Transferable force field for carbon dioxide adsorption in zeolites

By A. García-Sánchez, C. Ania, J. Parra, David Dubbeldam, T. Vlugt, R. Krishna, Sofía Calero. 2009

234 citations recorded by the source corpus.

We have developed a complete force field that accurately reproduces the adsorption properties of carbon dioxide in a variety of zeolites with different topologies and compositions. The force field parameters were obtained by fitting to our own experimental data and validated with available data taken from the literature. The novelty of this force field is that it is fully transferable between different zeolite framework types, and therefore, it is applicable to all possible Si/Al ratios (with sodium as extra-framework cation) and for the first time affording the prediction of topology-specific and chemical composition-specific adsorption properties.

Subfields: Biomedical Engineering, Inorganic Chemistry, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/eebacfb61f5e977edcd27263e8917640b217a607

How researchers see this paper

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

In Biomedical Engineering

1. Randall Q. Snurr
2. Sofía Calero
3. D. Ellis
4. David Dubbeldam

In Inorganic Chemistry

1. D. Ellis
2. Sofía Calero
3. Randall Q. Snurr
4. David Dubbeldam
5. O. Farha
6. J. Hupp

In Mechanical Engineering

1. David Dubbeldam
2. Randall Q. Snurr

Citations in the corpus

• RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials (2016, background): “[18,19] The chief advantage of VLE-fitted force fields is that over a large range of pressures and temperatures, the density of the fluid is accurately reproduced.”