WebApr 13, 2024 · We calculate reflectivities of dynamically compressed water, water-ethanol mixtures, and ammonia at infrared and optical wavelengths with density functional theory and molecular dynamics simulations. The influence of the exchange-correlation functional on the results is examined in detail. Our findings indicate that the consistent use of the … WebMay 3, 2005 · Ab initio molecular dynamics: Concepts, recent developments, and future trends System-Size Scaling and Orbital Localization. AIMD calculations typically are performed by using a plane-wave expansion... Calculation of Observables: Example of IR …
Materials Chemistry and Physics - NDSU
WebMay 10, 2024 · Theoretical prediction on the elastic properties of superionic material is challenging due to the fast diffusion of cation/anion in the lattice. Here, we investigated the elastic properties of ${\\mathrm{Li}}_{2}\\mathrm{O}$ at elevated temperature and pressure using ab initio molecular dynamics (AIMD). We observed the superionic transition above … WebJan 11, 2024 · Recent progress in our group on quantum chemistry calculated intermolecular interaction potential energy functions, or ab initio force fields, for use in molecular dynamics simulations is reviewed. These ab initio force fields have been calibrated by the current state-of-the-art computational techniques with respect to the … life pharmacy manukau mall
Effect of Surface Termination on Carrier Dynamics of Metal
Web1 day ago · In this paper, we study the effect of different cationic functional groups (FGs) on the water and hydroxide ion diffusion mechanisms in nanoconfined AEM models, by comparing the effect of trimethyl alkyl ammonium (TMA) and imidazolium (IMI) FGs using fully atomistic ab initio molecular dynamics simulations.. The IMI FG was found to be a … WebJan 28, 2012 · Ab-Initio Molecular Dynamics. Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide … WebApr 30, 2012 · A statistical analysis and comparison of the numbers of the H bonds identified by using different criteria have been conducted on a Car-Parrinello ab initio … life pharmacy mirdif