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1.
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
Povzetek najdenega: ...Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation...
Ključne besede: Self-assembly, self-organisation, agent based, Monte Carlo, rigid molecules, simulation
Objavljeno: 10.10.2016; Ogledov: 1445; Prenosov: 0
.pdf Polno besedilo (2,25 MB)

2.
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,...
Ključne besede: self-assembly, self-organisation, Monte Carlo, simulation, lattice model, dicarboxilic acid, hexagonal lattice
Objavljeno: 10.10.2016; Ogledov: 1474; Prenosov: 0
.pdf Polno besedilo (3,44 MB)

3.
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: ...self-assembly, self-organisation, 1,4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo,...
Ključne besede: self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram
Objavljeno: 11.10.2016; Ogledov: 1669; Prenosov: 0
.pdf Polno besedilo (4,00 MB)

4.
ESUO: The European Synchrotron and FEL User Organisation: Aims & Activities
Iztok Arčon, 2018, objavljeni povzetek znanstvenega prispevka na konferenci

Opis: The European Synchrotron and free-electron laser (FEL) User Organisation (ESUO) established in 2010 [1] today represents about 30.000 users. We aim at representing the users from all European countries. Each country is represented within ESUO by one up to four national delegate(s), depending on the size of the user community in the respective country. ESUO’s main objectives are (i) to promote an integrated approach throughout Europe for the use of European synchrotron and FEL facilities, (ii) to enable all European scientists to make use of the existing European synchrotron and FEL research infrastructures, solely based on scientific merit of their submitted proposals for beamtime requests, and this independently from the financial situation of the user (country), (iii) to facilitate open transnational access to European light sources through programmes of the European Union, (iv) to disseminate information about scientific opportunities and funding mechanisms for access to synchrotron and FEL facilities, and (v) to be a discussion and acting partner regarding the coordination of the synchrotron and FEL user activities within Europe. In the past few years, ESUO has contributed to several joint activities in the frame of successfully completed European FP7 projects such as ELISA (March 2009 - August 2011) and CALIPSO (June 2012 - May 2015). Some past ESUO activities concern, amongst others:  the user representation in e.g. the CALIPSO and BioStruct-X European projects by ESUO delegates;  the contribution to the CALIPSOplus project application;  the dissemination of ESUO activities by means of e.g. poster presentations and talks delivered at international conferences, specialized user meetings/workshops, and;  several initiatives which have been attended to promote transnational access activities [3] and to favor the continuation of transnational user access to national facilities in Europe within the new European Framework Program Horizon 2020 [4]. Today, chance is given to ESUO to keep constructively acting for the users in the frame of joint networking activities being part of the HORIZON 2020 project CALIPSOplus [5] (May 2017 – April 2021, Grant Agreement No 730872) coordinated by Helmholtz-Zentrum Dresden-Rossendorf (HZDR). In the framework of CALIPSOplus, ESUO is contributing to project networking activities which are, amongst others, shown in the present contribution. With the aim to further prepare the future science at European synchrotron and FEL user facilities, ESUO is contributing to the League of European Accelerator-based Photon Sources (LEAPS) initiative [6].
Najdeno v: ključnih besedah
Ključne besede: European synchrotron user organisation, Transnational access, FEL, CALIPSO
Objavljeno: 01.10.2018; Ogledov: 539; Prenosov: 0
.pdf Polno besedilo (149,14 KB)

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