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General Questions and Answers / Re: Geometry optimization of Nanoparticle TiO2
« on: April 26, 2021, 11:12 »
Dear ATK users
Thank you for your reply
I checked the reference of forcefield and it is for nanoparticle: S. Kim, A. C. van Duin, and J. D. Kubicki, Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field, Journal of Materials Research, 28, p. 513, 2013.
I also used LCAO calculation and the result of optimization for TiO2 NP is the same as forcefield calculation.
Best regards
Thank you for your reply
I checked the reference of forcefield and it is for nanoparticle: S. Kim, A. C. van Duin, and J. D. Kubicki, Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field, Journal of Materials Research, 28, p. 513, 2013.
I also used LCAO calculation and the result of optimization for TiO2 NP is the same as forcefield calculation.
Best regards