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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)

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 ...

Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation

Akhmatskaya, E.

; Fernández-Pendás, M.; Radivojevic, T.; Sanz-Serna, J.M. (2017-10-24)

The modified Hamiltonian Monte Carlo (MHMC) methods, i.e., importance sampling methods that use modified Hamiltonians within a Hybrid Monte Carlo (HMC) framework, often outperform in sampling efficiency standard techniques ...

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)

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)

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)

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). ...