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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.
National Science Foundation (NSF)
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