NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.

Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.

U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Material Measurement Laboratory / Chemical Sciences Division

Chemical Informatics Group

Benchmark Results for Mixtures of TraPPE Molecules

Share

The purpose of these pages is to provide some explicit results from Monte Carlo simulations for mixtures of TraPPE molecules [1,2]. It is intended to provide guides for testing codes. Reproducing these results is a test of the correctness of codes, either written by the user or obtained elsewhere. The explicit conditions for each of the sets of results are supplied so that meaningful comparisons of your results with the ones listed here are possible.

The information presented here has been organized into several different pages.

  1. EOS-TMMC: Properties of Binary Mixtures of TraPPE Carbon Dioxide and TraPPE Nitrogen
  2. TMMC: Reference Adsorption Isotherms for N2/CO2 Mixtures in Metal-organic Frameworks

 

References

  1. Eggimann, B. L. et al., Mol Sim, 40, 101-105, 2013.
  2. TraPPE Database
Chemistry, Chemical engineering and processing, Thermochemical properties, Physics, Atomic / molecular / quantum, Thermodynamics, Standards and Reference data
Created September 5, 2024, Updated September 18, 2024
Was this page helpful?