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Št. zadetkov: 4
ǂAn ǂartificial intelligence approach for modeling molecular self-assembly
Sara Fortuna, Alessandro Troisi
Izvirni znanstveni članek
Oznake: self-assembly;self-organisation;agent based simulations;Monte Carlo algorithm;rigid molecules;
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 ...
Leto: 2009 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Agent-based modeling for the 2D molecular self-organization of realistic molecules
Sara Fortuna, Alessandro Troisi
Izvirni znanstveni članek
Oznake: self-assembly;self-organisation;Monte Carlo simulations;1,4-benzene-dicarboxylic acid;TPA;phase diagrams;
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 ...
Leto: 2010 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Hexagonal lattice model of the patterns formed by hydrogen-bonded molecules on the surface
Sara Fortuna, Alessandro Troisi, David L. Cheung
Izvirni znanstveni članek
Oznake: self-assembly;self-organisation;Monte Carlo simulations;lattice model;dicarboxilic acid;hexagonal lattice;
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 var ...
Leto: 2010 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Packing patterns of silica nanoparticles on surfaces of armored polystyrene latex particles
Sara Fortuna, Catheline A. L. Colard, Alessandro Troisi, Stefan Antonius Franciscus Bon
Izvirni znanstveni članek
Oznake: packing patterns;silica;Monte Carlo simulations;order;disorder;transition;armored particles;nanoparticles;Pickering emulsion;
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 o ...
Leto: 2009 Vir: Repozitorij Univerze v Novi Gorici (RUNG)
Št. zadetkov: 4
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