Patent ID: 9719028
Date: 2017-08-01
CPC Classifications: C10G,G16C

Claim:
1. A method of predicting selective performance of an adsorbent from a list of metals and/or metal cations for use in selectively removing thiophene and thiophene derivatives in a hydrocarbon feed containing aromatics having a similar aromaticity or a same ring number corresponding to the thiophene and thiophene derivatives comprising: identifying the thiophene and thiophene derivatives to be removed from the hydrocarbon feed as contaminants; identifying aromatics in the hydrocarbon feed having said similar aromaticity or the same ring number corresponding to the identified thiophene and thiophene derivatives; computing an interaction of each of the metals and/or metal cations on the list with each of the thiophene and thiophene derivatives as a first binding energy; computing an interaction of the metals and/or metal cations with one or more aromatic compounds having said similar aromaticity or the same ring number as a second binding energy; subtracting the first binding energy from the second binding energy to get a value E identifying a selective adsorbent from the metals and/or metal cations having a positive value for E