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Xiamen University - Materials Simulation

Materials simulation in energy and chemical engineering research involves the computational modeling and analysis of materials at various scales to understand their behavior and optimize their performance in engineering-related applications. Within this cluster, our focus extends to materials atomistic simulation, Computational Fluid Dynamics (CFD), Density Functional Theory (DFT) calculations, and energy materials optimization. Utilizing techniques such as molecular dynamics, DFT, and Monte Carlo simulations, researchers can investigate the structure, properties, and interactions of materials used in processes such as catalysis, energy storage, and conversion. These simulations provide valuable insights into the fundamental mechanisms governing material behavior, aiding in the design of more efficient catalysts, electrodes, and membranes. Additionally, materials simulations enable the prediction of material properties under different conditions, facilitating the development of novel materials with enhanced performance and stability. By leveraging computational tools, researchers can accelerate the discovery and optimization of materials for sustainable energy production, storage, and utilization, ultimately driving innovation in energy and chemical engineering research. Our goal is to design and optimize materials for various energy-related applications, striving to discover novel materials with enhanced properties for sustainable energy technologies.
 

Sub-elements:

  • Energy materials simulation
  • Green building simulation
  • Density functional theory (DFT) and molecular dynamics
  • Computational Fluid Dynamics (CFD)
  • Artificial intelligence (A.I.)
  • Internet of Things (IoT)