Ponente
Prof.
Jorge Marques
(Department of Chemistry, University of Coimbra)
Descripción
Introduction
Knowledge about the structure that different types of matter may acquire is fundamental to understand several properties emerging around in Nature and to build up new materials. Such structural organization can be observed at different scales, ranging from aggregates of atoms in the gas-phase to colloids in condensed-matter physics. From the theoretical view point, one has to model the interactions among the particles of the system (e.g., atoms or molecules) and, then, apply optimization techniques. In general, this is a very difficult task that requires the application of state-of-the-art optimization methods. Over the past decade or so, we have developed evolutionary algorithms (EAs) that has been able to discover putative global minima for various cluster systems, including atomic [1-3], molecular [4] and colloidal [5,6] clusters.
In this talk, we will present the main ingredients of our EA and its application to the solvation of ions [7,8] as well as to the study of self-assembling phenomena in colloidal systems [6,9,10]. In particular, we will focus on the study of alkali-ions solvation (Figure 1) and the formation of aggregates of charged colloidal particles (Figure 2). The analysis of the energetics and structure of the clusters relies on the features of the potential functions employed for modeling the interactions among the particles.
Acknowledgments
We acknowledge the support from the Coimbra Chemistry Center (CQC), which is financed by the Portuguese “Fundação para a Ciência e a Tecnologia” (FCT) through the Project No 007630 UID/QUI/00313/2013, co-funded by COMPETE2020-UE. We also acknowledge the FCT/CAPES bilateral Project (Ref: 2984/DRI and 88887.125439/2016-00/CAPES).
References
[1] F.B. Pereira, J.M.C. Marques, T. Leitão, J. Tavares, “Designing efficient evolutionary algorithms for cluster optimization: a study on locality”, in: P. Siarry, Z. Michalewicz (Eds.), Advances in Metaheuristics for Hard Optimization (Springer Natural Computing Series), Springer, Berlin, 2008, pp. 223-250.
[2] F.B. Pereira, J.M.C. Marques, Evol. Intel. 2 (2009) 121.
[3] J.M.C. Marques, F.B. Pereira, Chem. Phys. Lett. 485 (2010) 211.
[4] J.L. Llanio-Trujillo, J.M.C. Marques, F.B. Pereira, J. Phys. Chem. A 115 (2011) 2130.
[5] J.M.C. Marques, F.B. Pereira, J. Mol. Liq. 210 (2015) 51.
[6] S.M.A. Cruz, J.M.C. Marques, F.B. Pereira, J. Chem. Phys. 145 (2016) 154109.
[7] J.M.C. Marques, F.B. Pereira, J.L. Llanio-Trujillo, P.E. Abreu, M. Albertí, A. Aguilar, F. Pirani, M. Bartolomei, Phil. Trans. R. Soc. A 375 (2017) 20160198.
[8] F.V. Prudente, J.M.C. Marques, F.B. Pereira, in preparation.
[9] S.M.A. Cruz, J.M.C. Marques, J. Phys. Chem. B 120 (2016) 3455.
[10] S.M.A. Cruz, J.M.C. Marques, Comput. Theor. Chem. 1107 (2017) 82.
Autor primario
Prof.
Jorge Marques
(Department of Chemistry, University of Coimbra)
