Coarse-grained simulation, surface interface

Some coarse-grained simulation methods have been estabHshed to understand the structure—property relationships of material interfaces, which include BD, dissipative particle dynamics (DPD), and CGMD based on MARTINI force field, and many efforts have focused on the protein adsorption, interfacial behavior and surface wettabihty, and so on. 

In this review, we show our own results of thermal molecular motion of PS at the free surface by mainly scanning force microscopy and at the substrate interface by space-resolved fluorescence spectroscopy. To do so, we also adopt coarse-grained molecular dynamics simulation to strengthen experimental results. Finally, we... 

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-... 

This coarse-grained molecular dynamics model helped consolidate the main features of microstructure formation in CLs of PEFCs. These showed that the final microstructure depends on carbon particle choices and ionomer-carbon interactions. While ionomer sidechains are buried inside hydrophilic domains with a weak contact to carbon domains, the ionomer backbones are attached to the surface of carbon agglomerates. The evolving structural characteristics of the catalyst layers (CL) are particularly important for further analysis of transport of protons, electrons, reactant molecules (O2) and water as well as the distribution of electrocatalytic activity at Pt/water interfaces. In principle, such meso-scale simulation studies allow relating of these properties to the selection of solvent, carbon (particle sizes and wettability), catalyst loading, and level of membrane hydration in the catalyst layer. There is still a lack of explicit experimental data with which these results could be compared. Versatile experimental techniques have to be employed to study particle-particle interactions, structural characteristics of phases and interfaces, and phase correlations of carbon, ionomer, and water in pores. 

In Section 1.3 we continue the discussion of Monte Carlo simulations of polymer blends and polymer solutions, but with the emphasis on interfaces that result in the context of phase separation interfaces between coexisting phases in the bulk (liquid-liquid interfaces in a blend, liquid-vapor-type interfaces in a solution) and at solid external walls. It will be shown how all the surface free energies entering Young s formula for the contact angle of droplets can be determined, and how one can estimate the location of wetting transitions. Coarse-grained models are the focus of this section. 

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