Photochemistry of Nanoparticles: Exploring GPU Acceleration for Enhanced Reaction Kinetics Simulation

EasyChair Preprint 14976

Abstract

The photochemical reactions of nanoparticles (NPs) play a crucial role in various applications, including photocatalysis, optoelectronics, and biomedical imaging. However, simulating the complex reaction kinetics of NP photochemistry poses significant computational challenges. This study explores the potential of Graphics Processing Unit (GPU) acceleration to enhance the simulation of photochemical reactions in nanoparticles. By leveraging GPU parallel processing capabilities, we developed a novel simulation framework that significantly accelerates the computation of reaction kinetics, enabling the exploration of large-scale NP systems. Our results demonstrate a substantial speedup (up to 10^3×) compared to traditional CPU-based simulations, allowing for the investigation of previously inaccessible timescales and length scales. The GPU-accelerated framework is applied to simulate the photochemical dynamics of metal and semiconductor NPs, revealing insights into the effects of size, shape, and surface chemistry on reaction kinetics. This work paves the way for the rational design of NP-based photochemical systems and has implications for the development of efficient computational tools in nanoscience and materials research.

Keyphrases: GPU acceleration, computational materials science, nanoparticle photochemistry, reaction kinetics simulation

@booklet{EasyChair:14976,
  author    = {Abill Robert},
  title     = {Photochemistry of Nanoparticles: Exploring GPU Acceleration for Enhanced Reaction Kinetics Simulation},
  howpublished = {EasyChair Preprint 14976},
  year      = {EasyChair, 2024}}