Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semiempirical, approximations are employed instead. In this work, we review some of these approaches and introduce a software toolkit which implements them. The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error control for the methods and a flexible platform for their development, and eventually allow in silico prescreening of organic semiconductors for specific applications. All implemented methods are illustrated by studying charge transport in amorphous films of tris-(8-hydroxyquinoline)aluminum, a common organic semiconductor.

We analyze the relationship among the molecular structure, morphology, percolation network, and charge carrier mobility in four organic crystals: rubrene, indolo[2,3-b]carbazole with CH(3) side chains, and benzo[1,2-b:4,5-b']bis[b]benzothiophene derivatives with and without C(4)H(9) side chains. Morphologies are generated using an all-atom force field, while charge dynamics is simulated within the framework of high-temperature nonadiabatic Marcus theory or using semiclassical dynamics. We conclude that, on the length scales reachable by molecular dynamics simulations, the charge transport in bulk molecular crystals is mostly limited by the dynamic disorder, while in self-assembled monolayers the static disorder, which is due to the slow motion of the side chains, enhances charge localization and influences the transport dynamics. We find that the presence of disorder can either reduce or increase charge carrier mobility, depending on the dimensionality of the charge percolation network. The advantages of charge transporting materials with two- or three-dimensional networks are clearly shown.

Spider silk is well-known for its outstanding mechanical properties. However, there is a significant variation of these properties in literature and studies analyzing large numbers of silk samples to explain these variations are still lacking. To fill this gap, the following work examines the mechanical properties of major ampullate silk based on a large ensemble of threads from Nephila clavipes and Nephila senegalensis. In addition, the effect of relative humidity (RH) on the mechanical properties was quantified. The large effect of RH on the mechanical properties makes it plausible that the variation in the literature values can to a large extent be attributed to changes in RH. Spider silk's most remarkable property-its high tenacity-remains unchanged. In addition, this work also includes hysteresis as well as relaxation measurements. It is found that the relaxation process is well described by a stretched exponential decay.

Spider dragline silk is a natural semicrystalline polymer that is well-known for its unusual combination of tensile strength and extensibility. However, the correlation between structure and mechanical properties is still largely unknown. We have investigated the changes of the fiber's structure as probed by single fiber X-ray diffraction using a microfocus synchrotron beam, under controlled simultaneous mechanical load and variation of the humidity. Crystallite orientation, size, and lattice constants have been monitored while pulling the fibers.