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The very first stages of nucleation and growth of ZnO nanoparticles in a plasma reactor are studied by means of a multi-scale computational paradigm where the DFT-GGA approach is used to evaluate structure and electronic energy of small (ZnO)N clusters (N ≤ 24) that are employed as a training set (TS) for the optimization of a Reactive Force Field (RFF). Reactive Molecular Dynamics (RMD) simulations based on this tuned RFF are carried out to reproduce nucleation and growth in a realistic environment. Inside the reaction chamber the temperature is around 1200 K and the zinc atoms are oxidized in an oxygen-rich atmosphere at high pressure (about 20 atm), whereas in the quenching chamber where the temperature is lower (about 800 K) the ZnO embryo-nanoclusters are grown. The main processes ruling gas-phase nucleation and growth of ZnO nanoclusters are identified and discussed together with the dependence of the inception time and average stoichiometry of nanoclusters of different size on the composition of precursor material and physical parameters.
This article was published in the following journal.
Name: Journal of chemical theory and computation
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A layer of protein coating adsorbed by NANOPARTICLES upon entry into PLASMA or other protein-containing biological fluids, which affects how nanoparticles are internalized by cells and cleared from the body.
Nanometer-sized particles that are nanoscale in three dimensions. They include nanocrystaline materials; NANOCAPSULES; METAL NANOPARTICLES; DENDRIMERS, and QUANTUM DOTS. The uses of nanoparticles include DRUG DELIVERY SYSTEMS and cancer targeting and imaging.
Nanoparticles produced from metals whose uses include biosensors, optics, and catalysts. In biomedical applications the particles frequently involve the noble metals, especially gold and silver.
The pattern of any process, or the interrelationship of phenomena, which affects growth or change within a population.
A plasma protein that circulates in increased amounts during inflammation and after tissue damage.
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