the Simine group

theory of strongly disordered molecular systems

Soft and disordered nano-materials with non-trivial electronic properties are a ‘terra incognita’ of molecular science and engineering. Although there are ongoing serious attempts to understand and manipulate their behavior, this class of materials presents a considerable challenge to both experiment and theory, and little is firmly known about them. For example, amorphous pi-conjugated polymers, and optically or magnetically responsive proteins fall into this category. Their mechanical flexibility, biological compatibility, proteins’ responsiveness to external stimuli, and the sensitivity of the morphology of amorphous polymers to external conditions, make them promising candidates for applications in energy, medicine and electronics industries. The design of devices for such applications is, however, hindered by the fact that in most cases the underlying molecular mechanisms are not known.

Our research program aims to model and explain the behavior in systems in which molecular level disorder is not a perturbation but the entire story. To this end, we develop sophisticated computational techniques for modeling of multi-scale disordered molecular systems with atomistic resolution. We then perform computational experiments in order to explain puzzling observed phenomena as well as to help us understand and formulate the behavior of disordered nano-materials in more abstract terms.