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Article
Experimental and MD Studies of Sorption of n-Butanol and Butyl Acetate on the SiO2 Surface
The adsorption/desorption of n-butanol and butyl acetate on the SiO2 surface was studied experimentally by thermokinetic spectrometry and computer molecular dynamic (MD) simulations (temperature, energy, and stru...
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Article
Comparative Characterization of Relaxed Organic–Inorganic Hybrid Perovskite Structures Using Molecular Dynamic Simulation and X-ray Diffraction Data
Materials based on organic–inorganic hybrid perovskites MAPbX3 (X = I, Cl, or Br) having unique adsorption characteristics have been considered. Theoretical investigation data obtained by molecular modeling and r...
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Article
Molecular dynamics study of perovskite structures with modified interatomic interaction potentials
The structure of compounds with the perovskite structure ABX3 (A and B are cations, X are anions O2—, F—, Cl—, Br—, and I—), which are widely used in engineering due to unique electrical, optical, and photovoltai...