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Title: Molecularly Engineered Energy Materials, an Energy Frontier Research Center

Abstract

Molecularly Engineered Energy Materials (MEEM) was established as an interdisciplinary cutting-edge UCLA-based research center uniquely equipped to attack the challenge of rationally designing, synthesizing and testing revolutionary new energy materials. Our mission was to achieve transformational improvements in the performance of materials via controlling the nano-and mesoscale structure using selectively designed, earth-abundant, inexpensive molecular building blocks. MEEM has focused on materials that are inherently abundant, can be easily assembled from intelligently designed building blocks (molecules, nanoparticles), and have the potential to deliver transformative economic benefits in comparison with the current crystalline-and polycrystalline-based energy technologies. MEEM addressed basic science issues related to the fundamental mechanisms of carrier generation, energy conversion, as well as transport and storage of charge and mass in tunable, architectonically complex materials. Fundamental understanding of these processes will enable rational design, efficient synthesis and effective deployment of novel three-dimensional material architectures for energy applications. Three interrelated research directions were initially identified where these novel architectures hold great promise for high-reward research: solar energy generation, electrochemical energy storage, and materials for CO 2 capture. Of these, the first two remained throughout the project performance period, while carbon capture was been phased out in consultation and with approval from BESmore » program manager.« less

Authors:
 [1]
  1. Univ. of California, Los Angeles, CA (United States). Materials Science and Engineering Dept.
Publication Date:
Research Org.:
Univ. of California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1327544
Report Number(s):
DOE-UCLA-0001342
DOE Contract Number:
SC0001342
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 25 ENERGY STORAGE; 36 MATERIALS SCIENCE; 01 COAL, LIGNITE, AND PEAT

Citation Formats

Ozolins, Vidvuds. Molecularly Engineered Energy Materials, an Energy Frontier Research Center. United States: N. p., 2016. Web. doi:10.2172/1327544.
Ozolins, Vidvuds. Molecularly Engineered Energy Materials, an Energy Frontier Research Center. United States. doi:10.2172/1327544.
Ozolins, Vidvuds. 2016. "Molecularly Engineered Energy Materials, an Energy Frontier Research Center". United States. doi:10.2172/1327544. https://www.osti.gov/servlets/purl/1327544.
@article{osti_1327544,
title = {Molecularly Engineered Energy Materials, an Energy Frontier Research Center},
author = {Ozolins, Vidvuds},
abstractNote = {Molecularly Engineered Energy Materials (MEEM) was established as an interdisciplinary cutting-edge UCLA-based research center uniquely equipped to attack the challenge of rationally designing, synthesizing and testing revolutionary new energy materials. Our mission was to achieve transformational improvements in the performance of materials via controlling the nano-and mesoscale structure using selectively designed, earth-abundant, inexpensive molecular building blocks. MEEM has focused on materials that are inherently abundant, can be easily assembled from intelligently designed building blocks (molecules, nanoparticles), and have the potential to deliver transformative economic benefits in comparison with the current crystalline-and polycrystalline-based energy technologies. MEEM addressed basic science issues related to the fundamental mechanisms of carrier generation, energy conversion, as well as transport and storage of charge and mass in tunable, architectonically complex materials. Fundamental understanding of these processes will enable rational design, efficient synthesis and effective deployment of novel three-dimensional material architectures for energy applications. Three interrelated research directions were initially identified where these novel architectures hold great promise for high-reward research: solar energy generation, electrochemical energy storage, and materials for CO2 capture. Of these, the first two remained throughout the project performance period, while carbon capture was been phased out in consultation and with approval from BES program manager.},
doi = {10.2172/1327544},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2016,
month = 9
}

Technical Report:

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  • The Office of Science, Basic Energy Sciences, has funded the INL as one of the Energy Frontier Research Centers in the area of material science of nuclear fuels. This document is the required annual report to the Office of Science that outlines the accomplishments for the period of May 2010 through April 2011. The aim of the Center for Material Science of Nuclear Fuels (CMSNF) is to establish the foundation for predictive understanding of the effects of irradiation-induced defects on thermal transport in oxide nuclear fuels. The science driver of the center’s investigation is to understand how complex defect andmore » microstructures affect phonon mediated thermal transport in UO2, and achieve this understanding for the particular case of irradiation-induced defects and microstructures. The center’s research thus includes modeling and measurement of thermal transport in oxide fuels with different levels of impurities, lattice disorder and irradiation-induced microstructure, as well as theoretical and experimental investigation of the evolution of disorder, stoichiometry and microstructure in nuclear fuel under irradiation. With the premise that thermal transport in irradiated UO2 is a phonon-mediated energy transport process in a crystalline material with defects and microstructure, a step-by-step approach will be utilized to understand the effects of types of defects and microstructures on the collective phonon dynamics in irradiated UO2. Our efforts under the thermal transport thrust involved both measurement of diffusive phonon transport (an approach that integrates over the entire phonon spectrum) and spectroscopic measurements of phonon attenuation/lifetime and phonon dispersion. Our distinct experimental efforts dovetail with our modeling effort involving atomistic simulation of phonon transport and prediction of lattice thermal conductivity using the Boltzmann transport framework.« less
  • This is a document required by Basic Energy Sciences as part of a mid-term review, in the third year of the five-year award period and is intended to provide a critical assessment of the Center for Materials Science of Nuclear Fuels (strategic vision, scientific plans and progress, and technical accomplishments).
  • Scientific Successes • The first phonon density of states (PDOS) measurements for UO2 to include anharmonicity were obtained using time-of-flight inelastic neutron scattering at the Spallation Neutron Source (SNS), and an innovative, experimental-based anharmonic smoothing technique has enabled quantitative benchmarking of ab initio PDOS simulations. • Direct comparison between anharmonicity-smoothed ab initio PDOS simulations for UO2 and experimental measurements has demonstrated the need for improved understanding of UO2 at the level of phonon dispersion, and, further, that advanced lattice dynamics simulations including finite temperatures approaches will be required for handling this strongly correlated nuclear fuel. • PDOS measurements performed onmore » polycrystalline samples have identified the phonon branches and energy ranges most highly impacted by fission-product and hyper-stoichiometry lattice defects in UO2. These measurements have revealed the broad-spectrum impact of oxygen hyper-stoichiometry on thermal transport. The reduction in thermal conductivity caused by hyper-stoichiometry is many times stronger than that caused by substitutional fission-product impurities. • Laser-based thermo-reflectance measurements on UO2 samples irradiated with light (i.e. He) ions to introduce point defects have been coupled with MD simulations and lattice parameter measurements to determine the role of uranium and oxygen point defects in reducing thermal conductivity. • A rigorous perturbation theory treatment of phonon lifetimes in UO2 based on a 3D discretization of the Brillouin zone coupled with experimentally measured phonon dispersion has been implemented that produces improved predictions of the temperature dependent thermal conductivity. • Atom probe investigations of the influence of grain boundary structure on the segregation behavior of Kr in UO2 have shown that smaller amounts of Kr are present at low angle grain boundaries than at large angle grain boundaries due to the more dense dislocation arrays associated with large angle boundaries; this observation has potentially important ramifications for thermal transport in the high burn-up rim region of light water reactor fuel. • A variable charge interatomic potential has been developed that not only provides an accurate representation of the fluorite UO2 phase, it is further capable of describing continuous stoichiometry changes from UO2 to hyper-stoichiometric UO2+x, to U4O9 and U3O7, and possibly to orthorhombic U3O8. This is the first potential that features many-body effects in all possible interactions (U-U, U-O and O-O) combined with the variable charge. • A theoretical proof has been formulated showing that it is necessary to use the so-called model C phase field approach, consisting of Cahn-Hilliard and Allen-Cahn equations, to describe void evolution in irradiated materials. This work resolved a longstanding literature controversy regarding how to model voids at the mesoscale. • A novel cluster dynamics model has been developed for the nucleation of voids and loops in UO2 under irradiation. This model is important in understanding the defect state of UO2 after irradiation and, more importantly, reveals off-stoichiometric states of irradiated UO2 that are critical for understanding the impact of irradiation on thermal transport. Personnel Successes« less
  • Our EFRC was founded with the vision of creating a broadly collaborative and synergistic program that would lead to major breakthroughs in the molecular-level understanding of the critical interfacial charge separation and charge transfer (CST) processes that underpin the function of candidate materials for organic photovoltaic (OPV) and electrical-energy-storage (EES) applications. Research in these energy contexts shares an imposing challenge: How can we understand charge separation and transfer mechanisms in the presence of immense materials complexity that spans multiple length scales? To address this challenge, our 50-member Center undertook a total of 28 coordinated research projects aimed at unraveling themore » CST mechanisms that occur at interfaces in these nanostructured materials. This rigorous multi-year study of CST interfaces has greatly illuminated our understanding of early-timescale processes (e.g., exciton generation and dissociation dynamics at OPV heterojunctions; control of Li+-ion charging kinetics by surface chemistry) occurring in the immediate vicinity of interfaces. Program outcomes included: training of 72 graduate student and postdoctoral energy researchers at 5 institutions and spanning 7 academic disciplines in science and engineering; publication of 94 peer-reviewed journal articles; and dissemination of research outcomes via 340 conference, poster and other presentations. Major scientific outcomes included: implementation of a hierarchical strategy for understanding the electronic communication mechanisms and ultimate fate of charge carriers in bulk heterojunction OPV materials; systematic investigation of ion-coupled electron transfer processes in model Li-ion battery electrode/electrolyte systems; and the development and implementation of 14 unique technologies and instrumentation capabilities to aid in probing sub-ensemble charge separation and transfer mechanisms.« less
  • The mission of the Center for Material Science of