Coarse-grained Monte Carlo simulations

Collins, S., Stamatakis, M. Vlachos, D Adaptive coarse-grained Monte Carlo simulation of reaction and diffusion dynamics in heterogeneous plasma membranes. BMC Bioinformatics 11 (2010), pp. 218-218. 

Miscibility is related to interface tensions, and such interfacial processes could only recently be simulated quantitatively with chemical details. Classical MD simulation, in combination with coarse-grained Monte Carlo approaches to generate... 

Monte Carlo simulations, which include fluctuations, then yields Simulations of a coarse-grained polymer blend by Wemer et al find = 1 [49] in the strong segregation limit, in rather good... 

By virtue of their simple stnicture, some properties of continuum models can be solved analytically in a mean field approxunation. The phase behaviour interfacial properties and the wetting properties have been explored. The effect of fluctuations is hrvestigated in Monte Carlo simulations as well as non-equilibrium phenomena (e.g., phase separation kinetics). Extensions of this one-order-parameter model are described in the review by Gompper and Schick [76]. A very interesting feature of tiiese models is that effective quantities of the interface—like the interfacial tension and the bending moduli—can be expressed as a fiinctional of the order parameter profiles across an interface [78]. These quantities can then be used as input for an even more coarse-grained description. 

The bond fluctuation model (BFM) [51] has proved to be a very efficient computational method for Monte Carlo simulations of linear polymers during the last decade. This is a coarse-grained model of polymer chains, in which an effective monomer consists of an elementary cube whose eight sites on a hypothetical cubic lattice are blocked for further occupation (see... 

R. B. Pandey, A. Milchev, K. Binder. Semidilute and concentrated polymer solutions near attractive walls Dynamic Monte Carlo simulation of density and pressure profiles of a coarse-grained model. Macromolecules 50 1194-1204, 1997. 

Mapping Atomistically Detailed Models of Flexible Polymer Chains in Melts to Coarse-Grained Lattice Descriptions Monte Carlo Simulation of the Bond Fluctuation Model... 

Polymers to Proteins, NIC Symposium Series, Jiilich, Germany, 2004, pp. 83—140. Monte Carlo Simulation of Polymers Coarse-Grained Models. 

Coarse-grained Stochastic Processes and Kinetic Monte Carlo Simulation for the Diffusion of Interacting Particles. J. Chem. Phys., 119, 9412-9427. 

Katsoulakis, M.A. Majda, A.J. Vlachos, D.G. Coarse-grained stochastic processes and Monte Carlo simulations in lattice systems. J. Comp. Phys. 2003, 186, 250-278. 

In a staged multi-scale approach, the energetics and reaction rates obtained from these calculations can be used to develop coarse-grained models for simulating kinetics and thermodynamics of complex multi-step reactions on electrodes (for example see [25, 26, 27, 28, 29, 30]). Varying levels of complexity can be simulated on electrodes to introduce defects on electrode surfaces, composition of alloy electrodes, distribution of alloy electrode surfaces, particulate electrodes, etc. Monte Carlo methods can also be coupled with continuum transport/reaction models to correctly describe surfaces effects and provide accurate boundary conditions (for e.g. see Ref. [31]). In what follows, we briefly describe density functional theory calculations and kinetic Monte Carlo simulations to understand CO electro oxidation on Pt-based electrodes. 

Block copolymers spontaneously self-assemble into interesting microstructures in dilute solution, in the bulk, and in the presence of surfaces and interfaces. Monte Carlo simulations of coarse-grained block copolymers on simple lattices have been used in the last few years to investigate the generic properties of block copolymers [1,2]. Since the coarse-grained chains are not atomistic, it is diflBcult to make a one-to-one comparison of a simulation and a spe-... 

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