Supercomputing and Computation

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Polymer-based Multicomponent Materials


Multicomponent polymeric materials are widely used in various modern technologies and will have even broader applications in future technologies, from lightweight materials, to solar cells and electrical energy storage to biomedical technologies. Yet, our fundamental understanding of the processes and interactions that control macroscopic properties in these materials remains limited. The overarching goal of the research is to develop a fundamental understanding of how interfacial properties and interactions affect structure, morphology, dynamics, and macroscopic properties of multicomponent polymeric systems, in both the liquid and solid states. The research focuses on two themes. The first seeks to correlate structure-property relationships in polymer-nanoparticle mixtures to the nanoparticle structure and interfacial interactions, while the second involves the correlation of molecular architecture, electrostatic interactions and external fields to the morphology of multiblock copolymer materials, including both neat block copolymers and those containing discrete nanoparticles. To fully understand the underlying processes and mechanisms, we will pursue a comprehensive interdisciplinary approach lead by advanced theory and simulations, precise synthesis with nano-scale control and state-of-the-artcharacterization (with special emphasis on neutron scattering). The fundamental knowledge developed in this program will contribute to the scientific foundation for the rational design of multicomponent polymer based materials with superior properties and function that can address many DOE challenges such as organic photovoltaics, fuel cell membranes, and stronger light-weight materials that result in energy savings.

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Computational Nanoscience Endstation (CNE)
— DCA++, DMRG++, and QMC are among a suite of codes and simulation capabilities that comprise the computational nanoscience end-station (CNE) developed in collaboration between CNMS and CSMD. In analogy to experimental end-stations at large experimental facilities, the CNE provides users with the leading edge scientific instrumentation (i.e.

QMCPACK
— This project uses ab-initio many-body electronic structure calculations to unravel outstanding problems in the prediction of materials properties of interest to DOE. In particular, we are developing an understanding of metal oxides that have wide application including energy storage, catalysis, and energy production, and metals that are widely used as structural materials.

 
 
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