An article Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents WOS:000502767400009 published article about LITHIUM-ION TRANSFER; NONCOVALENT INTERACTIONS; THEORETICAL-ANALYSIS; DENSITY FUNCTIONALS; SODIUM; THERMOCHEMISTRY; IDENTIFICATION; INTERFACE; DISCOVERY; KINETICS in [Ishikawa, Atsushi; Sodeyama, Keitaro; Igarashi, Yasuhiko] Japan Sci & Technol Agcy JST, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 3330012, Japan; [Ishikawa, Atsushi; Tateyama, Yoshitaka] Natl Inst Mat Sci, Ctr Green Res Energy & Environm Mat GREEN, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan; [Ishikawa, Atsushi; Tateyama, Yoshitaka] Natl Inst Mat Sci, Int Ctr Mat Nanoarchitecton, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan; [Ishikawa, Atsushi; Sodeyama, Keitaro; Tateyama, Yoshitaka] Natl Inst Mat Sci, Ctr Mat Res Informat Integrat cMI2, Res & Serv Div Mat Data & Integrated Syst MaDIS, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan; [Ishikawa, Atsushi; Sodeyama, Keitaro] Kyoto Univ, Elements Strategy Initiat Catalysts & Batteries, Nishikyo Ku, 1-30 Goiyo Oham, Kyoto 6158245, Japan; [Igarashi, Yasuhiko; Nakayama, Tomofumi; Tateyama, Yoshitaka; Okada, Masato] Univ Tokyo, Grad Sch Frontier Sci, 5-1-5 Kashiwanoha, Kashiwa, Chiba 2778561, Japan in 2019.0, Cited 31.0. Formula: C12H10O. The Name is Diphenyl oxide. Through research, I have a further understanding and discovery of 101-84-8
We combined a data science-driven method with quantum chemistry calculations, and applied it to the battery electrolyte problem. We performed quantum chemistry calculations on the coordination energy (E-coord) of five alkali metal ions (Li, Na, K, Rb, and Cs) to electrolyte solvent, which is intimately related to ion transfer at the electrolyte/electrode interface. Three regression methods, namely, multiple linear regression (MLR), least absolute shrinkage and selection operator (LASSO), and exhaustive search with linear regression (ES-LiR), were employed to find the relationship between E-coord and descriptors. Descriptors include both ion and solvent properties, such as the radius of metal ions or the atomic charge of solvent molecules. Our results clearly indicate that the ionic radius and atomic charge of the oxygen atom that is connected to the metal ion are the most important descriptors. Good prediction accuracy for E-coord of 0.127 eV was obtained using ES-LiR, meaning that we can predict E-coord for any alkali ion without performing quantum chemistry calculations for ion-solvent pairs. Further improvement in the prediction accuracy was made by applying the exhaustive search with Gaussian process, which yields 0.016 eV for the prediction accuracy of E-coord.
Formula: C12H10O. Welcome to talk about 101-84-8, If you have any questions, you can contact Ishikawa, A; Sodeyama, K; Igarashi, Y; Nakayama, T; Tateyama, Y; Okada, M or send Email.
Reference:
Ether – Wikipedia,
,Ether | (C2H5)2O – PubChem