United Atom Force Field for Alkanes in Nanoporous Materials

By David Dubbeldam, Sofía Calero, T. Vlugt, R. Krishna, T. Maesen, Berend Smit. 2004

305 citations recorded by the source corpus.

Subfields: Catalysis, Inorganic Chemistry, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/7212795e181e722c50a3267bd7f9821f981d6318

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Catalysis

1. David Dubbeldam
2. Randall Q. Snurr

In Inorganic Chemistry

1. Randall Q. Snurr
2. David Dubbeldam
3. Krista S. Walton
4. O. Farha
5. A. Harrison
6. Lev Sarkisov
7. J. Hupp
8. D. Ellis

In Materials Chemistry

1. Randall Q. Snurr
2. Krista S. Walton
3. Ariana Torres-Knoop
4. David Dubbeldam
5. A. Harrison
6. Lev Sarkisov
7. O. Farha
8. J. Hupp

Citations in the corpus

• Recent developments in the molecular modeling of diffusion in nanoporous materials (2007, background): “…the Fick approach the fluxes N are taken to be linearly dependent on the gradients of the loadings 7ci of all species with the “constants” of proportionality being the Fick diffusivity matrix DT, ðNÞ ¼ 2r½DT ð7cÞ ð1Þ where Ni is the molecular flux of species i in a mixture consisting…”
• On the inner workings of Monte Carlo codes (2013, result): “van der Waals: Vapour–Liquid Equilibrium (VLE) curves; inflections in isotherms [25,26]; small noble gases such as argon from second virial coefficients; in general, from comparison with experiments (e.”