Axel Drefahl - Monte Carlo Simulation in Surfactant and Polymer Chemistry

Document created by Axel Drefahl on Aug 22, 2014
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  Originally prepared by Axel Drefahl in 1999 at the Technical   University in Freiberg, Saxony, Germany, intented to be published   in a monograph on "Some Aspects of Mathematical Chemistry,"   suggested by Prof. R. K. Mohanty as a follow-up to the First   Indo-US Workshop on Mathematical Chemistry (January 9-13, 1998)   at the Visva-Bharati University in Santiniketa, West Bengal,   India. To my knowledge this publication, allthough peer-reviewed   and accepted, never materialized, but I self-published this   review in 2007 on the Web.


  Applications of the Monte Carlo method to selected chemical   systems are briefly reviewed. Several models of molecular chains   are introduced emphasizing the random walk concept and comparison   with scaling predictions. The Monte Carlo approach is illustrated   with a system of two interacting, self-assembled monolayers of   amphiphile molecules using an off-lattice, good solvent model.   Mean size chain properties and density profiles are discussed for   separated and interacting layers and compared with results from   lattice simulations. It is demonstrated that Monte Carlo   simulations compliment both theory and experiment in   understanding complex chemical systems and in predicting their   properties.

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