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1.
Coil-globule transition of a homopolymer chain in a square-well potential
Artem V. Badasyan, Achille Giacometti, Rudolf Podgornik, Trinh Xuan Hoang, 2012, drugi članki ali sestavki

Najdeno v: ključnih besedah
Povzetek najdenega: ...Monte Carlo simulation, biopolymers, coil-globule transition, Wang-Landau sampling, ...
Ključne besede: Monte Carlo simulation, biopolymers, coil-globule transition, Wang-Landau sampling
Objavljeno: 25.04.2014; Ogledov: 1938; Prenosov: 6
URL Polno besedilo (0,00 KB)

2.
INNOVATIVE METHODS FOR IMAGING WITH THE USE OF X-RAY FREE ELECTRON LASER (XFEL) AND SYNCHROTRON SOURCES
Boštjan Mavrič, Grega Belšak, Marjan Maček, N. Talat, Rizwan Zahoor, Božidar Šarler, 2016, projektna dokumentacija (idejni projekt, izvedbeni projekt)

Najdeno v: ključnih besedah
Povzetek najdenega: ...XFEL, simulation, microjet, gas, method of fundamental solutions...
Ključne besede: XFEL, simulation, microjet, gas, method of fundamental solutions
Objavljeno: 20.06.2016; Ogledov: 2157; Prenosov: 0
.pdf Polno besedilo (66,05 KB)

3.
Packing patterns of silica nanoparticles on surfaces of armored polystyrene latex particles
Sara Fortuna, Catheline A. L. Colard, Stefan A. F. Bon, Alessandro Troisi, 2009, izvirni znanstveni članek

Opis: 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.
Najdeno v: ključnih besedah
Povzetek najdenega: ...packing patterns, silica, simulation, Monte Carlo, order, disorder, transition, armored particles,...
Ključne besede: packing patterns, silica, simulation, Monte Carlo, order, disorder, transition, armored particles, nanoparticles, Pickering emulsion
Objavljeno: 10.10.2016; Ogledov: 1488; Prenosov: 0
.pdf Polno besedilo (3,85 MB)

4.
An artificial intelligence approach for modeling molecular self-assembly: Agent Based simulations of rigid molecules
Sara Fortuna, Alessandro Troisi, 2009, izvirni znanstveni članek

Opis: 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).
Najdeno v: ključnih besedah
Ključne besede: Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation
Objavljeno: 10.10.2016; Ogledov: 1409; Prenosov: 0
.pdf Polno besedilo (2,25 MB)

5.
Hexagonal lattice model of the patterns formed by hydrogen-bonded molecules on the surface
Sara Fortuna, David L. Cheung, Alessandro Troisi, 2010, izvirni znanstveni članek

Opis: 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.
Najdeno v: ključnih besedah
Povzetek najdenega: ...self-assembly, self-organisation, Monte Carlo, simulation, lattice model, dicarboxilic acid, hexagonal lattice...
Ključne besede: self-assembly, self-organisation, Monte Carlo, simulation, lattice model, dicarboxilic acid, hexagonal lattice
Objavljeno: 10.10.2016; Ogledov: 1445; Prenosov: 0
.pdf Polno besedilo (3,44 MB)

6.
Agent based modelling for the 2D molecular self-organization of realistic molecules
Sara Fortuna, Alessandro Troisi, 2010, izvirni znanstveni članek

Opis: We extend our previously developed agent-based (AB) algorithm to the study of the self-assembly of a fully atomistic model of experimental interest. We study the 2D self-assembly of a rigid organic molecule (1,4-benzene-dicarboxylic acid or TPA), comparing the AB results with Monte Carlo (MC) and MC simulated annealing, a technique traditionally used to solve the global minimization problem. The AB algorithm gives a lower energy configuration in the same simulation time than both of the MC simulation techniques. We also show how the AB algorithm can be used as a part of the protocol to calculate the phase diagram with less computational effort than standard techniques.
Najdeno v: ključnih besedah
Povzetek najdenega: ...a lower energy configuration in the same simulation time than both of the MC simulation...
Ključne besede: self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram
Objavljeno: 11.10.2016; Ogledov: 1634; Prenosov: 0
.pdf Polno besedilo (4,00 MB)

7.
Polymer Vesicles with a Colloidal Armor of Nanoparticles
Rong Chen, Daniel J. G. Pearce, Sara Fortuna, David L. Cheung, Stefan A. F. Bon, 2011, izvirni znanstveni članek

Opis: The fabrication of polymer vesicles with a colloidal armor made from a variety of nanoparticles is demonstrated. In addition, it is shown that the armored supracolloidal structure can be postmodified through film-formation of soft polymer latex particles on the surface of the polymersome, hereby effectively wrapping the polymersome in a plastic bag, as well as through formation of a hydrogel by disintegrating an assembled polymer latex made from poly(ethyl acrylate-co-methacrylic acid) upon increasing the pH. Furthermore, ordering and packing patterns are briefly addressed with the aid of Monte Carlo simulations, including patterns observed when polymersomes are exposed to a binary mixture of colloids of different size.
Najdeno v: ključnih besedah
Povzetek najdenega: ...Pickering emultion, self-assemblt, Monte Carlo, simulation, nanoparticle, packing, pattern garnd canonical, colloids...
Ključne besede: Pickering emultion, self-assemblt, Monte Carlo, simulation, nanoparticle, packing, pattern garnd canonical, colloids
Objavljeno: 11.10.2016; Ogledov: 1270; Prenosov: 0
.pdf Polno besedilo (1,43 MB)

8.
Molecule-Driven Substrate Reconstruction in the Two-Dimensional Self-Organization of Fe-Phthalocyanines on Au(110)
Sara Fortuna, Pierluigi Gargiani, Maria Grazia Betti, Carlo Mariani, Arrigo Calzolari, Silvio Modesti, Stefano Fabris, 2012, izvirni znanstveni članek

Opis: The structural patterns formed by molecular self-assembly at surfaces are usually controlled by the relative strengths of the intermolecular and molecule–substrate interactions. An additional steering effect is present when the substrate can easily reconstruct upon molecular adsorption, which therefore drives a self-templating effect on the metal support. This is here demonstrated for the model case of Fe-phthalocyanine molecules adsorbed on the Au(110) surface. Scanning tunneling microscopy shows that molecular adsorption promotes a local (1 × 5) surface reconstruction, which drives the assembly of molecular chains along the [11̅0] direction. The order and periodicity of the molecular assemblies are determined with low energy electron diffraction patterns. Density functional theory calculations reveal the energetic origins of the molecule-driven substrate reconstruction. Since the function of molecular overlayers at surfaces is strongly correlated to their structure, these results have implications in the design of new metal/molecular interfaces.
Najdeno v: ključnih besedah
Povzetek najdenega: ...self-assembly, phthalocyanine, Au(110), DFT, density functional theory, simulation, surface, recontruction...
Ključne besede: self-assembly, phthalocyanine, Au(110), DFT, density functional theory, simulation, surface, recontruction
Objavljeno: 11.10.2016; Ogledov: 1462; Prenosov: 0
.pdf Polno besedilo (2,97 MB)

9.
Formation of Hybrid Electronic States in FePc Chains Mediated by the Au(110) Surface
Maria Grazia Betti, Pierluigi Gargiani, Carlo Mariani, Stefano Turchini, Nicola Zema, Sara Fortuna, Arrigo Calzolari, Stefano Fabris, 2012, izvirni znanstveni članek

Opis: Iron–phthalocyanine (FePc) molecules deposited on the Au(110) surface self-organize in ordered chains driven by the reconstructed Au channels. The interaction process induces a rehybridization of the electronic states localized on the central metal atom, breaking the 4-fold symmetry of the molecular orbitals of the FePc molecules. The molecular adsorption is controlled by a symmetry-determined mixing between the electronic states of the Fe metal center and of the Au substrate, as deduced by photoemission and absorption spectroscopy exploiting light polarization. DFT calculations rationalize this mixing of the Fe and Au states on the basis of symmetry arguments. The calculated electronic structure reproduces the main experimental spectral features, which are associated to a distorted molecular structure displaying a trigonal bipyramidal geometry of the ligands around the metal center.
Najdeno v: ključnih besedah
Ključne besede: phthalocyanine, Au(110), gold, surface, DFT, density functional theory, calculation, simulation
Objavljeno: 13.10.2016; Ogledov: 1593; Prenosov: 0
.pdf Polno besedilo (3,25 MB)

10.
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