Rapid adsorption enthalpy surface sampling (RAESS) to characterize nanoporous materials

Molecular adsorption in nanoporous materials has many large-scale industrial applications ranging from separation to storage. To design the best materials, computational simulations are key to guiding the experimentation and engineering processes. Because nanoporous materials exist in a plethora of forms, we need to speed up the existing simulation tools to be able to screen databases of hundreds of thousands of structures. Here, we describe a new algorithm that quickly calculates adsorption enthalpies by sampling the surface of the material instead of the whole porous space. This surface sampling has been tested on the CoRE MOF 2019 database and has been proven to be more than 2 orders of magnitude faster than the gold standard method (Widom insertion), with an acceptable level of error on an enthalpy value of 0.34 kJ mol(−1), and is therefore proposed as a valuable addition to the high-throughput screening toolbox.