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BEGIN:VEVENT
DTSTAMP:20260626T034034Z
DTSTART;VALUE=DATE-TIME:20100217T130000
DTEND;VALUE=DATE-TIME:20100217T140000
SUMMARY:Complexity Forum - Sara Fortuna
TZID:Europe/London
UID:20100217-094d43d5385c299a01386c3bd8b26dde@warwick.ac.uk
CREATED:20100110T221112Z
DESCRIPTION:Speaker: Sara Fortuna (ÌÇÐÄTV) Title: Agent Based modelling 
 for the study molecular self-organisation Abstract: If we consider chemi
 cal systems\, such as the crystal structure [1] or the supramolecular as
 sembly [2] of an ensemble of molecules\, a common question will arise: g
 iven N molecules\, what is the lowest-energy organized structure that th
 ey can form? This problem can be solved with the decomposition of the sy
 stem in N agents. An agent is a system capable of exchanging information
  with other agents and its environment\, taking decisions and performing
  autonomous actions. The agent-based technique\, previously used to stud
 y social phenomena\, was first applied to a chemical system by Troisi et
  al. [3]. This technique allows a system of rigid shapes to evolve to th
 e lowest-energy ordered structure lattice following a combination of sto
 chastic\, deterministic and adaptive rules with less computational effor
 t than comparable Monte Carlo simulations. Now\, a code based on a new s
 et of rules [4] has been developed for the prediction of the self assemb
 led structure of a set of idealized shapes in the 3D space. The performa
 nce of the algorithm have been assessed by comparison with a conventiona
 l Metropolis Monte Carlo algorithm \, and this have been applied on a la
 rge set of representative models of molecules. For all the systems studi
 ed\, the agent based method consistently finds a significantly lower ene
 rgy minima than the Monte Carlo algorithm because the system evolution i
 ncludes elements of adaptation (new configurations induce new types of m
 oves) and learning (past successful choices are repeated). Current resea
 rch is focused on linking the existing code to Tinker [5]\, software abl
 e to calculate the force field of real molecules. [1] G.M.Day\, W.D.S.Mo
 therwell\, H.L.Ammon\, et al.\, Acta Crystall. B 61\, 511 (2005). [2] Y.
 Kato\, N.Mizoshita and K.Kishimoto\, Angew. Chem. Int. 45\, 38 (2006). [
 3] A.Troisi\, V.Wong and M.A.Ratner\, PNAS 102\, 255 (2005). [4] S.Fortu
 na and A.Troisi\, J. Phys. Chem. B\, 113 (29)\, 9877 (2009). [5] J.W.Pon
 der and F.M.Richards\, J. Comput. Chem. 8\, 1016 (1987).
LOCATION:
CATEGORIES:Seminar Room D1.07,forum
LAST-MODIFIED:20120709T145408Z
ORGANIZER;CN=Colm Connaughton:
END:VEVENT
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