The Single Chain Mean (SCMF) Field theory is one of the theoretical tools exploited in the Molecular Simulation group, Tarragona. The SCMF theory describes a single molecule surrounded by the mean fields. It takes explicitly into account the structure of an individual molecule at a coarse-grained level similar to coarse-grained MC or MD simulations. However, as distinct from simulations, the interactions of the molecule with the environment are described through the mean molecular fields. The mean fields determine the most probable conformations of the molecule through the probabilities of individual molecule. In turn, the mean fields are calculated as the average properties of individual conformations. This self-consistence closure defines the set of nonlinear equations that can be solved numerically. The solution of such equations gives the equilibrium structures and the concentration profiles of all components in the system as well as the most probable conformations of individual molecules.
The SCMF methodology is adapted for parallel computation via OpenMP shared memory platform. The developed code can run in parallel.
The SCMF theory is particularly suitable for the description of nano-objects like polymeric drug carriers: it gives a detailed microscopic information on the configurations of the chains, the optimal shape and structure of drug delivery systems, the distribution of chains in the aggregate, the critical micellar concentrations as well as the critical aggregation concentration, the optimal aggregation number and the size distributions. The method is quite universal: it can be applied to solutions of linear or branched polymers, solutions of low-molecular weight surfactants and various additives, mixtures of various components and structural and shape transitions.
Basic equations (download as PDF)
(From: Sergey Pogodin, Vladimir A. Baulin, "Coarse-grained models of phospholipid membranes within the single chain mean field theory", Soft Matter, 2010, 6, 2216-2226)
