UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS

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Conference: Bucharest University Faculty of Physics 2010 Meeting


Section: Biophysics and Medical Physics;Electricity and Magnetism


Title:
Modelling water using cellular automata


Authors:
Mihai Oana Claudia (1), Alin Velea (1,2), Nicoleta Roman (3), Laura Tugulea (1), Nicanor Moldovan (4)


Affiliation:
(1)Faculty of Physics, University of Bucharest, 405 Atomistilor str., P.O.B. MG-11, 077125, Magurele-Ilfov, Romania

(2)National Institute of Materials Physics, 077125-Bucharest-Magurele, Ilfov, Atomistilor str. 105 bis, P. O. Box MG. 7, Romania

(3)Department of Mathematics, Statistics and Computer Science, The Ohio State University at Lima 4240 Campus Drive, Lima, OH 45804, USA

(4)Davis Heart and Lung Research Institute, Department of Internal Medicine, Division of Cardiology, The Ohio State University, Biomedical Research Tower, room 306, 460W 12th Ave., Columbus, OH, 43210, USA


4240 Campus Drive, Lima, OH 45804

(4)Davis Heart and Lung Research Institute, Department of Internal Medicine, Division of Cardiology, The Ohio State University, Biomedical Research Tower, room 306, 460W 12th Ave., Columbus, OH, 43210


E-mail
mihai.i.claudia@gmail.com


Keywords:
cellular automata; water; hydrophobic effect; complexity; emergent properties; dynamic simulation


Abstract:
Water is a complex system with its properties emerging from the non-linear interactions of the constituent molecules. For example, an emergent behavior is the formation of clusters of water molecules, or changing their configurations with temperature and time. Molecular dynamics models with increasing detail lead to improved accuracy in the simulations, but suffer from important technical limitations such as the duration and computation load. Cellular automata models, could be very drastic in their approximations, but are able to offer a general view on global issues such as thermodynamics and molecular dynamics. They offer a complementary approach to the direct simulation of detailed models. There is a strong need for simplified models of water that can keep the physical information, while providing a more efficient simulation tool. Dynamic models of liquid water and of solutes in water using cellular automata have been developed, with limited success so far. In order to expand this approach, the goal of this study was to test the validity of ACSim, a software developed using the model of Kier et al. [1]. We found a very good agreement between the simulations performed with ACSim and those obtained using Kier’s software. In this modeling, stochastic rules govern whether the objects (in this case water molecules), engage or repel, form aggregates or break apart. The rules are local. The different bonding fractions of molecules were recorded and analyzed. The validity of ACSim is encouraging, and gives us the reason to consider that it can constitute the basis for further studies, in order to improve this modeling method and to find novel applications to hydrophobic self-assembling, accessibility of water to hydrophobic domains and assemblies, or influence of co-dissolved molecules on phenomena taking place in water. References: [1] L. B. Kier and C.-K. Cheng, Models of solute aggregation using cellular automata, Chem. Biodiversity, 6, (2009), 396–401.