21. Packing patterns of silica nanoparticles on surfaces of armored polystyrene latex particlesSara Fortuna, Catheline A. L. Colard, Stefan A. F. Bon, Alessandro Troisi, 2009, original scientific article Abstract: Fascinating packing patterns of identical spherical and discotic objects on curved surfaces occur readily in nature and science. Examples include C60 fullerenes,(1, 2)13-atom cuboctahedral metal clusters,(3) and S-layer proteins on outer cell membranes.(4) Numerous situations with surface-arranged objects of variable size also exist, such as the lenses on insect eyes, biomineralized shells on coccolithophorids,(5) and solid-stabilized emulsion droplets(6) and bubbles.(7) The influence of size variations on these packing patterns, however, is studied sparsely. Here we investigate the packing of nanosized silica particles on the surface of polystyrene latex particles fabricated by Pickering miniemulsion polymerization of submicrometer-sized armored monomer droplets. We are able to rationalize the experimental morphology and the nearest-neighbor distribution with the help of Monte Carlo simulations. We show that broadening of the nanoparticle size distribution has pronounced effects on the self-assembled equilibrium packing structures, with original 12-point dislocations or grain-boundary scars gradually fading out.
Keywords: packing patterns, silica, simulation, Monte Carlo, order, disorder, transition, armored particles, nanoparticles, Pickering emulsion
Published in RUNG: 10.10.2016; Views: 4628; Downloads: 0
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22. Atomically resolved dealloying of structurally ordered Pt nanoalloy as an oxygen reduction reaction electrocatalystAndraž Pavlišič, Primož Jovanovič, Vid Simon Šelih, Martin Šala, Marjan Bele, Goran Dražić, Iztok Arčon, Samo B. Hočevar, Anton Kokalj, Nejc Hodnik, Miran Gaberšček, original scientific article Abstract: The positive effect of intermetallic ordering of platinum alloy nanoparticles on oxygen reduction reaction (ORR) activity has been well established. What is still missing is an understanding of selective leaching of the less noble metal from the ordered structure and its correlation to longterm ORR performance. Using a combination of kinetic Monte Carlo simulations and advanced characterization techniques, we provide unprecedented insight into dealloying of intermetallic PtCu3 nanoparticles a well-known binary alloy. Comparison of ordered and disordered samples with identical initial compositions and particle size distributions reveals an unexpected correlation: whereas the copper dealloying rates in the ordered and disordered counterparts are almost the same, in the ordered structure Pt atoms are surrounded by 15−30% more Cu atoms throughout all the stages of acid leaching. This more convenient Pt−Cu coordination explains the statistically significant increase of 23−37% in ORR activity of the ordered structure at all stages of alloy degradation.
Keywords: ORR activity, fuel cells, platinum alloy, nanoparticle stability, intermetallic ordering, kinetic Monte Carlo, dealloying, in situ ICP-MS
Published in RUNG: 27.09.2016; Views: 5588; Downloads: 0
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23. From polymers to proteins: the effect of side chains and broken symmetry on the formation of secondary structures within a Wang–Landau approach2016, original scientific article Abstract: We use a micro-canonical Wang–Landau technique to study the equilibrium properties of a single flexible homopolymer where consecutive monomers are represented by impenetrable hard spherical beads tangential to each other, and non-consecutive monomers interact via a square-well potential. To mimic the characteristics of a protein-like system, the model is then refined in two different directions. Firstly, by allowing partial overlap between consecutive beads, we break the spherical symmetry and thus provide a severe constraint on the possible conformations of the chain. Alternatively, we introduce additional spherical beads at specific positions in the direction normal to the backbone, to represent the steric hindrance of the side chains in real proteins. Finally, we consider also a combination of these two ingredients. In all three systems, we obtain the full phase diagram in the temperature-interaction range plane and find the presence of helicoidal structures at low temperatures in the intermediate range of interactions. The effect of the range of the square-well attraction is highlighted, and shown to play a role similar to that found in simple liquids and polymers. Perspectives in terms of protein folding are finally discussed.
Keywords: Wang-Landau approach, Monte-Carlo simulations, proteins, secondary structures
Published in RUNG: 04.05.2016; Views: 4089; Downloads: 0
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24. Simulating Cherenkov Telescope Array observation of RX J1713.7-3946T. Nakamori, Andrej Filipčič, Gašper Kukec Mezek, Samo Stanič, Serguei Vorobiov, Lili Yang, Gabrijela Zaharijas, Danilo Zavrtanik, Marko Zavrtanik, 2015, published scientific conference contribution Keywords: Cherenkov Telescope Array (CTA), supernova remnants, very high-energy (VHE) gamma-ray emission, RX J1713.7–3946, Monte Carlo simulations
Published in RUNG: 11.03.2016; Views: 4984; Downloads: 228
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25. Transport električnega naboja v organskih polprevodnikih, simulacija po metodi Monte CarloRobert Hudej, Gvido Bratina, Egon Pavlica, 2003, original scientific article Abstract: The electric-charge transport in organic semiconductors is essentially different to the transport in ordered inorganic crystals. The reason is in thelocalization of the energy states, which act as charge-carrier transport channels between molecules. Consequently, the determination of the basic transport parameters in organic materials is inherently more involved than in their inorganic counterparts. The analytical methods that are used to describe charge transport in inorganic materials are unsuitable, since they are based on the extended electronic energy structure. We report here on the simulation of charge transport in organic semiconductor thin films. The simulation is based on the Monte Carlo method and describes the charge-carrier transport within the framework of carrier hopping between the sites. We employed a Gaussian energy distribution of the hopping sites with disorder elements. The degree of disorder is characterized by the width of the Gaussian distribution and is measured in eV units. The results of the transport simulation in 3,4,9,10-perylenedianhydride tetracarboxylic acid (PTCDA) show that the photogenerated charge-carrier current depends on the film thickness, temperature and disorder degree. The simulated photocurrents have the same amplitude in thick films as in the thin films, but the overall shape of the I(t) curve is more dispersive in thin films. The charge-carrier mobility decreases with the increasing degree of disorder at a given temperature. The simulation of the photogenerated positive charge carriers current matches with the time-of-flight experiment in a glass/ITO/PTCDA(600 nm)/In heterostructure at room temperature and an applied bias voltage of 8 V.
Keywords: neurejeni kristali, metoda Monte Carlo, organski polprevodniki, transport naboja, PTCDA, tranzientne meritve
Published in RUNG: 10.07.2015; Views: 5872; Downloads: 23
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