1. ESUO: The European Synchrotron and FEL User Organisation: Aims & ActivitiesIztok Arčon, 2018, published scientific conference contribution abstract Abstract: 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].
Keywords: European synchrotron user organisation, Transnational access, FEL, CALIPSO
Published in RUNG: 01.10.2018; Views: 4486; Downloads: 0
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2. Agent based modelling for the 2D molecular self-organization of realistic moleculesSara Fortuna, Alessandro Troisi, 2010, original scientific article Abstract: 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.
Keywords: self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram
Published in RUNG: 11.10.2016; Views: 6002; Downloads: 0
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3. 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: 6122; Downloads: 0
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4. 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: 6292; Downloads: 0
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