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Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field

Bonilla, M.R.; Lozano, A.; Escribano, B.; Carrasco, J.; Akhmatskaya, E.

(2018-04-02)

Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation processes, yet little is known about Na+ diffusion ...

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 ...

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Lozano, A.; Escribano, B.; Akhmatskaya, E.

; Carrasco, J. (2017-01-01)

Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One ...

From chemical gardens to chemobrionics

Barge, L.M.; Cardoso, S.S.S.; Cartwright, J.H.E.; Cooper, G.J.T.; Cronin, L.; de Wit, A.; Doloboff, I.J.; Escribano, B.; Goldstein, R.E.; Haudin, F.; Jones, D.E.H.; Mackay, A.L.; Maselko, J.; Pagano, J.J.; Pantaleone, J.; Russell, M.J.; Sainz-Díaz, C.I.; Steinbock, O.; Stone, D.A.; Tanimoto, Y.; Thomas, N. (2015-12-31)

Chemical gardens in laboratory chemistries ranging from silicates to polyoxometalates, in applications ranging from corrosion products to the hydration of Portland cement, and in natural settings ranging from hydrothermal ...

Multiple-time-stepping generalized hybrid Monte Carlo methods

Escribano, B.; Akhmatskaya, E.

; Reich, S.; Azpiroz, J.M. (2014-12-31)

Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2-4], molecular dynamics and hybrid Monte Carlo, can be further improved ...

Constant pressure hybrid Monte Carlo simulations in GROMACS

Fernández-Pendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E.

(2014-12-31)

Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...

Brinicles as a case of inverse chemical gardens

Cartwright, J.H.E.; Escribano, B.; González, D.L.; Sainz-Díaz, C.I.; Tuval, I. (2013-12-31)

Brinicles are hollow tubes of ice from centimeters to meters in length that form under floating sea ice in the polar oceans when dense, cold brine drains downward from sea ice to seawater close to its freezing point. When ...

Runaway electrification of friable self-replicating granular matter

Cartwright, J.H.E.; Escribano, B.; Grothe, H.; Piro, O.; Sainz-Díaz, C.I.; Tuval, I. (2013-12-31)

We establish that the nonlinear dynamics of collisions between particles favors the charging of an insulating, friable, self-replicating granular material that undergoes nucleation, growth, and fission processes; we ...

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). ...

Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: Protonation of tyr188 is necessary to prompt metal release

Mujika, J.I.; Escribano, B.; Akhmatskaya, E.

; Ugalde, J.M.; Lopez, X. (2012-12-31)

Serum transferrin (sTf) carries iron in blood serum and delivers it into cells by receptor-mediated endocytosis. The protein can also bind other metals, including aluminum. The crystal structures of the metal-free and ...