Coarse graining is a methodology investigating the mesoscopic range and the importance of atomistic detail across scales. This approach reduces the system complexity by lumping together degrees of freedom into coarse-grained variables. Estimating, equilibrium or non equilibrium, quantities of interest for the atomistic model using the approximating coarse grained model inevitably leads to errors. The use of information-theoretic methods is a rigorous mathematical approach that provide the tools in quantifying such errors and suggesting effective coarse models both for the equilibrium and the dynamics of the system.
Polymer thin films are encountered in a variety of different technological applications including adhesives, paint, lubricants, and multiphase composite materials. The overall performance of such materials depends on the polymer properties close to the interface. Nowadays, the design of functional materials used in different applications, such as organic electronics or miniaturized devices, often involves polymer-solid interfaces. Because of this broad spectrum of technological applications, the properties of polymer-solid interfaces are a very intense research field.
Hybrid polymer/nanoparticle systems are a relatively new class of materials that has attracted growing scientific and technological interest [1-6]. In particular the study of the self-assembly and the dynamics of mesoscopic polymer/nanoparticle systems is an intense research area. The goal of the present work is to predict the properties of hybrid polymer/gold systems at the molecular level through molecular simulations and compared to the behavior of the bulk polymer system. Here, we study polyethylene (PE)/gold nanoparticle (Au NP) nanostructured systems. In more detail, the properties of polyethylene chains around Au NPs and functionalized (core/shell) Au NPs are investigated using atomistic molecular dynamics (MD) simulations.
One of our research interest covers a whole spectrum of graphene/polymer nanocomposites, from the pristine graphene of different sizes to the graphene derivatives dispersed in polar and nonpolar matrices. With the increasing importance of graphene in the material science, we draw our attention to the chemically modified graphene that turns out to be a very promising nanofiller.
Molecular simulations provide a very useful tool for understanding the structure-property relations of various materials. Application of these techniques to polymeric materials, however, is not straight forward due to the broad range of length and time scales characterizing them . For this reason multi-scale modeling techniques that are using information from different length and time scales are needed.
The basic structural component of biological cell membranes are bilayer-forming lipids. In these amphiphilic molecules a hydrophilic group is connected to one or two hydrophobic hydrocarbon chains. When dissolved into water they spontaneously assemble into a variety of structures. In Nature lipid bilayers form the outer plasma membrane of cells as well as the walls of the different cellular compartments and organelles, such as the endoplasmic reticulum, the Golgi apparatus, and the nucleus.