Diffusion dynamics and concentration of toxic materials from quantum dots-based nanotechnologies

an agent-based modeling simulation framework

Buyung Agusdinata, Mahbod Amouie, Tao Xu

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Due to their favorable electrical and optical properties, quantum dots (QDs) nanostructures have found numerous applications including nanomedicine and photovoltaic cells. However, increased future production, use, and disposal of engineered QD products also raise concerns about their potential environmental impacts. The objective of this work is to establish a modeling framework for predicting the diffusion dynamics and concentration of toxic materials released from Trioctylphosphine oxide-capped CdSe. To this end, an agent-based model simulation with reaction kinetics and Brownian motion dynamics was developed. Reaction kinetics is used to model the stability of surface capping agent particularly due to oxidation process. The diffusion of toxic Cd2+ ions in aquatic environment was simulated using an adapted Brownian motion algorithm. A calibrated parameter to reflect sensitivity to reaction rate is proposed. The model output demonstrates the stochastic spatial distribution of toxic Cd2+ ions under different values of proxy environmental factor parameters. With the only chemistry considered was oxidation, the simulation was able to replicate Cd2+ ion release from Thiol-capped QDs in aerated water. The agent-based method is the first to be developed in the QDs application domain. It adds both simplicity of the solubility and rate of release of Cd2+ ions and complexity of tracking of individual atoms of Cd at the same time.

Original languageEnglish (US)
JournalJournal of Nanoparticle Research
Volume17
Issue number1
DOIs
StatePublished - 2015
Externally publishedYes

Fingerprint

Toxic materials
Agent-based Modeling
Simulation Framework
Nanotechnology
nanotechnology
Quantum Dots
Semiconductor quantum dots
quantum dots
Ions
reaction kinetics
Reaction Kinetics
Poisons
Brownian movement
Computer simulation
Reaction kinetics
Oxidation
Brownian motion
ions
simulation
Nanomedicine

Keywords

  • Agent-based modeling simulation
  • Diffusion dynamics
  • Environmental and health effects
  • Nanomedicine
  • Quantum dots

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Modeling and Simulation
  • Chemistry(all)
  • Materials Science(all)
  • Bioengineering

Cite this

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abstract = "Due to their favorable electrical and optical properties, quantum dots (QDs) nanostructures have found numerous applications including nanomedicine and photovoltaic cells. However, increased future production, use, and disposal of engineered QD products also raise concerns about their potential environmental impacts. The objective of this work is to establish a modeling framework for predicting the diffusion dynamics and concentration of toxic materials released from Trioctylphosphine oxide-capped CdSe. To this end, an agent-based model simulation with reaction kinetics and Brownian motion dynamics was developed. Reaction kinetics is used to model the stability of surface capping agent particularly due to oxidation process. The diffusion of toxic Cd2+ ions in aquatic environment was simulated using an adapted Brownian motion algorithm. A calibrated parameter to reflect sensitivity to reaction rate is proposed. The model output demonstrates the stochastic spatial distribution of toxic Cd2+ ions under different values of proxy environmental factor parameters. With the only chemistry considered was oxidation, the simulation was able to replicate Cd2+ ion release from Thiol-capped QDs in aerated water. The agent-based method is the first to be developed in the QDs application domain. It adds both simplicity of the solubility and rate of release of Cd2+ ions and complexity of tracking of individual atoms of Cd at the same time.",
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AU - Xu, Tao

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