Modelling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics.

07:00 EST 7th February 2019 | BioPortfolio

Summary of "Modelling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics."

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.


Journal Details

This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626


DeepDyve research library

PubMed Articles [23684 Associated PubMed Articles listed on BioPortfolio]

Atomistic Origin of the Complex Morphological Evolution of Aluminum Nanoparticles during Oxidation: a Chain-Like Oxide Nucleation and Growth Mechanism.

Metal nanoparticles usually show different oxidation dynamics from bulk metals, which results in various oxide nanostructures because of their size-related surface effects. In this work, we have found...

Molecular-Level Understanding of Continuous Growth from Iron-Oxo Clusters to Iron Oxide Nanoparticles.

The formation of inorganic nanoparticles has been understood based on the classical crystallization theory described by a burst of nucleation, where surface energy is known to play a critical role, an...

The carbonation kinetics of calcium hydroxide nanoparticles: A Boundary Nucleation and Growth description.

The reaction of Ca(OH) with CO to form CaCO (carbonation process) is of high interest for construction materials, environmental applications and art preservation. Here, the "Boundary Nucleation and Gr...

Influence of Gas Temperature in Atmospheric Non-Equilibrium Plasma on Bactericidal Effect.

In this study, the relationship between plasma gas temperature and the bactericidal effects on five of bacteria (Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Enterococcus faecalis ...

Low-temperature graphene growth by forced convection of plasma-excited radicals.

We developed the forced convection (FC)-PECVD method for the synthesis of graphene in which a specially designed blowing plasma source is used at moderate gas pressure (1-10 Torr) and the distribution...

Clinical Trials [7344 Associated Clinical Trials listed on BioPortfolio]

Topical Silver Nanoparticles for Microbial Activity

Silver nanoparticles are one of most nanoparticles use nowadays in the research area because it has specific physical and chemical properties, in medical fields silver nanoparticles can in...

Inflammatory Response as a Prognostic Factor of Recurrence of Atrial Fibrillation After Ablation

The aim of this study is to evaluate inflammatory response as a prognostic factor of atrial fibrillation recurrency after ablation. Inflammatory response will be assessed by double measure...

Topical Application of Silver Nanoparticles and Oral Pathogens in Ill Patients

The purpose of this study is to determine whether oral topic silver nanoparticles are effective to reduce potential pathogen microbial loads in mechanical ventilation patients.

Antibacterial Properties of Silicon Incorporated With Quaternary Ammonium Polyethylenimine Nanoparticles

The aim of this study is to evaluate the antibacterial activity of crosslinked quaternary ammonium polyethylenimine (PEI) nanoparticles incorporated at 1-2% w/w in a commercial soft liner ...

The Complement Lectin Pathway After Cardiac Arrest

This study includes comatose survivors of out-of-hospital cardiac arrest treated with 24 hours or 48 hours of targeted temperature management. The overall aim is to evaluate the importanc...

Medical and Biotech [MESH] Definitions

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.

Quick Search


DeepDyve research library

Relevant Topic

Blood is a specialized bodily fluid that delivers necessary substances to the body's cells (in animals) – such as nutrients and oxygen – and transports waste products away from those same cells.  In vertebrates, it is composed of blo...

Searches Linking to this Article