Designing disorder into crystalline materials

Designing Repeatable Self-Healing into Cementitious Materials

Designing self-healing into cementitious materials can open a new world of opportunities for resilient concrete infrastructure under service loading conditions. The self-healing process should be robust as well as repeatable, allowing for self-repair after multiple damage events. The repeatability poses great challenges when self-healing strategies mainly rely on the formation of low-strength c...

Designing disorder

IDPs are abundant in all eukaryotic proteomes. Short ID regions mediate some 40% of all protein-protein interactions, for instance in regulatory tails of proteins. Large ID regions occur in essential scaffolds and molecular chaperones. What makes IDPs special? IDPs don’t form rigid hydrophobic cores due to lower fractions of hydrophobic and aromatic residues (W, I, Y, F, L, H, V). They are ofte...

Phase transitions in crystalline materials

We reviewed structural phase transitions in crystalline materials, especially recent simulations and experiments on the shock-induced transitions in iron. They both confirmed a phase transition wave in the picosecond to nanosecond time scale, inferred previously from wave profile analyses. The nonequilibrium molecular dynamics simulation suggests modification of pair potentials from temperature...

Diffusion in porous crystalline materials.

The design and development of many separation and catalytic process technologies require a proper quantitative description of diffusion of mixtures of guest molecules within porous crystalline materials. This tutorial review presents a unified, phenomenological description of diffusion inside meso- and micro-porous structures. In meso-porous materials, with pore sizes 2 nm < d(p) < 50 nm, there...

Electronic Structure of Crystalline Materials