Atomistic structural modelling

Atomistic Structural Modelling of lonomer Membrane Morphology... 

Atomistic structural models generated by numerical modeling and simulation offer insights and information that are not always accessible to experimental techniques. While a wide range of modeling techniques exists, the common resulting outputs are the atomic positions representing the three-dimensional distribution of atoms from which structural and electronic information can be extracted. 

Atomistic molecular modeling techniques have proven to be a very useful tool for the investigation of the structure and dynamics of dense amorphous membrane polymers and of transport processes in these materials. By utilizing these methods, information can be obtained that is not accessible by experimental means. 

Atomistic approaches need a structural model to represent the real system. In this section, we will briefly discuss the most common choices of structural models along with advantages and disadvantages, in order to enable readers unfamiliar with details to critically judge results presented in the literature. We will then discuss issues involved in choosing the structure... 

Besides issues related to the accuracy of force fields in spatially inhomogeneous systems comprising many chemically distinct components, the basic restriction related to the chemically detailed models is the rather small length and time scales that they can access. This limitation imposes severe restrictions for considering collective phenomena in amphiphilic vesicles, i.e., processes that involve large particle numbers. Typical examples include vesicle assembly, vesicle fusion, phase separation and shape transformations of multicomponent amphiphilic vesicles. For many of these processes, it is expected that the underlying atomistic details of the molecular constituents can be captured by a small number of relevant characteristics and universality classes, comprised of systems with a rather different atomistic structure, can be identified. These phenomena can be successfully investigated via minimal... 

Atomistic computer simulation techniques can now provide good structural models of a wide range of glasses. Such models accord well with available experimental data and give new insights into the fascinating structural features of glasses. As computers have become more powerful the size of the models that... 

Coarse-grained models have a longstanding history in polymer science. Long-chain molecules share many common mesoscopic characteristics which are independent of the atomistic structure of the chemical repeat units [4, 5 and 6]. The self-similar structure [7, 8, 9 and 10] on large length scales is only characterized by a single length scale, the chain extension R. 

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