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ORNL/SPR-2019/1407 First Experiments: New Science Opportunities at the Spallation Neutron Source Second Target Station Date Published: December 2019 Prepared by OAK RIDGE NATIONAL LABORATORY Oak Ridge, Tennessee 37831-6283 managed by UT-BATTELLE, LLC for the US DEPARTMENT OF ENERGY under contract DE-AC05-00OR22725 On the Cover 1 6 2 5 3 4 1. Neutron scattering (in combination with X-ray scattering) provided new insights into how a fungal lytic polysaccharide monooxygenase breaks down cellulose. Knowing how oxygen molecules (red) bind to catalytic elements (illustrated by a single copper ion) will guide researchers in developing more efficient, cost-effective biofuel production methods [O’Dell, W. B.; Agarwal, P. K.; Meilleur, F. Angew. Chem. Int. Ed. 2017, 56, 767– 770]. Neutron instrument used: IMAGINE at HFIR. Image source: ORNL/Jill Hemman. 2. Neutron interactions revealed the orthorhombic structure of the hybrid perovskite stabilized by the strong hydrogen bonds between the nitrogen substituent of the methylammonium cations and the bromides on the corner-linked PbBr6 octahedra [Yang, B.; Ming, W.; Du, M-H.; Keum, J. K.; Puretzky, A. A.; Rouleau, C. M.; Huang, J.; Geohegan, D. B.; Wang, X.; Xiao, K. Adv. Mater. 2018, 30, 1705801]. Neutron instrument used: TOPAZ at SNS. Image source: ORNL/Jill Hemman. 3. Neutrons were used to examine the origins of unusual magnetic behavior in ytterbium-magnesium-gallium- tetraoxide (YbMgGaO4), a rare earth–based metal oxide that is a quantum spin liquid candidate [Paddison, J. A. M.; Daum, M.; Dun, Z.; Ehlers, G.; Liu, Y.; Stone, M. B.; Zhou, H.; Mourigal, M. Nature Phys. 2017, 13, 117–122]. Neutron instruments used: CNCS and SEQUOIA at SNS. Image source: ORNL/Jill Hemman. 4. Neutron scattering and ab initio simulations were used to document the discovery of a new “quantum tunneling state” of the water molecule confined in 5 Å channels in the mineral beryl [Kolesnikov, A. I.; Reiter, G. F.; Choudhury, N.; Prisk, T. R.; Mamontov, E.; Podlesnyak, A.; Ehlers, G.; Seel, A. G.; Wesolowski, D. J.; Anovitz, L. M. Phys. Rev. Lett. 2016, 116, 167802]. Neutron instruments used: SEQUOIA and CNCS at SNS; VESUVIO at ISIS Neutron and Muon Source, Rutherford Appleton Laboratory. Image source: ORNL. 5. Neutrons were used to determine how cholesterol enhances the binding of proteins to cell membranes [Doktorova, M.; Heberle, F. A.; Kingston, R. L.; Khelashvili, G.; Cuendet, M. A.; Wen, Y.; Katsaras, J.; Feigenson, G. W.; Vogt, V. M.; Dick, R. A. Biophys. J. 2017, 113, 2004–2015]. Neutron instrument used: EQ-SANS at SNS. Image source: ORNL/Jill Hemman. 6. Neutron scattering revealed a pattern characteristic of the emergent electron motion in the quantum spin liquid state in the three-dimensional antiferromagnet NaCaNi2F7 [Plumb, K. W.; Changlani, H. J.; Scheie, A.; Zhang, S.; Krizan, J. W.; Rodriguez-Rivera, J. A.; Qiu, Y.; Winn, B.; Cava, R. J.; Broholm, C. L. Nature Phys. 2019, 15, 54–59]. Neutron instruments used: HYSPEC at SNS and MACS spectrometer at the NIST Center for Neutron Research. Image source: Brown University/Kemp Plumb and ORNL/Genevieve Martin. ii Contents On the Cover ............................................................................................................................................... ii List of Figures ............................................................................................................................................ vii List of Tables ............................................................................................................................................ viii Executive Summary .................................................................................................................................... 1 1. Introduction .......................................................................................................................................... 5 2. Overview of STS Neutron Beam Production ..................................................................................... 9 2.1 Production of Proton Pulses ....................................................................................................... 9 2.2 Compact Source Design ............................................................................................................ 10 3. Polymers and Soft Materials ............................................................................................................. 13 3.1 Introduction ............................................................................................................................... 13 3.2 New STS Experimental Capabilities for Soft Materials Research ....................................... 15 3.3 First STS Experiments.............................................................................................................. 17 3.3.1 Macromolecular Assembly in External Fields .............................................................. 17 3.3.2 Making Hierarchical Structures Using Charged Polymers ........................................... 19 3.3.3 Watching Polyelectrolytes at Work .............................................................................. 21 3.3.4 Discovering Advanced Soft Matter Composites In Situ ............................................... 22 3.3.5 Controlling Structure and Flow in Complex Fluids ...................................................... 24 3.4 Conclusion ................................................................................................................................. 25 4. Quantum Matter ................................................................................................................................. 28 4.1 Introduction ............................................................................................................................... 28 4.2 New STS Experimental Capabilities for Quantum Materials .............................................. 29 4.3 First STS Experiments.............................................................................................................. 30 4.3.1 Revealing the Fundamental Interactions in Quantum Disordered Materials ................ 30 4.3.2 Exploring Magnetism Beyond Thermal Equilibrium .................................................. 33 4.3.3 Understanding Structure and Dynamics of Topological Quantum Matter ................... 35 4.3.4 Tuning Emergent Quantum States of Matter ................................................................ 36 4.3.5 Exploiting Advances in Heterostructure Fabrication for Applications of Quantum Matter ............................................................................................................ 38 4.4 Conclusion ................................................................................................................................. 41 5. Materials Synthesis snd Energy Materials ....................................................................................... 46 5.1 Introduction ............................................................................................................................... 46 5.2 New STS Experimental Capabilities for Materials Synthesis and Energy Materials ................................................................................................................................... 47 5.3 First STS Experiments.............................................................................................................. 48 5.3.1 Mastering Hierarchical Assembly and Crystallization from Complex Solutions ......... 48 iii 5.3.2 Discovery and Synthesis of Functional Materials via High Pressure ........................... 51 5.3.3 In Situ Examination of Dynamic Interfaces in Batteries and Supercapacitors ............. 53 5.4 Conclusion