DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Autor: Anand Narayanan Krishnamoorthy, Chris J. Benmore, Ganesh Sivaraman, Andreas Heuer, Jicheng Guo, Christian Holm, Samuel Tovey

Publikováno v: The Journal of Physical Chemistry C. 124:25760-25768

Molten alkali chloride salts are a critical component in concentrated solar power and nuclear applications. Despite their ubiquity, the extreme chemical reactivity of molten alkali chlorides at high temperatures has presented a significant challenge

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f62e194c13c46c9c35c54e9d97eeea15
https://doi.org/10.1021/acs.jpcc.0c08870

High-Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research

Autor: Anass Benayad, Fuzhan Rahmanian, Diddo Diddens, Martin Winter, Christian Wölke, Yuyoung Shin, Peng Yan, Helge S. Stein, Andreas Heuer, Frédéric Le Cras, Anand Narayanan Krishnamoorthy, Maxime Legallais, Isidora Cekic-Laskovic, Moumita Maiti

Publikováno v: Advanced Energy Materials, 12 (17), Art.Nr.: 2102678
Advanced energy materials 12(17), 2102678-(2021). doi:10.1002/aenm.202102678
Advanced Energy Materials
Advanced Energy Materials, 2021, 2021, pp.2102678. ⟨10.1002/aenm.202102678⟩
Advanced Energy Materials, Wiley-VCH Verlag, 2021, 2021, pp.2102678. ⟨10.1002/aenm.202102678⟩

International audience; The timely arrival of novel materials plays a simultaneous key and critical role in bringing advances to our society as the pace at which major technological breakthroughs take place is usually dictated by the discovery rate a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffaf1a321ef549954997e7378313447b
https://publikationen.bibliothek.kit.edu/1000140462

INFLUENCE OF ANTIFREEZE PROTEINS ON LOCAL WATER STRUCTURE DYNAMICS IN PRESENCE OF OSMOLYTES

Autor: ANAND NARAYANAN KRISHNAMOORTHY

Publikováno v: TASK Quarterly, Vol 17, Iss 1-2 (2013)

Antifreeze proteins are synthesized by various organisms to enable their cells to survive subzero environment in the arctic and polar regions. These proteins produce a difference between the melting and freezing points termed as thermal hysteresis. T

Externí odkaz: https://doaj.org/article/9d20cc652e7547949b62d133f5bad877

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

Autor: Ganesh Sivaraman, Álvaro Vázquez-Mayagoitia, Marius Stan, Christian Holm, Matthias Baur, Chris J. Benmore, Anand Narayanan Krishnamoorthy, Gábor Csányi

Publikováno v: npj Computational Materials, Vol 6, Iss 1, Pp 1-8 (2020)

Funder: DOE, Office of Science, DE-AC02-06CH11357
We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92325c9830d29dce15996859d41e3e25
https://www.repository.cam.ac.uk/handle/1810/308316

Influence of Cosolutes on Chemical Equilibrium: a Kirkwood–Buff Theory for Ion Pair Association–Dissociation Processes in Ternary Electrolyte Solutions

Autor: Jens Smiatek, Anand Narayanan Krishnamoorthy, Christian Holm

Publikováno v: The Journal of Physical Chemistry C. 122:10293-10302

We present an application of the Kirkwood–Buff theory, which is introduced to describe the influence of cosolutes on the chemical equilibrium between dissociated and associated ion pairs in ternary electrolyte solutions. Our approach makes use of K

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3dae0b3d1dac7770042ae0d9a5f71568
https://doi.org/10.1021/acs.jpcc.7b12255