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REPORT OF THE BASIC RESEARCH NEEDS WORKSHOP 3.6.2 TRANSLATION OF BASIC SCIENCE TO TECHNOLOGY INNOVATION Bridging the different time and length scales enables the transformation of the discovery process for new materials and technologies. Computation-based science and engineering offers an unusual opportunity for technology innovation through reduced design time and accelerated development cycles of new materials and processes. Over the past decade, substantial research has been devoted to the development and application of a powerful collection of tools for computational modeling, which has been followed by synthesis, processing, and characterization of emerging energy storage materials and interfaces. These simulation and characterization tools, which include X-ray and neutron spectroscopy, electron microscopy, nuclear magnetic resonance, and high-performance computation, provide an unprecedented view of the atomic-scale structure and dynamics of materials, and also the molecular-scale basis of reaction processes. Rational strategies for material design and discovery can now be implemented for complex systems that previously were not tractable. This will be a key enabler for future technology innovations. Integrated computational materials engineering has already shown the capability to accelerate the introduction of new materials and processes into the industrial product development cycle by minimizing testing requirements, reducing failures, and increasing quality. Other key parts of this integration require the development of experimental capabilities, the development of a robust and sustainable supporting infrastructure, and the assembly of a cross-functional team of scientists and engineers to implement the integration and infrastructure. Early successes in several industry sectors have already demonstrated significant return on investment and reduced development times. Combining integrated computational materials engineering with accelerated discovery of new materials and processes offers additional opportunities to incorporate new materials earlier into the product design cycle, thereby increasing performance and shortening the materials development cycle to better align with product development. 3.6.3 REFERENCES 1. Lu, J.; Wu, T.; Amine, K., State-of-the-art characterization techniques for advanced lithium-ion batteries, Nature Energy, 2017, 2, 17011. 2. Nelson Weker, J.; Toney, M.F., Emerging in situ and operando nanoscale X-ray imaging techniques for energy storage materials, Adv. Funct. Mater., 2015, 25, 1622-1637, DOI:10.1002/adfm.201403409. 3. Liu, X.; Yang, W.; Liu, Z., Recent progress on synchrotron-based in-situ soft X-ray spectroscopy for energy materials, Adv. Mater., 2014, 26, 7710. 4. Wang, C.M., In situ transmission electron microscopy and spectroscopy studies of rechargeable batteries under dynamic operating conditions: A retrospective and perspective view, J. Mater. Res., 2015, 30, 326-339. 5. Veith, G.M.; Doucet, M.; Baldwin, J.; Sacci, R.L.; Fears, T.M.; Wang, Y.; Browning, J.F., Direct determination of solid-electrolyte interphase thickness and composition as a function of state of charge on a silicon anode, J. Phys. Chem. C, 2015, 119 (35), 20339-20349. 6. Browning, J.F.; Baggetto, L.; Jungjohann, K.l.; Wang, Y.; Tenhaeff, W.E.; Keum, J.K.; Wood, III, D.L.; Veith, G.M., In situ determination of the liquid/ solid interface thickness and composition for the Li ion cathode LiMn1.5Ni0.5O4, ACS Appl. Mater. Interfaces, 2014, 6 (21), 18569-18576 (2014). 7. Veith, G.M.; Baggettto, B.; Sacci, R.L.; Unocic, R.R.; Tenhaeff, W.E.; Browning, J.F.; Direct measurement of the chemical reactivity of silicon electrodes with LiPF6-based battery electrolytes, Chem. Commun., 2014, 50 (23), 3081-3084. 8. Bridges, C.A.; Sun, X.G.; Zhao, J.; Paranthaman, M.P.; Dai, S., In situ observation of solid electrolyte interphase formation in ordered mesoporous hard carbon by small-angle neutron scattering, J. Phys. Chem. C, 2012, 116 (14), 7701-7711, DOI: 10.1021/jp3012393. 9. Zhou, H.; An, K.; Allu, S.; Pannala, S.; Li, J.; Bilheux, H.Z.; Martha, S.K.; Nanda, J., Probing multiscale transport and inhomogeneity in a lithium-ion pouch cell using in situ neutron methods, ACS Energy Lett., 2016, 1 (5), 981-986. 10. Sacci, R.L. Lehmann, M.L.; Diallo, S.O.; Cheng, Y.Q.; Daemen, L.L.; Browning, J.F.; Doucet, M.; Dudney, N.J.; Veith, G.M., Lithium transport in amorphous LixSi anode materials investigated by quasi-elastic neutron scattering, J. Phys. Chem. C, in press (2017). 11. Wu, Y.; Ma, C.; Yang, J.; Li, Z.; Allard, L.F.; Liang, C.; Chi, M., Probing the initiation of voltage decay in Li-rich layered cathode materials at the atomic scale, J. Mater. Chem. A, 2015, 3, 5385-5391. 12. Xu, B.; Fell, C.R.; Chi, M.; Meng, Y.S., Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study, Energy Environ. Sci., 2011, 4, 2223. 13. Ma, C.; Chen, K.; Liang, C.; Nan, C.W.; Ishikawa, R.; Morea, K.; Chi, M., Atomic-scale origin of the large grain-boundary resistance in perovskite Li-ion-conducting solid electrolytes, Ener. Environ. Sci., 2014, 7, 1638. 14. Lu, X.; Zhao, L.; He, X.; Xiao, R.; Gu, L.; Hu, Y.S.; Li, H.; Wang, Z.; Duan, X.; Chen, L.; Maier, J.; Ikuhara, Y., Lithium storage in Li4Ti5O12 spinel: The full static picture from electron microscopy, Adv. Mater., 2012, 24, 3233-3238. 15. Gu, L.; Xiao, D.; Hu, Y.-S.; Li, H.; Ikuhara, Y., Atomic-scale structure evolution in a quasi-equilibrated electrochemical process of electrode materials for rechargeable batteries, Adv. Mater., 2015, 27, 2134-2149. 16. Wang, F.; Robert, R.; Chernova, N.A; Pereira, N.; Omenya, F.; Badway, F.; Hua, X.; Ruotolo, M.; Zhang, R.; Wu, L.; Volkov, V.; Su, D.; Key, B.; Whittingham, M.S.; Grey, C.P.; Amatucci, G.G.; Zhu, Y.; Graetz, J., Conversion reaction mechanisms in lithium ion batteries: Study of the binary metal fluoride electrodes, J. Amer. Chem. Soc., 2011, 133, 18828-18836. 17. Gu, M.; Parent, L.R.; Mehdi, B.L.; Unocic, R.R.; McDowell, M.T.; Sacci, R.L.; Xu, W.; Connell, J.G.; Xu, P.; Abellan, P.; Chen, X.; Zhang, Y.; Perea, D.E.; Evans, J.E.; Lauhon, L.J.; Zhang, J.-G.; Liu, J.; Browning, N.D.; Cui, Y.; Arslan, I.; Wang, C.-M., Demonstration of an electrochemical liquid cell for operando transmission electron microscopy observation of the lithiation/delithiation behavior of Si nanowire battery anodes, Nano Lett., 2013, 13, 6106-6112. 18. Ross, F.M., Opportunities and challenges in liquid cell electron microscopy, Science, 2015, 350, aaa9886. 150 PANEL 6 REPORTPDF Image | Next Generation Electrical Energy Storage
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