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Coordinated Multiscale Modeling and Synthesis of Novel Nanostructured Composite Membranes for Solar Fuels Generation

Award Information
Agency: Department of Energy
Branch: N/A
Contract: DE-SC0019694
Agency Tracking Number: 242418
Amount: $149,005.00
Phase: Phase I
Program: STTR
Solicitation Topic Code: 19b
Solicitation Number: DE-FOA-0001940
Solicitation Year: 2019
Award Year: 2019
Award Start Date (Proposal Award Date): 2019-02-19
Award End Date (Contract End Date): 2020-02-18
Small Business Information
825 North 300 West Ste. W003
Salt Lake City, UT 84103-1521
United States
DUNS: 800580933
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 Grant Smith
 (801) 746-9258
Business Contact
 Dmitry Bedrov
Phone: (801) 673-7452
Research Institution
 University of Utah
201 S. Presidents Circle
Salt Lake City, UT 84112-9003
United States

 Nonprofit College or University

Generation of carbon-based liquid fuels from reduction of CO2 using solar energy requires the development of improved membranes that provide good ionic conductivity and mechanical properties while minimizing the crossover of gases and reduction products. Using closely coordinated multiscale modeling, synthesis and characterization studies we propose to investigate and develop novel nanostructured composite membranes with applications to conversion of carbon dioxide to storable chemical fuels. The envisioned proton exchange membranes (PEMs) will be based on a support of self- assembling polymer-modified nanoparticles with controllable porosity and tortuosity. The use of a nanoparticle support will provide control of transport and mechanical properties of the membranes. Tuning the copolymer modification of nanoparticles (polymer architectures, brush grafting density) will allow to optimize the ion (proton) transport via the Grotthuss mechanism through narrow hydrated channels while minimizing crossover of gases and reaction products due to the high density of the grafted brush and use of a non-ionic conducting glassy polymers to fill spaces between polymer-grafted nanoparticles. In Phase I synthesis of the copolymers and their attachment to the nanoparticle support will be guided by multiscale simulations that include atomistic molecular dynamics and continuum-level transport simulations. The former will include reactive and non-reactive atomistic simulations that will provide key insight into nanoscale polymer morphology and ion/molecular transport mechanisms need to optimize the copolymer structure. The latter will provide insight into the role of nanoparticle self-assembly on the global transport of ionic and molecular species.The proton conduction and CO2/methanol permeability of the membranes will be experimentally characterized as well as simulated and will be correlated with morphology and polymer structure. Prototypes of optimal membranes will be fabricated and characterized at the end of the project. Successful development of improved nanostructured composite PEMs and demonstration of the simulation-guided materials-by-design paradigm will result in our ability to design and synthesize membranes for a wide variety of solar fuels generation and related electrochemical applications.

* Information listed above is at the time of submission. *

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