Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)

Adsorption of tripeptide RGD on rutile TiO2 nanotopography surface in aqueous solution

“…The real rutile (1 1 0) surface has many defects, such as oxygen vacancies and pits [32]. Because the odd units of atoms removed along [1 1 0] may result in higher surface energy [30], substrates (nanotopography surfaces) of Models II and III are given by removing some atoms in (5 Â 6 Â 1) and (5 Â 6 Â 3) from substrate surface of Model I to create pits, respectively. Here (5 Â 6 Â 1) denotes that the number of atom units cut out from surface along the [ 1 1 0], [0 0 1] and [1 1 0] directions is 5, 6 and 1, respectively.…”

“…Since the substrate model with more than four layers away from the fixed layer describes well the surface characteristics of rutile TiO 2 (1 1 0) surface [30], in order to express sufficiently the nanotopography, our substrate models contain 16 Ti-O layers and the bottom two layers were fixed, as shown in Table 1. The substrate of Model I is perfect TiO 2 (1 1 0) surface with unit cells (10 Â 18 Â 16).…”

“…In this paper, based on our previous study on the surface energy of rutile TiO 2 (1 1 0) [30], we use real pit surfaces as substrates to study the effect of surface morphology and water on RGD adsorption by comparing with the perfect TiO 2 (1 1 0) surface through MD. We also analyze the competitive mechanisms and conformations of RGD and water adsorbed on the surfaces.…”

Effects of Zr doping on the surface energy and surface structure of UO2: Atomistic simulations

“…The accuracy and reliability of the results depend on the quality of the interatomic potentials employed in the MD simulation. As far as we know, the MD method has been successfully applied to predict the surface energy of pure UO 2 fuel [20,31,[35][36][37] and the other ionic solids [38][39][40].…”

Size-dependent surface energy density of typically fcc metallic nanomaterials

“…In the previous simulation studies, only the Eulerian surface energy density / E was considered as a constant of nanomaterials [18,29,30].…”