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Title: Molecular dynamics simulations of zinc oxide solubility: From bulk down to nanoparticles

The solubility of metal oxides is one of the key descriptors for the evaluation of their potential toxic effects, both in the bulk form and in nanoparticulated aggregates. This work presents a new methodology for the in silico assessment of the solubility of metal oxides, which is demonstrated using a well-studied system, ZnO. The calculation of the solubility is based on statistical thermodynamics tools combined with Density Functional Tight Binding theory for the evaluation of the free energy exchange during the dissolution process. We used models of small ZnO clusters to describe the final dissolved material, since the complete ionic dissolution of ZnO is hindered by the formation of O 2- anions in solution, which are highly unstable. Results show very good agreement between the computed solubility values and experimental data for ZnO bulk, up to 0.5 mg L -1 and equivalents of 50 μg L -1 for the free Zn 2+ cation in solution. However, the reference model for solid nanoparticles formed by free space nanoparticles can only give a limited quantitative solubility evaluation for ZnO nanoparticles.
Authors:
 [1] ; ORCiD logo [1] ;  [2] ;  [3]
  1. Univ. of Rovira, Catalonia (Spain). Dept. of Chemical Engineering
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Advanced Computing, Mathematics and Data Division
  3. Deregallera LTD, Wales (United Kingdom). Materials Science Dept.
Publication Date:
Report Number(s):
PNNL-SA-127574
Journal ID: ISSN 0278-6915; PII: S0278691517304106
Grant/Contract Number:
AC05-76RL01830; SOE1/P1/E0215; 2014 SGR 1352
Type:
Accepted Manuscript
Journal Name:
Food and Chemical Toxicology
Additional Journal Information:
Journal Volume: 112; Journal ID: ISSN 0278-6915
Publisher:
Elsevier
Research Org:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; nanoparticles; DFTB modelling; zinc oxide; solubility; molecular dynamics
OSTI Identifier:
1390577
Alternate Identifier(s):
OSTI ID: 1395281