Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence
Sign Up to like & getrecommendations! Published in 2019 at "Advanced Functional Materials"
DOI: 10.1002/adfm.201900778
Abstract: Diffusion describes the stochastic motion of particles and is often a key factor in determining the functionality of materials. Modeling diffusion of atoms can be very challenging for heterogeneous systems with high energy barriers. In… read more here.
Keywords: theory; density functional; diffusion; modeling diffusion ... See more keywords
Understanding crystal structures, ion diffusion mechanisms and sodium storage behaviors of NASICON materials
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DOI: 10.1016/j.ensm.2020.09.007
Abstract: Abstract Sodium super ionic conductor (NASICON) based electrode and electrolyte compounds offer new prospect to achieve higher energy/power densities, improved safety, and longer cycle life in sodium ion batteries (SIBs). For many years NASICON compounds… read more here.
Keywords: nasicon materials; crystal structures; diffusion; storage ... See more keywords
Multiple diffusion mechanisms of shale gas in nanoporous organic matter predicted by the local diffusivity lattice Boltzmann model
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Heat and Mass Transfer"
DOI: 10.1016/j.ijheatmasstransfer.2019.118571
Abstract: Abstract Shale gas diffusion properties in organic matter (OM) are crucial for estimating gas yield. The gas diffusion process involves multiple diffusion mechanisms namely molecular diffusion, Knudsen diffusion and transition diffusion due to the nanoporous… read more here.
Keywords: multiple diffusion; shale gas; diffusivity; diffusion ... See more keywords
Analytical Investigation of Iron-Based Stains on Carbonate Stones: Rust Formation, Diffusion Mechanisms, and Speciation
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DOI: 10.3390/molecules28041582
Abstract: In cultural heritage, unaesthetic stains on carbonate stones due to their close contacts with metals are of concern for the preservation of sculptures, monumental facades and archeological finds of various origin and antiquities. Rust stains… read more here.
Keywords: stains carbonate; carbonate stones; iron; rust formation ... See more keywords