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5142. Hexagonal lattice model of the patterns formed by hydrogen-bonded molecules on the surfaceSara Fortuna, David L. Cheung, Alessandro Troisi, 2010, original scientific article Abstract: We model the two-dimensional self-assembly of planar molecules capable of complementary interactions (like hydrogen bonding) as a set of hexagonal tiles on a hexagonal lattice. We use Monte Carlo simulations to study the phase diagrams of three model systems. The phases are characterized using a variety of order parameters, and they are studied as a function of the strength of the complementary interaction energy. This simplified model is proven to be capable of reproducing the phases encountered in real systems, unifying within the same framework most of the structures encountered experimentally.
Keywords: self-assembly, self-organisation, Monte Carlo, simulation, lattice model, dicarboxilic acid, hexagonal lattice
Published in RUNG: 10.10.2016; Views: 4912; Downloads: 0
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5143. An artificial intelligence approach for modeling molecular self-assembly: Agent Based simulations of rigid moleculesSara Fortuna, Alessandro Troisi, 2009, original scientific article Abstract: Agent-based simulations are rule-based models traditionally used for the simulations of complex systems. In this paper, an algorithm based on the concept of agent-based simulations is developed to predict the lowest energy packing of a set of identical rigid molecules. The agents are identified with rigid portions of the system under investigation, and they evolve following a set of rules designed to drive the system toward the lowest energy minimum. The algorithm is compared with a conventional Metropolis Monte Carlo algorithm, and it is applied on a large set of representative models of molecules. For all the systems studied, the agent-based method consistently finds a significantly lower energy minima than the Monte Carlo algorithm because the system evolution includes elements of adaptation (new configurations induce new types of moves) and learning (past successful choices are repeated).
Keywords: Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation
Published in RUNG: 10.10.2016; Views: 4908; Downloads: 0
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5144. 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: 4733; Downloads: 0
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5148. Hematite-based nanocomposites for light-activated applications: Synergistic role of TiO2 and Au introductionGiorgio Carraro, Chiara Maccato, Alberto Gasparotto, Michael E.A Warwick, Cinzia Sada, Stuart Turner, Antonio Bazzo, Teresa Andreu, Olena Pliekhova, Dorota Korte, Urška Lavrenčič Štangar, Gustaaf Van Tendeloo, Joan Ramón Morante, Davide Barreca, 2017, original scientific article Keywords: Fe2O3-TiO2-Au, Plasma enhanced-chemical vapor deposition, Sputtering, Photocatalysis
Published in RUNG: 10.10.2016; Views: 5284; Downloads: 0
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5149. Problem interpretacije in recepcije Prešernove pesmi PevcuZoran Božič, 2014, independent scientific component part or a chapter in a monograph Abstract: Pesem Pevcu je eden od vrhov Prešernove umetniške besede, a številni razlagalci so imeli težave s skrajnim pesimizmom te pesmi. V skladu s prepričanjem, da je treba v prvem nacionalnem pesniku prepoznavati predvsem »bistrovidniga orla«, so interpreti ta pesimizem skušali prevrednotiti s kultom pesniškega poslanstva. Empirični preizkus recepcije je pokazal, da struktura pesmi dejansko omogoča različno, tudi povsem nelogično razumevanje retoričnih vprašanj, po vsej verjetnosti zaradi psihološkega vpliva zanikanja.
Keywords: Prešeren, Pevcu, interpretacija, recepcija, empirični preizkus
Published in RUNG: 07.10.2016; Views: 5732; Downloads: 260
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