Clarifying the relationship between redox activity and electrochemical stability in solid electrolytes

Autor: Erik M. Kelder, Chuang Yu, Marnix Wagemaker, Violetta A. Arszelewska, Swapna Ganapathy, Chao Wang, Yaolin Xu, Niek J. J. de Klerk, Alexandros Vasileiadis, Ingo Kerkamm, Tammo K. Schwietert, Thomas Hupfer, Jart Hageman, Eveline van der Maas

Publikováno v: Nature Materials. 19:428-435

All-solid-state Li-ion batteries promise safer electrochemical energy storage with larger volumetric and gravimetric energy densities. A major concern is the limited electrochemical stability of solid electrolytes and related detrimental electrochemi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26b098a7eea0e440799bcabf4a80f8c3
https://doi.org/10.1038/s41563-019-0576-0

Ab Initio Study of Sodium Insertion in the λ-Mn

Autor: Alexandros, Vasileiadis, Brian, Carlsen, Niek J J, de Klerk, Marnix, Wagemaker

Publikováno v: Chemistry of Materials

The main challenge of sodium-ion batteries is cycling stability, which is usually compromised due to strain induced by sodium insertion. Reliable high-voltage cathode materials are needed to compensate the generally lower operating voltages of Na-ion

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::72663f60996122c61ba9835e512c083d
https://pubmed.ncbi.nlm.nih.gov/30344371

Analysis of Diffusion in Solid-State Electrolytes through MD Simulations, Improvement of the Li-Ion Conductivity in β‑Li3PS4 asan Example

Autor: Marnix Wagemaker, Eveline van der Maas, Niek J. J. de Klerk

Publikováno v: ACS Applied Energy Materials
ACS Applied Energy Materials, 1(7)

Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From molecular dynamics simulations, many properties relevant to diffusion can be obtained, including the diffusion path,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26bcc478daa21b1f5a5ad5e685c171eb
https://doi.org/10.1021/acsaem.8b00457

Explaining key properties of lithiation in TiO2-anatase Li-ion battery electrodes using phase-field modeling

Autor: Martin Z. Bazant, Marnix Wagemaker, Niek J. J. de Klerk, Raymond B. Smith, Alexandros Vasileiadis

Publikováno v: Physical Review Materials, 1(2)

The improvement of Li-ion battery performance requires development of models that capture the essential physics and chemistry in Li-ion battery electrode materials. In this paper a novel electrochemical phase-field model is presented that captures th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c798661c6f405a916d2a8c76c1a8df21
http://resolver.tudelft.nl/uuid:6cc0b033-7954-42ad-8dd7-2e9a58f08ff5

Report on the sixth blind test of organic crystal structure prediction methods

Autor: Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt

Publikováno v: Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, pp. 439-459
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecul

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0eb079431c87879fc6156350d86a5525