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On the interfacial lithium dynamics in Li7La3Zr2O12:poly(ethylene oxide) (LiTFSI) composite polymer-ceramic solid electrolytes under strong polymer phase confinement
Rincón, M.
; García, F.; Cortés, H.E.; Carrasco, J.; Akhmatskaya, E. (2022-05-27)
; García, F.; Cortés, H.E.; Carrasco, J.; Akhmatskaya, E. (2022-05-27)
A better molecular-level understanding of Li+ diffusion through ceramic/polymer interfaces is key to designing high-performance composite solid-state electrolytes for all-solid-state batteries. By considering as a case ...
Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
Escribano, B.; Lozano, A.; Radivojevic, T.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E. (2017-03-07)
(2017-03-07)
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The methods accessing these scales not only have to be effective but ...
Adaptive multi-stage integrators for optimal energy conservation in molecular simulations
Fernández-Pendás, M.; Akhmatskaya, E.; Sanz-Serna, J.M. (2016-10-01)
; Sanz-Serna, J.M. (2016-10-01)
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simulations. Given a simulation problem and a step size, the method automatically chooses the optimal scheme out of an available ...
Combining stochastic and deterministic approaches within high efficiency molecular simulations
Escribano, B.; Akhmatskaya, E.; Mujika, J.I. (2013-12-31)
; Mujika, J.I. (2013-12-31)
Generalized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). ...