Browsing Modelling and Simulation in Life and Materials Sciences by Author "Bonilla, M.R."
Now showing items 1-4 of 4
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Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li$_7$La$_3$Zr$_2$O$_{12}$ Solid Electrolytes
García Daza, F.A.; Bonilla, M.R.; Llordés, A.; Carrasco, J.; Akhmatskaya, E.
(2018-01-09)
Garnet-structured Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$ is a promising solid electrolyte for next-generation solid-state Li batteries. However, sufficiently fast Li-ion mobility required for battery applications only emerges ... -
Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory
Bonilla, M.R.; García Daza, F.A.; Carrasco, J.; Akhmatskaya, E. (2019-08-15)
Garnet Li7La3Zr2O12 (LLZO) is a promising solid electrolyte candidate for solid-state Li-ion batteries, but at room temperature it crystallizes in a poorly Li-ion conductive tetragonal phase. To this end, partial substitution ... -
Modelling of Thermal Sterilization of high-moisture snack foods: feasibility analysis and optimization
(2018-01)High-moisture snacks, such as steamed buns and rice cakes, are traditional and popular in Asian countries. However, their shelf life is short, primarily due to microbial spoilage. Current manufacturing methods address this ... -
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 ...