Molecular dynamics study of surfactant characteristics and aggregation behavior in pesticidal nanoemulsions

Nanoemulsions are widely recognized for their versatile applications, including in pesticide formulations, where their efficacy is influenced by the delicate interplay between low- and high-energy surfactant dynamics. This study investigates the effects of surfactant characteristics on aggregation behavior at the oil/water interface in bio-oil-in-water nanoemulsions. Molecular Dynamics (MD) simulations are employed to provide detailed molecular-level insights into the structure, dynamics, and behavior of these nanoemulsions. The study investigates the assembly and structure of reverse micelles (RMs) within the nanoemulsion, particularly focusing on the collective behavior and arrangement of Tween 80 and Span 80 molecules. This examination is conducted through molecular dynamics (MD) simulations utilizing the united- atom method. Analysing the self-assembly of micelles from a uniform blend of bio-oil, water, and surfactant molecules uncovers how the shape of reverse micelles (RMs) relies on the proportion of surfactants present. This research thoroughly describes the makeup of both single and combined surfactants. It shows how water molecules are arranged within reverse micelles, revealing why using a mix of surfactants is advantageous. Radial distribution function (RDF) analysis investigates the hydrophilic effects of both surfactants, while angles between head groups and tail chains are utilized to study hydrophobic properties. Dynamic oil/water interface tension measurements are employed to determine the most favourable ratio of mixed surfactants for reducing interfacial tension. In summary, this research offers valuable insights into how the properties of surfactants influence the behavior of pesticide nanoemulsions, informing the design and optimization of effective pesticide formulations. Furthermore, the study offers insights into optimizing surfactant ratios for enhanced interfacial tension reduction, contributing to the development of more efficient pesticidal nanoemulsions.

Audience Take Away Notes: 

• The presentation will elucidate the intricate dynamics of surfactants, particularly sorbitan monooleate (Span 80) and sorbitan monooleate (Tween 80), within bio-oil-in-water nanoemulsions. Attendees will gain insights into how different surfactant characteristics influence aggregation behavior and reverse micelle formation at the oil/water interface
• By learning about the molecular-level insights provided by Molecular Dynamics (MD) simulations, attendees will discover strategies for optimizing surfactant ratios to enhance interfacial tension reduction. This knowledge can be directly applied in designing and formulating more efficient pesticide formulations
• The detailed molecular insights provided by this study offer a valuable resource for faculty members looking to expand their research or incorporate cutting-edge topics into their teaching curriculum. The methodologies and findings presented can serve as a foundation for further exploration in the fields of nanoemulsions, surfactant dynamics, and molecular simulations
• This research offers practical solutions to improve the design and optimization of pesticidal nanoemulsions. Attendees will learn how to apply the findings to simplify their job by developing more effective and stable pesticide formulations, ultimately enhancing agricultural practices and crop protection efforts
• By gaining a deeper understanding of how surfactant characteristics influence nanoemulsion behavior, designers can streamline their formulation processes and improve the accuracy of their designs. This research provides new information and insights that can assist designers in overcoming challenges related to interfacial tension reduction and nanoemulsion stability