	US 12,354,711 B2
	Methods and systems for screening and design of corrosion inhibitors
Dharmendr Kumar, Pune (IN); Beena Rai, Pune (IN); Abhishek Agarwal, Pune (IN); and Vinay Jain, Pune (IN)
Assigned to TATA CONSULTANCY SERVICES LIMITED, Mumbai (IN)
Filed by Tata Consultancy Services Limited, Mumbai (IN)
Filed on Jan. 27, 2023, as Appl. No. 18/102,171.
Claims priority of application No. 202221011898 (IN), filed on Mar. 4, 2022.
Prior Publication US 2023/0282315 A1, Sep. 7, 2023
Int. Cl. G16C 20/10 (2019.01); G16C 20/20 (2019.01); G16C 20/70 (2019.01)

CPC G16C 20/10 (2019.02) [G16C 20/20 (2019.02); G16C 20/70 (2019.02)]

17 Claims

1. A processor-implemented method for screening and design of corrosion inhibitors, the method comprising the steps of:

receiving, via one or more hardware processors, a plurality of corrosion inhibitor molecules from a molecular structure database, and one or more experimental conditions for each of the plurality of corrosion inhibitor molecules from an experimental repository;

determining, via the one or more hardware processors, one or more quantum chemical descriptors for each of the plurality of corrosion inhibitor molecules, using a quantum chemical descriptors calculating technique;

determining, via the one or more hardware processors, one or more molecular descriptors for each of the plurality of corrosion inhibitor molecules, using a molecular descriptors calculating technique;

predicting, via the one or more hardware processors, an inhibition efficiency (IE) for each of the plurality of corrosion inhibitor molecules, based on (i) the one or more molecular descriptors, and (ii) the one or more experimental conditions, using an IE prediction model;

determining, via the one or more hardware processors, an energy gap for each of the plurality of corrosion inhibitor molecules, based on the one or more quantum chemical descriptors for each of the plurality of corrosion inhibitor molecules;

identifying, via the one or more hardware processors, out of the plurality of corrosion inhibitor molecules, (i) a first set of corrosion inhibitor molecules having the IE greater than or equal to a predefined IE threshold, and (ii) a second set of corrosion inhibitor molecules having the IE less than the predefined IE threshold, and adding the first set of corrosion inhibitor molecules to a potential corrosion inhibitor molecules repository;

identifying, via the one or more hardware processors, out of the plurality of corrosion inhibitor molecules, (i) a third set of corrosion inhibitor molecules having the energy gap greater than a predefined energy gap threshold, and (ii) a fourth set of corrosion inhibitor molecules having the energy gap less than or equal to the predefined energy gap threshold;

forming, via the one or more hardware processors, one or more first corrosion inhibitor molecule pairs from (i) the second set of corrosion inhibitor molecules, and (ii) the third set of corrosion inhibitor molecules;

identifying, via the one or more hardware processors, one or more second corrosion inhibitor molecule pairs that satisfies a synergy criterion out of the one or more first corrosion inhibitor molecule pairs, and to add remaining first corrosion inhibitor molecule pairs to a corrosion inhibitor molecules modification repository;

determining, via the one or more hardware processors, an interaction energy for (i) each corrosion inhibitor molecule present in the fourth set of corrosion inhibitor molecules, and (ii) each corrosion inhibitor molecule pair present in the one or more second corrosion inhibitor molecule pairs;

adding, via the one or more hardware processors, each corrosion inhibitor molecule present in (i) the fourth set of corrosion inhibitor molecules, and (ii) the one or more second corrosion inhibitor molecule pairs, to one of: (i) the potential corrosion inhibitor molecules repository and (ii) the corrosion inhibitor molecules modification repository, based on the corresponding interaction energy; and

identifying, via the one or more hardware processors, a first optimal corrosion inhibitor molecule out of the one or more corrosion inhibitor molecules present in the potential corrosion inhibitor molecules repository, based on a feasibility criteria, to perform an experimental synthesis on the first optimal corrosion inhibitor molecule, and to add remaining one or more corrosion inhibitor molecules present in the potential corrosion inhibitor molecules repository to the corrosion inhibitor molecules modification repository.