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Modeling a Realistic C-S-H Structure in LAMMPS

Andrew Patchen
Department of Civil and Environmental and Engineering, University of Tennessee

Accurate modeling the molecular structure of Portland cement could play a critical role in future concrete development. Pellenq et al. has developed a model for use on the General Utility Lattice Program or GULP. The goal of this project is to convert Pellenq's et al. model so that it can work with Large-Scale Atomic/Molecular Massively Parallel Simulator or LAMMPS. LAMMPS allows for easy scaling of systems and is computationally efficient making it highly beneficial to convert the GULP model to LAMMPS. The converted model can then be used to run larger systems and investigate how the cement structure interacts with other materials. 1

Interactive Structures

Color Legend:

  • white = Calcium
  • teal = Silicon
  • purple = Calcium between layers
  • light green = free oxygen
  • pink = oxygen in water
  • grey = hydrogen


Pellenq, R. J.-M., Kushima, A., Shahsavari, R., Vliet, K. J. V., Buehler, M. J., Yip, S., & Ulm, F.-J. (2009). A realistic molecular model of cement hydrates. Proceedings of the National Academy of Sciences, 106(38), 16102-16107.

posted: May 2022.
updated: May 2022.