proteins do not belong to a cluster. The clusters are mainly elongated. For 0.12 almost no individual particles exits, and branched, irregular clusters of large extent appear. Our simulation study provides new insight into the formation of equilibrium clusters in charged protein solutions near physiological conditions

Transport analysis of K+ production in proton-nucleus reactions

The production of $K^+$ mesons in proton-nucleus collisions from 1.0 to 2.3 GeV is analyzed with respect to one-step nucleon-nucleon $(NN\to N Y K^+$) and two-step $\Delta$-nucleon $(\Delta N \to K^+ Y N$) or pion-nucleon $(\pi N \to K^+ Y$) production channels on the basis of a coupled-channel transport approach (CBUU) including the kaon final-state-interactions (FSI). Momentum-dependent potentials for the nucleon, hyperon and kaon in the final state are included as well as $K^+$ elastic rescattering in the target nucleus. The transport calculations are compared to the experimental $K^+$ spectra taken at COSY-J\"ulich. Our systematic analysis of $K^+$ spectra from $^{12}C$, $^{63}Cu$, $^{107}Ag$ and $^{197}Au$ targets as well as their momentum differential ratios gives a repulsive $K^+$ potential of $20\pm 5$ MeV at normal nuclear matter density.Comment: 7 pages, 5 figures, submitted to Eur. Phys. J.

Self-assembly of like-charged nanoparticles into microscopic crystals

Like-charged nanoparticles, NPs, can assemble in water into large, faceted crystals, each made of several million particles. These NPs are functionalized with mixed monolayers comprising ligands terminating in carboxylic acid group ligands as well as positively charged quaternary ammonium ligands. The latter groups give rise to electrostatic interparticle repulsions which partly offset the hydrogen bonding between the carboxylic acids. It is the balance between these two interactions that ultimately enables self-assembly. Depending on the pH, the particles can crystallize, form aggregates, remain unaggregated or even-in mixtures of two particle types-can choose whether to crystallize with like-charged or oppositely charged particles.open

Self-assembly of like-charged nanoparticles into microscopic crystals

Like-charged nanoparticles, NPs, can assemble in water into large, faceted crystals, each made of several million particles. These NPs are functionalized with mixed monolayers comprising ligands terminating in carboxylic acid group ligands as well as positively charged quaternary ammonium ligands. The latter groups give rise to electrostatic interparticle repulsions which partly offset the hydrogen bonding between the carboxylic acids. It is the balance between these two interactions that ultimately enables self-assembly. Depending on the pH, the particles can crystallize, form aggregates, remain unaggregated or even-in mixtures of two particle types-can choose whether to crystallize with like-charged or oppositely charged particles.open

Adventures of a tidally induced bar

Using N-body simulations, we study the properties of a bar induced in a discy dwarf galaxy as a result of tidal interaction with the Milky Way. The bar forms at the first pericentre passage and survives until the end of the evolution at 10 Gyr. Fourier decomposition of the bar reveals that only even modes are significant and preserve a hierarchy so that the bar mode is always the strongest. They show a characteristic profile with a maximum, similar to simulated bars forming in isolated galaxies and observed bars in real galaxies. We adopt the maximum of the bar mode as a measure of the bar strength and we estimate the bar length by comparing the density profiles along the bar and perpendicular to it. The bar strength and the bar length decrease with time, mainly at pericentres, as a result of tidal torques acting at those times and not to secular evolution. The pattern speed of the bar varies significantly on a time-scale of 1 Gyr and is controlled by the orientation of the tidal torque from the Milky Way. The bar is never tidally locked, but we discover a hint of a 5/2 orbital resonance between the third and fourth pericentre passage. The speed of the bar decreases in the long run so that the bar changes from initially rather fast to slow in the later stages. The boxy/peanut shape is present for some time and its occurrence is preceded by a short period of buckling instability

Influence of activated carbon surface oxygen functionalities on SO2 physisorption – Simulation and experiment

The influence of the gradual oxidation of carbons on SO2 physisorption was studied, by comparison of experimental and simulated SO2 adsorption isotherms. The results confirmed a significant impact of surface groups on the SO2 adsorption. The simulations also revealed a similar, to that observed experimentally, effect of the increase in the percentage of the smallest micropores on adsorption isotherms. The isotherms were analysed using the CMMS model. The conclusion is that this model seems to be a good and sensitive tool for studying SO2 physisorption mechanism since a very good qualitative agreement between the experimental and simulated data was observed