Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane

Autor: Andersen, A, Rajput, NN, Han, KS, Pan, H, Govind, N, Persson, KA, Mueller, KT, Murugesan, V

Publikováno v: Chemistry of Materials, vol 31, iss 7

Molecular clustering and associated dynamic processes of lithium polysulfide species were unraveled using classical molecular dynamics and ab initio metadynamics calculations. The spectroscopic signatures of polysulfide clusters were analyzed using a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::07dc2b042ec6142a8b075b2a4aec7d01
https://escholarship.org/uc/item/9641d5db

Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes

Autor: Han, SD, Rajput, NN, Qu, X, Pan, B, He, M, Ferrandon, MS, Liao, C, Persson, KA, Burrell, AK

Publikováno v: ACS applied materials & interfaces, vol 8, iss 5
Han, SD; Rajput, NN; Qu, X; Pan, B; He, M; Ferrandon, MS; et al.(2016). Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes. ACS Applied Materials and Interfaces, 8(5), 3021-3031. doi: 10.1021/acsami.5b10024. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/9gf684r6

© 2016 American Chemical Society. Through coupled experimental analysis and computational techniques, we uncover the origin of anodic stability for a range of nonaqueous zinc electrolytes. By examination of electrochemical, structural, and transport

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::316dcffdee51173d221b1ce2c2a0dce0
https://escholarship.org/uc/item/9gf684r6

From Bulk to Interface: Solvent Exchange Dynamics and Their Role in Ion Transport and the Interfacial Model of Rechargeable Magnesium Batteries.

Autor: Chen Y; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Atwi R; Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, United States., Nguyen DT; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Bazak JD; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Hahn NT; Joint Center for Energy Storage Research (JCESR), Material, Physical and Chemical Sciences Center, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States., Ryu J; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States.; Department of Chemical and Biomolecular Engineering, Sogang University, Seoul 04107, Republic of Korea., Sears JA; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Han KS; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Song M; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Li Z; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Karkamkar AJ; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Hu JZ; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Zavadil KR; Department of Chemical and Biomolecular Engineering, Sogang University, Seoul 04107, Republic of Korea., Rajput NN; Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, United States., Mueller KT; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Murugesan V; Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, Washington 99352, United States.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 May 15; Vol. 146 (19), pp. 12984-12999. Date of Electronic Publication: 2024 May 06.

Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries.

Autor: Li Z; Davidson School of Chemical Engineering, Purdue University, West Lafayette, IN, 47907, USA. li3259@purdue.edu., Rao H; Davidson School of Chemical Engineering, Purdue University, West Lafayette, IN, 47907, USA., Atwi R; Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY, 11794, USA., Sivakumar BM; Pacific Northwest National Laboratory, Richland, WA, 99352, USA., Gwalani B; Pacific Northwest National Laboratory, Richland, WA, 99352, USA.; The Joint Center for Energy Storage Research, Pacific Northwest National Laboratory, Richland, WA, 99352, USA., Gray S; Battery Innovation Center, Newberry, IN, 47449, USA., Han KS; Pacific Northwest National Laboratory, Richland, WA, 99352, USA.; The Joint Center for Energy Storage Research, Pacific Northwest National Laboratory, Richland, WA, 99352, USA., Everett TA; Discovery Park, Purdue University, West Lafayette, IN, 47907, USA., Ajantiwalay TA; Pacific Northwest National Laboratory, Richland, WA, 99352, USA., Murugesan V; Pacific Northwest National Laboratory, Richland, WA, 99352, USA.; The Joint Center for Energy Storage Research, Pacific Northwest National Laboratory, Richland, WA, 99352, USA., Rajput NN; Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY, 11794, USA., Pol VG; Davidson School of Chemical Engineering, Purdue University, West Lafayette, IN, 47907, USA. vpol@purdue.edu.

Publikováno v: Nature communications [Nat Commun] 2023 Feb 16; Vol. 14 (1), pp. 868. Date of Electronic Publication: 2023 Feb 16.

An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions.

Autor: Atwi R; Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY, USA., Chen Y; The Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, WA, USA., Han KS; The Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, WA, USA., Mueller KT; The Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, WA, USA., Murugesan V; The Joint Center for Energy Storage Research (JCESR), Pacific Northwest National Laboratory, Richland, WA, USA., Rajput NN; Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY, USA. navnidhi.rajput@stonybrook.edu.

Publikováno v: Nature computational science [Nat Comput Sci] 2022 Feb; Vol. 2 (2), pp. 112-122. Date of Electronic Publication: 2022 Feb 28.