Method for predicting adsorbent performance

Patent metadata

Field	Value
Publication number	US-9719028-B2
Application number	US-201213416922-A
Country	US
Kind code	B2
Filing date	Mar 9, 2012
Priority date	Mar 9, 2011
Publication date	Aug 1, 2017
Grant date	Aug 1, 2017

Abstract

A method for predicting selective performance of an adsorbent is disclosed. The adsorbent is selected from a list of metals and/or metal cations for use in removing contaminants as thiophene derivatives in hydrocarbon feed. The metals or metal cations are identified from a list having a positive value for E rel , wherein the metal or metal cation having the largest value for E rel is the most selective adsorbent.

First claim

The invention claimed is:

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 rel for each of the metals and/or metal cations and each identified pair of thiophene and thiophene derivative and corresponding aromatic compound;
identifying a selective adsorbent from the metals and/or metal cations having a positive value for E rel , wherein the metal or metal cation having the largest positive value for E rel , is the most selective adsorbent, and contacting said selective adsorbent with the hydrocarbon feed containing thiophene, thiophene derivatives, and other arenes, thereby selectively adsorbing said thiophene and thiophene derivatives.

2. A method of tailoring an adsorbent to a hydrocarbon feed for selectively removing thiophene and thiophene derivatives wherein the hydrocarbon feed contains aromatics having a similar aromaticity or a same ring number corresponding to the thiophene and the thiophene derivatives, comprising the steps of:
identifying one or more thiophene and thiophene derivatives in the hydrocarbon feed;
identifying aromatics in the hydrocarbon feed having said similar aromaticity or the same ring number corresponding to the identified thiophene and thiophene derivatives;
identifying a plurality of metals and/or metal cations for consideration as candidates for the adsorbent;
computing an interaction of each the identified metals and/or metal cations with each of the identified thiophene and thiophene derivatives as a first binding energy;
computing an interaction of each the identified metals and/or metal cations with each of the identified aromatics as a second binding energy;
subtracting the first binding energy from the second binding energy to compute a binding energy difference as E rel ;
identifying at least a metal or a metal cation having a positive value for E rel , contacting said adsorbent with the hydrocarbon feed containing thiophene, thiophene derivatives, and other arenes, thereby selectively adsorbing said thiophene and thiophene derivatives.

3. The method of claim 2 , further comprising selecting the metal or metal cation having the largest positive value of E rel as a component for the adsorbent.

4. A method of enhancing selective performance of an adsorbent comprising at least a metal or a metal cation 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 the steps of:
providing a list of compounds for use as chelating agents for the metal or the metal cation to form chelated metals or chelated metal cations;
identifying 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 chelated metals or chelated metal cations on the list of compounds with each of the thiophene and thiophene derivatives as a first binding energy;
computing an interaction of each of the chelated metals or chelated 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 rel for each of the chelated metals or chelated metal cations and each identified pair of thiophene and thiophene derivative and corresponding aromatic compound;
identifying a selective adsorbent from the chelated metals or chelated metal cations having a positive value for E rel , wherein the chelated metal or chelated metal cation having the largest positive value for E rel is the most selective adsorbent, and contacting said selective adsorbent with a hydrocarbon feed containing thiophene, thiophene derivatives, and other arenes, thereby selectively adsorbing said thiophene and thiophene derivatives.

Assignees

• Bell Alexis T
• Sharma Manju
• Smit Berend
• Zhan Bi-Zeng
• He Alice Zunqing
• Univ California
• Chevron Usa Inc

Inventors

• Bell Alexis T
• Sharma Manju
• Smit Berend
• Zhan Bi-Zeng
• He Alice Zunqing

Classifications

• C10G25/003 Primary

  Specific sorbent material, not covered by C10G25/02 or C10G25/03 · CPC title

• G16C20/30

  Prediction of properties of chemical compounds, compositions or mixtures · CPC title