This tool uses molecular dynamics with the NPT ensemble to calculate the density and total energy of gas molecules. This tool allows users to select a molecule form a drop list, input a temperature and pressure and it runs the simulation with a fixed amount of molecules. The molecules used in  this tool includes; methane, ethane, propane and carbon dioxide. It is advised to choose moderate simulation conditions  (temperature range between 350K to  500K and a pressure range between 1.0e5 Pa to 2.0e6 Pa) for the best simulation results as the number of production cycles in the tool is not sufficient to get reliable results for extreme conditions.

RASPA

National Science Foundation (NSF)

Julian Umeh, Development of Simulation Tools on Nanohub as Learning Modules, Master Thesis, New Mexico State University, Las Cruces, New Mexico, December 2019. Major professor: Thomas Manz.

Researchers should cite this work as follows:

• Julian C Umeh, Thomas A Manz (2019), "NPT Simulator," https://nanohub.org/resources/npt. (DOI: 10.21981/B2E8-TS24).

  BibTex | EndNote

1. computational materials science
2. force fields
3. metal organic frameworks (MOFs)
4. MOF
5. molecular dynamics (MD)
6. nanoporous
7. RASPA