TG-CHE130103

NameTG-CHE130103
DescriptionEnergy transport in disordered systems coupled to a thermal environment is a topic that is exceedingly important for a diverse set of technological applications including organic photovoltaic solar cells, conducting polymers and a host of others. Unfortunately, at present the dynamics in these systems is not well understood. The primary difficulty is that one must accurately simulate the dynamics of relatively large open quantum systems over lengthy timescales and across a broad range of parameters. Here we request XSEDE resources to focus on two specific questions on the energy transport process that will provide both key fundamental insights, as well as useful design principles to guide the construction of more efficient materials. First, we extend the results of our previous allocation to examine the energy transport in two dimensional thin films with realistic dipolar interactions. These systems are expected to undergo a metal-insulator (Anderson) transition as a function of both the orientation of the molecular dipoles and the strength of disorder. Simulations will be performed to elucidate this phase diagram. Secondly, the nature of the transport in the weak system-bath coupling regime will be explored, wherein the dynamics are largely governed by coherent, quantum effects. The scaling properties of the transport in this regime will be determined, providing insights into the interplay of Anderson localization with the dynamics of open quantum systems.
OrganizationMassachusetts Institute of Technology
DepartmentChemistry
Sponsor Campus GridOSG-XSEDE
Principal Investigator
Jeremy Moix
Field Of ScienceChemistry
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