Characterization of titanium dioxide nanoparticles using molecular dynamics simulations

Article Abstract:

Molecular dynamics simulations of titanium dioxide nanoparticles in the three commonly occurring phases (anatase, brookite, and rutile) are reported and the structural properties inferred by simulated X-ray diffraction patterns of the nanoparticles are investigated. The surface energy of the small rutile particles are higher that that for anatase particles of a similar size, consistent with anatase being the more stable phase of nanocrystalline titanium dioxide.

Science & research, Molecular dynamics, Titanium dioxide, Chemical properties, Nanoparticles

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Understanding polymorphic phase transformation behavior during growth of nanocrystalline aggregates: insights from TiO2

Article Abstract:

Research is presented describing the study of nancrystalline aggreagates to determine its polymorphic transformation behavior.

Observations, Chemistry, Physical and theoretical, Physical chemistry, Molecular crystals, Polymorphism (Crystallography)

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