Evaluating the Impact of Nanoparticle Size on Photochemical Reactions: a Computational Biology Perspective with GPU Acceleration

EasyChair Preprint 15031

Abstract

Nanoparticles have garnered significant attention for their potential to enhance photochemical reactions, crucial in various applications spanning solar energy harvesting to biomedical imaging. However, the intricate relationship between nanoparticle size and photochemical reactivity remains poorly understood. This study employs computational biology approaches, leveraging GPU acceleration, to investigate the influence of nanoparticle size on photochemical reactions. Molecular dynamics simulations and quantum mechanical calculations are utilized to model nanoparticle systems, analyzing the effects of size-dependent variations on photochemical efficiency. Our results reveal significant correlations between nanoparticle diameter and photochemical yields, attributed to alterations in electron density and surface area. Notably, optimal nanoparticle sizes are identified for maximal photochemical reactivity. The integration of GPU acceleration enhances computational efficiency by orders of magnitude, facilitating large-scale simulations. This research contributes to the rational design of nanoparticle-based photochemical systems and underscores the potential of computational biology in elucidating nanoscale phenomena.

Keyphrases: computational biology, nanoparticle size, photochemical reactions

@booklet{EasyChair:15031,
  author    = {Abey Litty},
  title     = {Evaluating the Impact of Nanoparticle Size on Photochemical Reactions: a Computational Biology Perspective with GPU Acceleration},
  howpublished = {EasyChair Preprint 15031},
  year      = {EasyChair, 2024}}