Oscillatory Dynamics during Methanol Electrooxidation Reaction on Pt(111)

Despite several papers describing the oscillatory methanol electrooxidation reaction (OMER) catalyzed by polycrystalline Pt, these dynamic instabilities are less explored on single crystalline surfaces. Herein, we observed and mapped for...

Atomically resolved interfacial water structures on crystalline hydrophilic and hydrophobic surfaces

Hydration layers are formed on hydrophilic crystalline surfaces immersed in water.

Рассеяние быстрых атомов и ионов кристаллической поверхностью. Ориентационные эффекты О б з о р

The features in the scattering of accelerated neutral atoms during sliding interactions with crystalline surfaces are discussed. Particular attention is paid to the phenomenon of Rainbow Scattering of neutral atoms upon their reection from an oriented crystalline surface. The physical causes of the eects and the possibility of reconstructing from the experimental data the two-particle polarization and dynamic ion-atom interaction potentials are considered.

Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach

Early hydration of tricalcium silicate (C3S) has received great attention over the years due to the increased use of composite cement with a reduced number of clinker phases, especially the addition of what should be very reactive C3S to guarantee early strength. Although many mechanisms have been proposed, the dissolution of polygonal C3S at the material interface is not yet fully understood. Over the last decade, computational methods have been developed to describe the reaction in the cementitious system. This paper proposes an atomistic insight into the early hydration and the dissolution mechanism of calcium from different crystalline planes of C3S using reactive force field (ReaxFF) combined with metadynamics (metaD). The reactivity and thermodynamic stability of different crystal planes were calculated from the dissolution profile of calcium during hydration at 298 K. The simulation results, clearly describe the higher reactivity of ( 0 1 ¯ 1 ¯ ), (011), (100), and ( 1 ¯ 00 ) surfaces of C3S due to the strong interaction with the water, whereas, the dissolution profile explains the lower reactivity of ( 1 ¯ 1 ¯ 0 ), (110), ( 0 1 ¯ 0 ) and the effect of water tessellation on the (001), (010) planes.