Synergistic adsorption of lanthanum ions and fatty acids for efficient rare-earth phosphate recovery: Surface analysis and ab initio molecular dynamics studies

Assessing the Potential of Amorphous Silica Surfaces for the Removal of Phenol from Biofuel: A Density Functional Theory Investigation

“…However, the SiO 2 -3.3 and SiO 2 -2.0 surfaces exhibit a very weak adsorption of water compared to phenol. These results should motivate the synthesis of amorphous silica having between 2 and 4 OH/nm 2 , in line with the present ones. ,,− …”

“…DFT molecular dynamics simulations − were performed using the same computational parameters, except for the cutoff energy, which was reduced to 300 eV. The simulation temperature was set to 300 K and was controlled using a Nosé–Hoover thermostat. − The simulations were performed with a time step of 1 fs, and the overall run length was 70 000 steps, i.e., our systems were modeled in a time interval of 70 ps.…”

Hydration mechanisms of scheelite from adsorption isotherms and ab initio molecular dynamics simulations

“…In this study, we investigated the adsorption of water molecules on scheelite using manometric gas sorption experiments combined with ab initio molecular dynamics (AIMD) simulations, including a correction for dispersive interactions. AIMD simulations are currently among the most powerful methods used for the description of surface phenomena, in terms of efficiency, accuracy, and computational cost [48,[61][62][63][64][65]. The isosteric enthalpy of adsorption has been used as the value to link experimental and theoretical results, since it can be determined by both methods.…”

Co-precipitation polymerization of dual functional monomers and polystyrene-co-divinylbenzene for ciprofloxacin imprinted polymer preparation

“…To catch the best possible interaction congurations, we use both static DFT relaxations based on various guess structures and 10 ps of ab initio molecular dynamics allowing to explore more deeply the congurational space. 58,59 Polymer characterization. The FT-IR spectroscopy analyses were conducted by ATR-FTIR FT/IR6600A spectrometer, Seri A012761790.…”

“…To catch the best possible interaction configurations, we use both static DFT relaxations based on various guess structures and 10 ps of ab initio molecular dynamics allowing to explore more deeply the configurational space. 58,59 …”