Pioneering Energy Research and Cultivating Scientific Talent in the Molten Salts in Extreme Environments (MSEE) EFRC

Matthew S. Emerson

Topological diagram depicting MSEE’s role in creating a diverse group of successful early career researchers, highlighting an increase in the number of students and postdocs year-over-year.

Salts are used for a variety of everyday purposes, most commonly for seasoning foods, adjusting the pH of pools, and de-icing roads/walkways. However, a certain class of salts, molten salts, which are liquified at high temperatures, may also have unique energy storage applications. The Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center (EFRC) is at the forefront of molten salts research, dedicated to unraveling the mysteries of these ionic compounds and their behavior in extreme environments, including molten salt reactors, high-temperature systems, and corrosive conditions. Understanding the characteristics and reactions of molten salts in such extreme environments is crucial for revolutionizing both nuclear energy and molten salt-based battery technologies, increasingly being developed for solar power generation.

A recent research highlight in the Frontiers in Energy Research newsletter detailed some of the MSEE EFRC’s cutting-edge research projects, often employing a combination of computational simulations and synchrotron spectroscopy to predict thermodynamic properties, study metal ion speciation, and explore the effects of impurities. Comprised of a network of interdisciplinary collaborators, each of which are experts in their respective discipline, members of the MSEE EFRC have prioritized working together to further enrich a mutual understanding of molten salts and drive innovation. With a renewed four-year funding in late 2022, and the addition of The University of Wisconsin Madison and University of Michigan to its collaborative network, MSEE’s impact is recognized and expanding.

Revolutionizing Energy Storage
The pioneering research conducted at the MSEE EFRC holds tremendous importance for shaping the future of energy storage technologies. MSEE's investigations span a broad spectrum of complex molten salt behaviors and characteristics, from predicting melting points1,2, a crucial factor for designing effective thermal energy storage systems, to delving deep into the intricacies of dilute impurity concentrations3, a key aspect for maintaining salt purity for optimal performance. Other efforts from the Center include guides4-7 for the scientific community to understand important topics and trends in molten salts as well as where they differ with their aqueous counterparts. Moreover, MSEE’s work toward understanding the formation of micro-pores in metal alloysf offers insights into corrosion phenomena, thus influencing material selection and design. In addition, the effect of radiation9,10 on these corrosive processes in molten salt were also studied, a crucial topic particularly for the nuclear reactor industry. Taken together, this pattern of inquiry by MSEE will unlock the potential of molten salts and establish a firm scientific basis for future advancements in various molten salt-based technologies.

Creating Highly Valued Alumni
The MSEE EFRC has demonstrated a strong capability to develop careers, as evident from the graduation of six Ph.D. students and seven postdoctoral researchers into various other professional roles. Of the six new PhDs, three began new research as postdoctoral researchers (Northeastern University, Northwestern University, and Argonne National Laboratory), one became an early career researcher (Lanzhou University), and two stayed within MSEE, becoming full-time postdocs at Idaho National laboratory and Brookhaven National Laboratory, suggesting a strong sense of community within the EFRC. Of the seven postdoctoral alumni, three have converted to full-time staff roles (Phillips 66, Meta, and Idaho National Laboratory), three transitioned into Assistant Professors (Goa University, Vellore Institute of Technology (VIT) University, and Purdue University), and one postdoctoral alumnus continued in another postdoc role at Los Alamos National Lab. The fact that MSEE’s alumni are distributed across various prominent institutions, including national labs, universities, and tech companies, points to the Center's success in preparing researchers for a diverse array of scientific careers.

Expanding Collaborations and Training Scientists
MSEE EFRC's collaborative approach and commitment to training scientists are key drivers behind its expanding impact on the broader energy research community. The Center boasts a dynamic and diverse team of ten postdoctoral researchers, nine Ph.D. students, and four full-time staff members, all hailing from a variety of prestigious institutions. The EFRC takes an integrative, multi-disciplinary approach to training to equip these scientists with a versatile set of skills to address the complexities of molten salts, preparing them for a range of future applications in the field. Exposed to this broad spectrum of scientific perspectives, early career researchers within MSEE often find themselves supported by the vast amount of experience within the Center as they tackle new scientific findings. Two notable examples include materials scientists being supported by engineering machinists on staff for sample cell production, as well as experimental chemists and computational chemists mutually supporting each other’s findings. MSEE’s multi-disciplinary approach has been crucial in the Center’s continued growth and success, and should serve as an example for the greater scientific community.

Through relentless dedication to investigating and demystifying molten salts, the MSEE EFRC has catalyzed scientific progress and nurtured a new generation of talented researchers. The profound research findings, the successful matriculation of alumni to esteemed roles, and the growing cadre of passionate scientists in its ranks all bear testament to the Center's resounding success. As it continues to broaden its collaborative network, the MSEE EFRC is poised to accelerate breakthroughs in energy storage and profoundly influence our future energy landscape.

More Information

1. Defever, R. S.;  Wang, H.;  Zhang, Y.; Maginn, E. J., Melting points of alkali chlorides evaluated for a polarizable and non-polarizable model. The Journal of Chemical Physics 2020, 153 (1), 011101, doi:10.1063/5.0012253.

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy Office of Science. MSEE work at Notre Dame was supported via subcontract from Brookhaven National Laboratory (BNL). BNL is operated under DOE contract DE-SC0012704. Computational resources were provided by the Center for Research Computing (CRC) at the University of Notre Dame. We acknowledge helpful discussions with MSEE partners Claudio Margulis (University of IA) and Vyacheslav Bryantsev (Oak Ridge National Laboratory) and their group members.

2. Defever, R. S.; Maginn, E. J., Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods. The Journal of Physical Chemistry A 2021, 125 (38), 8498-8513, doi:10.1021/acs.jpca.1c06107.

The authors acknowledge valuable discussions with Haimeng Wang and Yong Zhang and computational resources from Notre Dame’s Center for Research Computing. This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy Office of Science. MSEE work at the University of Notre Dame was supported via subcontracts from Brookhaven National Laboratory, which is operated under DOE Contract DE-SC0012704. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

3. Roy, S.;  Sharma, S.;  Karunaratne, W. V.;  Wu, F.;  Gakhar, R.;  Maltsev, D. S.;  Halstenberg, P.;  Abeykoon, M.;  Gill, S. K.;  Zhang, Y.;  Mahurin, S. M.;  Dai, S.;  Bryantsev, V. S.;  Margulis, C. J.; Ivanov, A. S., X-ray scattering reveals ion clustering of dilute chromium species in molten chloride medium. Chemical Science 2021, 12 (23), 8026-8035, doi:10.1039/d1sc01224j.

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy Office of Science. MSEE work at Iowa was supported via subcontract from Brookhaven National Laboratory (BNL). BNL and ORNL operate under DOE contracts DE-SC0012704 and DE-AC05-00OR22725, respectively. The project used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC05-00OR22725. The 28-ID-1 beamline of the National Synchrotron Light Source II was used, which is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. S. S., W. V. K., F. W. and C. J. M. acknowledge the computational resources at the University of Iowa high performance computing facility. The authors thank Dr James F. Wishart (BNL) for critically reading the manuscript and offering helpful suggestions. This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

4. Sharma, S.;  Ivanov, A. S.; Margulis, C. J., A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids. The Journal of Physical Chemistry B 2021, 125 (24), 6359-6372, doi:10.1021/acs.jpcb.1c01065.

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy Office of Science. MSEE work at the University of Iowa was supported via subcontracts from Brookhaven National Laboratory, which is operated under DOE Contract No. DE-SC0012704. Oak Ridge National Laboratory is operated under DOE Contract No. DE-AC05-00OR22725. Being a perspectives article, this work discusses data and includes figures published previously by us and others. Funding sources for those works were acknowledged in the original publications.

5. Roy, S.;  Wu, F.;  Wang, H.;  Ivanov, A. S.;  Sharma, S.;  Halstenberg, P.;  Gill, S. K.;  Milinda Abeykoon, A. M.;  Kwon, G.;  Topsakal, M.;  Layne, B.;  Sasaki, K.;  Zhang, Y.;  Mahurin, S. M.;  Dai, S.;  Margulis, C. J.;  Maginn, E. J.; Bryantsev, V. S., Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective. Phys Chem Chem Phys 2020, 22 (40), 22900-22917, doi:10.1039/d0cp03672b.

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy Office of Science. BNL and ORNL operate under DOE contracts DE-SC0012704 and DE-AC05-00OR22725, respectively. The project used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC05-00OR22725. The 28-ID-1 beamline of the National Synchrotron Light Source II was used, which is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. HW, YZ and EJM acknowledge the computational resources of Notre Dame's Center for Research Computing. FW, SS and CJM acknowledge the computational resources at the University of Iowa high performance computing facility. MSEE work at Iowa and Notre Dame was supported via subcontract from Brookhaven National Laboratory. This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

6. Roy, S.;  Brehm, M.;  Sharma, S.;  Wu, F.;  Maltsev, D. S.;  Halstenberg, P.;  Gallington, L. C.;  Mahurin, S. M.;  Dai, S.;  Ivanov, A. S.;  Margulis, C. J.; Bryantsev, V. S., Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics. The Journal of Physical Chemistry B 2021, 125 (22), 5971-5982, doi:10.1021/acs.jpcb.1c03786.

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center funded by the U.S. Department of Energy Office of Science. MSEE work at Iowa was supported via subcontract from Brookhaven National Laboratory (BNL). BNL and ORNL operate under DOE contracts DE-SC0012704 and DE-AC05-00OR22725, respectively. M.B. acknowledges financial support by the Deutsche Forschungsgemeinschaft (DFG) through project Br 5494/1-1. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory and the National Energy Research Scientific Computing Center (NERSC), which are supported by the Office of Science of the U.S. Department of Energy under Contracts No. DE-AC05-00OR22725 and No. DE-AC02-05CH11231, respectively. This research used resources of the Advanced Photon Source operated by Argonne National Laboratory under contract no. DE-AC02-06CH11357. F.W., S.S., and C.J.M. acknowledge the computational resources at the University of Iowa high-performance computing facility.

7. Emerson, M. S.;  Sharma, S.;  Roy, S.;  Bryantsev, V. S.;  Ivanov, A. S.;  Gakhar, R.;  Woods, M. E.;  Gallington, L. C.;  Dai, S.;  Maltsev, D. S.; Margulis, C. J., Complete Description of the LaCl3–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity. Journal of the American Chemical Society 2022, doi:10.1021/jacs.2c09987.

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences. MSEE work at the University of Iowa was supported under subcontract from Brookhaven National Laboratory, which is operated under DOE contract DE-SC0012704. Work at INL and ORNL was supported by DOE contracts DE-AC07-05ID14517 and DE-AC05-00OR22725, respectively. This research used resources of the Advanced Photon Source operated by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory and the National Energy Research Scientific Computing Center (NERSC), which are supported by the Office of Science of the U.S. Department of Energy under Contract Nos. DE-AC05-00OR22725 and DE-AC02-05CH11231, respectively. M.S.E., S.S., and C.J.M. acknowledge the University of Iowa High Performance Computing Facility.

8. Yu, L.-C.;  Clark, C.;  Liu, X.;  Ronne, A.;  Layne, B.;  Halstenberg, P.;  Camino, F.;  Nykypanchuk, D.;  Zhong, H.;  Ge, M.;  Lee, W.-K.;  Ghose, S.;  Dai, S.;  Xiao, X.;  Wishart, J. F.; Chen-Wiegart, Y.-c. K., Evolution of micro-pores in Ni–Cr alloys via molten salt dealloying. Scientific Reports 2022, 12 (1), 20785, doi:10.1038/s41598-022-20286-5.

This work was supported as part of the Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center, funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. Brookhaven National Laboratory (BNL) and Oak Ridge National Laboratory are operated under DOE contracts DE-SC0012704, and DE-AC05-00OR22725, respectively. Work at Stony Brook University was supported by MSEE through a subcontract from BNL. This research used resources, the X-ray Powder Diffraction beamline (XPD, 28-ID-2) and the Full Field X-ray Imaging beamline (FXI, 18-ID) of the National Synchrotron Light Source II, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. This research used the Nanofabrication and the Materials Synthesis and Characterization Facilities of the Center for Functional Nanomaterials (CFN), which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. Chen-Wiegart group members are acknowledged for operating the XPD beamtimes together: Chonghang Zhao, Cheng-Hung Lin, and Cheng-Chu Chung. Dr. Kazuhiro Iwamatsu is acknowledged for assistance for sample preparation. We acknowledge the support on XRD data analysis provided by Dr. Jianming Bai, and the helpful discussion with Dr. James Quinn on the SEM characterization and sample preparation.

9. Ramos-Ballesteros, A.;  Gakhar, R.;  Woods, M. E.;  Horne, G. P.;  Iwamatsu, K.;  Wishart, J. F.;  Pimblott, S. M.; Laverne, J. A., Radiation-Induced Long-Lived Transients and Metal Particle Formation in Solid KCl–MgCl2 Mixtures. The Journal of Physical Chemistry C 2022, 126 (23), 9820-9830, doi:10.1021/acs.jpcc.2c01725.

This work was supported as part of the Molten Salts in Extreme Environments Energy Frontier Research Center (MSEE), funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES). BNL and INL are operated under DOE contracts DE-SC0012704 and DE-AC07-05ID14517, respectively. MSEE work at the University of Notre Dame is funded under subcontract to Brookhaven National Laboratory. The authors thank Kunal Mondal at INL for performing XRD measurements. The authors thank Prof. Ian Carmichael for making available the facilities of the Notre Dame Radiation Laboratory, which is supported by DOE BES through grant number DE-FC02-04ER15533. This contribution is NDRL-5351 from the Notre Dame Radiation Laboratory.

10. Iwamatsu, K.;  Horne, G. P.;  Gakhar, R.;  Halstenberg, P.;  Layne, B.;  Pimblott, S. M.; Wishart, J. F., Radiation-induced reaction kinetics of Zn2+ with eS- and Cl2- in Molten LiCl-KCl eutectic at 400-600 °C. Phys Chem Chem Phys 2022, 24 (41), 25088-25098, doi:10.1039/d2cp01194h.

This work was supported as part of the Molten Salts in Extreme Environments Energy Frontier Research Center, funded by the U.S. Department of Energy (US-DOE), Office of Science, Basic Energy Sciences, at BNL, INL and ORNL under contracts DE-SC0012704, DE-AC07-05ID14517, and DE-AC05-00OR22725, respectively. The Laser Electron Accelerator Facility of the BNL Accelerator Center for Energy Research is supported by the US-DOE Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under contract DE-SC0012704.

Acknowledgements

The Molten Salts in Extreme Environments (MSEE) Energy Frontier Research Center is funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

About the author(s):
Emerson

Matthew S. Emerson is a Ph.D. Candidate in the Department of Chemistry at the University of Iowa working in the Molten Salts in Extreme Environment (MSEE) EFRC. He is also serving as the U.S. DOE Basic Energy Sciences Early Career Network (BES – ECN) Representative for MSEE. He performs experimental synchrotron techniques and molecular dynamics, including polarizable force fields, DFT, and machine learning models to investigate structures and transport properties of molten salts. ORCID ID #0000-0001-7801-4734.

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