Dr. Wan is a Principal Investigator and Research Staff Scientist in the Physical and Life Sciences Directorate, Materials Science Division. Her research focuses on using multi-scale modeling and machine-learning to understand materials function and degradation during operations in energy storage and conversion devices. She has led and contributed to a number of projects in Li-ion, Na-ion, Li-S, solid-state and flow batteries, as well as hydrogen storage and  photovoltaics materials. She currently serves as the program development coordinator for energy storage in the Strategic Science Engagement Office (SSEO), in which role she facilitates the development and scaling of advanced materials and manufacturing processes to improve energy efficiency and foster energy system resilience.

Her research activities center on “beyond-ideal” materials modeling to address key processes and chemical reactions happening at complex heterogeneous and dynamically evolving interfaces that dictate long-term material performance for energy applications. She is also interested in the development of multi-scale modeling, machine-learning methodology and integrated simulation-experimental characterization approaches to establish full description of interfacial processes across multiple length/timescales.  

Ph.D. in Materials Science and Engineering, Iowa State University, Ames, IA 2013

S. Yuan, K. Kim, B. Wang, L. Feng, T.-W. Heo, B. C. Wood and L. F. Wan. “Phase instability-coupled fracture behavior in garnet LLZO solid electrolytes: a machine learning-enabled atomistic study” EES Batteries, Advance Article (2026)

S. Sagireddy, N. Rampal, S. E. Weitzner and L. F. Wan. “Integrated machine learning-molecular dynamics framework for electrolyte property prediction” EES Batteries, Advance Article (2026)

K. Kim, S. Yuan, B. C. Wood and L. F. Wan. “Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation” MRS Commun. (2026)

N. Rampal, S. E. Weitzner, F. Omenya, M. Wood, D. M. Reed, X. Li, J. R. I. Lee and L. F. Wan. “Physics-informed machine learning exploration of Na storage mechanisms in disordered carbon” Energy Storage Materials 86, 104967 (2026)

S. Yuan, S. E. Weitzner, W Jeong, S. Zhang, B. Wang, L. Feng, J. L. Kaufman, K. Kim, Y. Qi and L. F. Wan. “Modeling single-crystal battery materials – from fundamental understanding to performance evaluation” Chem. Rev. 126, 80 (2026)

W. Sun, O. G. Ridwan, W Jeong, S. O. Kucheyev, Q. Zhu and L. F. Wan. “Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning” Next Mater. 9, 101271 (2025)

S. Yuan, K. Kim, B. Wang, W. Jeong, T.-W. Heo, B. C. Wood and L. F. Wan. “A strain perturbation method for atomic stress calculation with machine-learning potentials” Phys. Rev. Res. 7, 033131 (2025)

S. E. Weitzner, B. Wang, N. Rampal, W Jeong, S. Yuan, S. Zhang, G. Bucci, N. Adelstein, S. Yan, Amy C. Marschilok and L. F. Wan. “Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries” Energy Storage Mater. 80, 104368 (2025)

S. Zhang, W. Sun, E. Lomeli, W. Jeong, S. E. Weitzner and L. F. Wan. “Benchmarking density functional theory methods for efficient calculations of strongly correlated transition metal oxides” Appl. Energy Mater. 8, 9110 (2025)

W. Sun, M. Seo, L. B. B. Aji, G. V. Taylor, A. A. Baker, S. O. Kucheyev and L. F. Wan. “First-principles simulations correlating X-ray absorption spectroscopy features to point defects in h-BN” J. Phys. Chem. Lett. 16, 3926 (2025)

J. Xiao, et al. “Assessing cathode–electrolyte interphases in batteries” Nature Energy 9, 1463 (2024)

K. Kim, N. Adelstein, A. Dive, A. Grieder, S. Kang, B. C. Wood and L. F. Wan. “Probing degradation at solid-state battery interfaces using machine-learning interatomic potential” Energy Storage Mater. 73, 103842 (2024)

L. Feng, B. Wang, K. Kim, L. F. Wan, B. C. Wood, T.-W. Heo. “Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li7La3Zr2O12-LiCoO2” Energy Storage Mater. 73, 103776 (2024)

N. Rampal, S. E. Weitzner, S. Cho, C. A. Orme, M. A. Worsley and L. F. Wan. “Structural and transport properties of battery electrolytes at sub-zero temperatures” Energy Environ. Sci. 17, 7691 (2024)

W. Jeong, W. Sun, M. Calegari Andrade, L. F. Wan, T. Willey, M. Nielsen and T. A. Pham. “Integrating machine learning potential and X-ray absorption spectroscopy for predicting chemical speciation of disordered carbon nitrides” Chem. Mater. 36, 4144 (2024)

K. Kim, A. Dive, A. Grieder, N. Adelstein, S. Kang, L. F. Wan and B. C. Wood. “Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li7La3Zr2O12 solid electrolytes” J. Chem. Phys. 156, 221101 (2022)

L. F. Wan, T. Autrey and B. C. Wood. “First-principles elucidation of initial dehydrogenation pathways in Mg(BH4)2” J. Phys. Chem. Lett. 13, 1908 (2022)

S. Li, P. Xiao, S. Kang, L. F. Wan and B. C. Wood. “Spontaneous dynamical disordering of borophenens in MgB2 and related metal Borides” Nature Comm. 12, 6268 (2021)

J. L. White, A. J. E. Rowberg, L. F. Wan, S. Kang, T. Ogitsu, R. D. Kolasinski, J. A. Whaley, A. A. Baker, J. R. I. Lee, Y.-S. Liu, L. Trotochaud, J. Guo, V. Stavila, D. Prendergast, H. Bluhm, M. D. Allendorf, B. C. Wood and F. El Gabaly. “The crucial role of dynamic surface hydroxides in the dehydrogenation of Ti doped NaAlH4” ACS Appl. Mater. Interfaces 11, 4930 (2019)

L. F. Wan, Y.-S. Liu, E. S. Cho, J. D. Forster, S. Jeong, H.-T. Wang, J. J. Urban, J. Guo and D. Prendergast. “Atomically-thin interfacial suboxide key to hydrogen storage performance enhancements of magnesium nanoparticles encapsulated in reduced graphene oxide” Nano Letters 17, 5540 (2017)

L. F. Wan, J. Incorvati, K. Poeppelmeier and D. Prendergast. “Building a fast lane for Mg diffusion in α−MoO3 by fluorine doping” Chem. Mater. 28, 6900 (2016)

L. F. Wan, B. R. Perdue, C. A. Apblett and D. Prendergast. “Mg desolvation and intercalation mechanism at the Mo6S8 Chevrel phase surface” Chem. Mater. 27, 5932 (2015)

J. J. Velasco-Velez, C. H. Wu, T. A. Pascal, L. F. Wan, J.-H. Guo, D. Prendergast and M. B. Salmeron. “The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy” Science 346, 831 (2014)

L. F. Wan and D. Prendergast. “The solvation structure of Mg ions in dichloro complex solutions from first-principles molecular dynamics and simulated x-ray absorption spectra” J. Am. Chem. Soc. 136, 14456 (2014)

S. P. Beckman, L. F. Wan, J. A. Barr and T. Nishimatsu. “Effective Hamiltonian Methods for Predicting the Electrocaloric Behavior of BaTiO3” Mater. Lett. 89, 254 (2012).

L. F. Wan and S. P. Beckman. “Fracture strength of AlLiB14” Phys. Rev. Lett. 109, 145501 (2012)

L. F. Wan, T. Nishimatsu and S. P. Beckman. “The structural, dielectric, elastic and piezoelectric properties of KNbO3 from first-principles methods” J. Appl. Phys. 111, 104107 (2012).

• Multiple publications and recognization awards from Lawrence Livermore National Laboratory
• Best Poster Award from Physical and Life Sciences Postdoc Program, Lawrence Livermore National Laboratory, May 2019
• Rohit Trivedi Best Student Paper Award from the Department of Material Science and Engineering, Iowa State University, May 2013
• Research Excellence Award from Iowa State University, Fall 2012