Conjugated polymers are a highly relevant class of materials due to their low processing cost and applicability in flexible electronic devices. A significant challenge in the field remains to relate the chemical structure of these materials with their morphology and dynamics, which in turn affect their charge transport characteristics. There are several experimental and computational methods that are commonly used when characterizing conjugated polymers. In this work, we attempt to synergistically apply these techniques so as to obtain a clear understanding of the properties that affect the structure and dynamics of conjugated polymers. A large experimental data set is used to validate molecular dynamics (MD) simulations of poly(3-hexylthiophene), a model conjugated polymer system. A sensitivity analysis of system and simulation parameters is performed, and the key factors affecting the conjugated polymer dynamics and configuration are found to be molecular weight, crystallinity, equilibration method, and force field parameters. Specifically, the atomistic partial charges are found to have the greatest influence on both properties. The identification of these key parameters will inform further studies of more complex conjugated polymer systems, elucidating the relationship between conjugated polymer chemistry and performance.

Polymers are essential to biology because they can have enough stable degrees of freedom to store the molecular code of heredity and to express the sequences needed to manufacture new molecules. Through these they perform or control virtually every function in life. Although some biopolymers are created and spend their entire career in the relatively large free space inside cells or organelles, many biopolymers must migrate through a narrow passageway to get to their targeted destination. This suggests the questions: How does confining a polymer affect its behavior and function? What does that tell us about the interactions between the monomers that comprise the polymer and the molecules that confine it? Can we design and build devices that mimic the functions of these nanoscale systems? The NATO Advanced Research Workshop brought together for four days in Bikal, Hungary over forty experts in experimental and theoretical biophysics, molecular biology, biophysical chemistry, and biochemistry interested in these questions. Their papers collected in this book provide insight on biological processes involving confinement and form a basis for new biotechnological applications using polymers. In his paper Edmund DiMarzio asks: What is so special about polymers? Why are polymers so prevalent in living things? The chemist says the reason is that a protein made of N amino acids can have any of 20 different kinds at each position along the chain, resulting in 20 N different polymers, and that the complexity of life lies in this variety.