Heesoo Park

• Bentria, El Tayeb; Shenai, Prathamesh Mahesh; Sanvito, Stefano; Park, Heesoo; Béland, Laurent Karim & Laycock, Nicholas [Vis alle 7 forfattere av denne artikkelen] (2024). Computational demystification of iron carbonyls formation under syngas environment. npj Materials Degradation. ISSN 2397-2106. 8(1). doi: 10.1038/s41529-024-00429-x.
• Park, Heesoo; Wragg, David Stephen & Koposov, Alexey (2024). Replica exchange molecular dynamics for Li-intercalation in graphite: a new solution for an old problem. Chemical Science. ISSN 2041-6520. doi: 10.1039/d3sc06107h. Fulltekst i vitenarkiv Vis sammendrag

  Li intercalation and graphite stacking have been extensively studied because of the importance of graphite in commercial Li-ion batteries. Despite this attention, there are still questions about the atomistic structures of the intermediate states that exist during lithiation, especially when phase dynamics cause a disordered Li distribution. The Li migration event (diffusion coefficient of 10−5 nm2 ns−1) makes it difficult to explore the various Li-intercalation configurations in conventional molecular dynamics (MD) simulations with an affordable simulation timescale. To overcome these limitations, we conducted a comprehensive study using replica-exchange molecular dynamics (REMD) in combination with the ReaxFF force field. This approach allowed us to study the behavior of Li-intercalated graphite from any starting arrangement of Li at any value of x in LixC6. Our focus was on analyzing the energetic favorability differences between the relaxed structures. We rationalized the trends in formation energy on the basis of observed structural features, identifying three main structural features that cooperatively control Li rearrangement in graphite: Li distribution, graphite stacking mode and gallery height (graphene layer spacing). We also observed a tendency for clustering of Li, which could lead to dynamic local structures that approximate the staging models used to explain intercalation into graphite.

• Park, Heesoo; van Duin, Adri C. T. & Koposov, Alexey (2023). Toward Atomistic Understanding of Materials with the Conversion–Alloying Mechanism in Li-Ion Batteries. Chemistry of Materials. ISSN 0897-4756. 35(7), s. 2835–2845. doi: 10.1021/acs.chemmater.2c03603. Fulltekst i vitenarkiv
• Medina, Johanne; Ziaullah, Abdul Wahab; Park, Heesoo; Castelli, Ivano E.; Shaon, Arif & Bensmail, Halima [Vis alle 7 forfattere av denne artikkelen] (2022). Accelerating the adoption of research data management strategies. Matter. ISSN 2590-2393. 5(11), s. 3614–3642. doi: 10.1016/j.matt.2022.10.007.
• Skurtveit, Amalie; Brennhagen, Anders; Park, Heesoo; Cavallo, Carmen & Koposov, Alexey (2022). Benefits and Development Challenges for Conversion-Alloying Anode Materials in Na-Ion Batteries. Frontiers in Energy Research. ISSN 2296-598X. 10. doi: 10.3389/fenrg.2022.897755. Fulltekst i vitenarkiv

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