DETAILED ACTION
Claim Status
Claims 1-20 are rejected.
Notice of Pre-AIA or AIA Status
The present application, filed on or after March 16, 2013, is being examined under the first inventor to file provisions of the AIA .
Priority
This application claims Foreign Priority to application Republic of Korea application #KR10-2023-0074343, filed 06/09/2023. Foreign Priority is acknowledged. Therefore, the effective filing date of claims 1-20 is 06/09/2023.
Information Disclosure Statement
The Information Disclosure Statement filed on 12/06/2023 is in
compliance with the provisions of 37 CFR 1.97 and has been considered in full. A signed copy of list of
references cited from each IDS is included with this Office Action.
Drawings
The drawings filed on 12/06/2023 are accepted.
Claim Rejections - 35 USC § 101
35 U.S.C. 101 reads as follows:
Whoever invents or discovers any new and useful process, machine, manufacture, or composition of matter, or any new and useful improvement thereof, may obtain a patent therefor, subject to the conditions and requirements of this title.
Claims 1-20 are rejected under 35 U.S.C. 101 because the claimed invention is directed to an abstract idea without significantly more.
In accordance with MPEP § 2106, claims found to recite statutory subject matter ( Step 1 : YES) are then analyzed to determine if the claims recite any concepts that equate to an abstract idea, law of nature or natural phenomenon (Step 2A, Prong 1). In the instant application, the claims recite the following limitations that equate to an abstract idea:
1. A method of predicting lithium ion conductivity of a solid electrolyte, the method comprising:
1. creating training sets based on the crystal structure for machine learning;
1. calculating a potential specific to the simulated crystal structure by machine learning using the training sets;
1. and predicting the lithium ion conductivity of the solid electrolyte from the potential using molecular dynamics simulations.
2. The method of claim 1, wherein the training sets are created
3. The method of claim 1, wherein the potential specific to the simulated crystal structure is a Moment Tensor Potential (MTP).
4. The method of claim 1, wherein the MTP is used to calculate lithium ion diffusivity, which is then used to predict the lithium ion conductivity.
5. A method of predicting lithium ion conductivity of a solid electrolyte having an argyrodite-type crystal structure and expressed as Li6-aPS5-aXi+a (0a 1, and X = Cl, Br, or I), comprising: simulating a plurality of compounds having different ratios of an element X occupying 4c sites comprised in the argyrodite-type crystal structure;
5. assuming a virtual space comprising nxmxp cells (each of n, m and p being an integer in a range of 1 to 3), and
5. by differentially distributing the plurality of compounds to the cells based on thermodynamic stabilities of the plurality of compounds;
5. creating training sets based on the random structure for machine learning; calculating a potential specific to the random structure by machine learning using the training sets; and
5. predicting the lithium ion conductivity of the solid electrolyte from the potential using molecular dynamics simulations.
6. The method of claim 5, wherein the training sets are created using ab initio molecular dynamics (AIMD) method.
7. The method of claim 5, wherein the compounds comprise: a first compound having a ratio of the element X of 0% and a space group F43m; a second compound having a ratio of the element X of 25% and a space group R3m; a third compound having a ratio of the element X of 50% and a space group P2122; a fourth compound having a ratio of the element X of 50% and a space group P2mm; a fifth compound having a ratio of the element X of 75% and the space group R3m; and a sixth compound having a ratio of the element X of 100% and the space group F43m.
8. The method of claim 5, wherein a size of the cells is about 10 Å to about 50 Å.
9. The method of claim 5, wherein, in simulating the random structure, the plurality of compounds is differentially distributed by locating any one compound in any one cell.
10. The method of claim 5, wherein, in simulating the random structure, among the plurality of compounds, a compound having higher thermodynamic stability is distributed to a larger number of the cells, so that a ratio of the compound occupying the random structure is increased.
11. The method of claim 5, wherein, in calculating the potential of the random structure, the potential of the random structure is calculated using van der Waals (vdW)-corrected semilocal xc functional (optB88).
12. The method of claim 5, wherein the potential of the random structure is a Moment Tensor Potential (MTP).
13. A method of predicting lithium ion conductivity of a solid electrolyte having an argyrodite-type crystal structure and expressed as Li6-aPS5-aXi+a (0a 1, and X = Cl, Br, or I), comprising:
13.simulating a plurality of compounds having different ratios of an element X occupying 4c sites comprised in the argyrodite-type crystal structure;
13. assuming a virtual space comprising nxmxp cells (each of n, m and p being an integer in a range of 1 to 3), and
13. simulating a random structure by differentially distributing the 31 plurality of compounds to the cells based on thermodynamic stabilities of the plurality of compounds;
13. calculating a potential specific to the random structure; and predicting the lithium ion conductivity of the solid electrolyte from the potential using molecular dynamics simulations.
14. The method of claim 13, wherein the compounds comprise: a first compound having a ratio of the element X of 0% and a space group F43m; a second compound having a ratio of the element X of 25% and a space group R3m; a third compound having a ratio of the element X of 50% and a space group P2122; a fourth compound having a ratio of the element X of 50% and a space group P2mm; a fifth compound having a ratio of the element X of 75% and the space group R3m; and a sixth compound having a ratio of the element X of 100% and the space group F43m.
15. The method of claim 13, wherein a size of the cells is about 10 Å to about 50 Å.
16. The method of claim 13, wherein, in simulating the random structure, the plurality of compounds is differentially distributed by locating any one compound in any one cell.
17. The method of claim 13, wherein, in simulating the random structure, among the plurality of compounds, a compound having higher thermodynamic stability is distributed to a larger number of the cells, so that a ratio of the compound occupying the random structure is increased.
18. The method of claim 13, wherein, in calculating the potential of the random structure, the potential of the random structure is calculated using van der Waals (vdW)-corrected semilocal xc functional (optB88).
19. The method of claim 13, wherein the potential of the random structure is a Moment Tensor Potential (MTP).
20. The method of claim 13, wherein, in predicting the lithium ion conductivity, the lithium ion conductivity of the solid electrolyte at a temperature of about 300 K or higher and/or having a degree of crystallinity (xc) of 0.7 to 0.8 is predicted.
The limitations for “simulating,” “assuming,” “creating,” “calculating,” and “predicting” are all verbal equivalents for a series of steps that could be performed by a human being using a pen and paper. While some of the limitations state performing steps with machine learning, there are embodiments of the generically recited “machine learning” that can be performed by a human being with a pen and paper. Therefore, these limitations fall under the “Mental process” grouping of abstract ideas As such, claims 1-20 recite an abstract idea ( Step 2A, Prong 1 : YES).
Claims found to recite a judicial exception under Step 2A, Prong 1 are then further analyzed to determine if the claims as a whole integrate the recited judicial exception into a practical application or not (Step 2A, Prong 2). The instant claims recite the following additional elements:
1. simulating a crystal structure of the solid electrolyte
2. using ab initio molecular dynamics (AIMD) method.
5. simulating a random structure
The limitations for simulating a crystal structure and using AIMD amount to generally linking the abstract step of predicting connectivity to the technological field of molecular dynamics and simulation (MPEP 2106.05(h)). These judicial exception are not integrated into a practical application because the claims do not recite an additional element that reflects an improvement to technology or applies or uses the recited judicial exception to effect a particular treatment for a condition. In fact, the instant claims recite do not recite any additional elements. As such, claims 1-20 are directed to an abstract idea ( Step 2A, Prong 2 : NO).
Claims found to be directed to a judicial exception are then further evaluated to determine if the claims recite an inventive concept that provides significantly more than the judicial exception itself (Step 2B). The claims do not include additional elements that are sufficient to amount to significantly more than the judicial exception because the claims recite additional elements that equate to mere instructions to apply the recited exception in a generic way or in a generic computing environment.
Guo et al. (Front. Energy Res., 03 June 2021) provides evidence that AIMD and crystal structure simulation are well understood, routine, and conventional. The additional elements do not comprise an inventive concept when considered individually or as an ordered combination that transforms the claimed judicial exception into a patent-eligible application of the judicial exception. Therefore, the claims do not amount to significantly more than the judicial exception itself ( Step 2B : No). As such, claims 1-20 are not patent eligible.
Claim Rejections - 35 USC § 102
The following is a quotation of the appropriate paragraphs of 35 U.S.C. 102 that form the basis for the rejections under this section made in this Office action:
A person shall be entitled to a patent unless –
(a)(1) the claimed invention was patented, described in a printed publication, or in public use, on sale, or otherwise available to the public before the effective filing date of the claimed invention.
Claims 1-4 are rejected under 35 U.S.C. 102(a)(1) as being anticipated by Qi et al. (Materials Today Physics 21 (2021) 100463, newly cited).
Regarding claim 1, Qi teaches simulating the crystal structure of a solid electrolyte and creating training sets based on the structure for machine learning (pg 2 right col ¶ 3-4, pg 3 left col ¶ 1-3, fig. 2).
Potentials are calculated for the crystal structure using machine learning based on the training sets (pg 3 left col ¶ 4, fig. 2).
Lithium-ion conductivity is calculated from the potential based on the result of molecular dynamics simulations (pg 4 left col ¶ 7-8).
Regarding claim 2, the training sets of Qi are created using ab initio molecular dynamics (AIMD) (pg 2 right col ¶ 4).
Regarding claim 3, the potential calculated in Qi is a Moment Tensor Potential (MTP) (pg 3 left col ¶ 4-5).
Regarding claim 4, MTP is used in Qi to calculate lithium-ion diffusivity, which is then used to predict the lithium ion conductivity (pg 4 left col ¶ 2-6).
Claim Rejections - 35 USC § 103
The following is a quotation of 35 U.S.C. 103 which forms the basis for all obviousness rejections set forth in this Office action:
A patent for a claimed invention may not be obtained, notwithstanding that the claimed invention is not identically disclosed as set forth in section 102, if the differences between the claimed invention and the prior art are such that the claimed invention as a whole would have been obvious before the effective filing date of the claimed invention to a person having ordinary skill in the art to which the claimed invention pertains. Patentability shall not be negated by the manner in which the invention was made.
The factual inquiries for establishing a background for determining obviousness under 35 U.S.C. 103 are summarized as follows:
1. Determining the scope and contents of the prior art.
2. Ascertaining the differences between the prior art and the claims at issue.
3. Resolving the level of ordinary skill in the pertinent art.
4. Considering objective evidence present in the application indicating obviousness or nonobviousness.
This application currently names joint inventors. In considering patentability of the claims the examiner presumes that the subject matter of the various claims was commonly owned as of the effective filing date of the claimed invention(s) absent any evidence to the contrary. Applicant is advised of the obligation under 37 CFR 1.56 to point out the inventor and effective filing dates of each claim that was not commonly owned as of the effective filing date of the later invention in order for the examiner to consider the applicability of 35 U.S.C. 102(b)(2)(C) for any potential 35 U.S.C. 102(a)(2) prior art against the later invention.
Claims 5-6, 8-13, and 15-20 are rejected under 103 as being unpatentable over Qi in view of de Klerk et al. (Chem. Mater. 2016, 28, 7955−7963, newly cited) and Wang et al. (Nature Communications, (2023) 14:2924, newly cited).
Regarding claim 5, a plurality of compounds having different ratios of Iodine, Bromine, and Chlorine at the 4c site of the argyrodite structure are simulated by de Klerk’s method (pg 7956 left col ¶ 1-2, pg 7956 right col ¶ 4, pg 7597 left col ¶ 1).
De Klerk provides a suggestion about new compositions: “On the basis of these results, simulations were performed on Li5PS4X2 (X = Cl, Br, or I), which show Li-ion conductivities similar to those of Li6PS5Cl and Li6PS5Br, suggesting that the Li5PS4X2 compounds are interesting new compositions for solid state electrolytes.” (abstract)
Qi teaches simulating a structure by assuming a virtual space of nXmXp cells within a space of 1 to 3 (pg 2 right col ¶ 1-2).
Wang teaches a method for searching random molecular compositions, predicting their crystal structures by distributing compounds based on thermodynamic stability (pg 2 right col ¶ 1, pg 4 right col ¶ 3, pg 5 left col ¶ 1).
Qi teaches creating training sets from a structure for machine learning (fig. 2).
MTP is used to calculate lithium-ion diffusivity, which is then used to predict the lithium ion conductivity (pg 4 left col ¶ 2-6).
Regarding claim 6, the training sets of Qi are created using ab initio molecular dynamics (AIMD) (pg 2 right col ¶ 4).
Regarding claim 8, Qi’s cells have a size greater than ten angstroms (pg 2 left col ¶ 4).
Regarding claim 9, Qi’s compounds are differentially distributed by their location in the cells (fig. 1).
Regarding claim 10, compounds having higher thermodynamic stability are distributed to a larger number of cells such that the ratio of the compound occupying the random structure is increased (pg 2 right col ¶ 1-2).
Regarding claim 11, the potentials of the random structures were calculated using optB88 (pg 2 right col ¶ 1-2).
Regarding claim 12, the potential of the random structure is an MTP (pg 4 left col ¶ 2-6).
Claim 13 is a restatement of claim 5. Claim 15 is a restatement of claim 8. Claim 16 is a restatement of claim 9. Claim 17 is a restatement of claim 10. Claim 18 restates claim 11. Claim 19 restates claim 4. The arguments against the preceding claims apply to the restated claims, mutatis mutandis.
Regarding claim 20, Qi teaches predicting the conductivity of the solid electrolyte at temperatures of 300K and higher (fig. 6, pg 5 right col ¶ 1).
Regarding claims 5-6, 8-13, and 15-20, an invention would have been prima facie obvious to one of ordinary skill in the art at the time of the effective filing date of the invention if some teaching, suggestion, or motivation in the prior art would have led that person to combine the prior art teachings to arrive at the claimed invention. There is a suggestion to investigate compounds with the given equation (Li5PS4X2) in the text of de Klerk, because they have conductivity properties that may be advantageous for solid state electrolytes (abstract). There would be a reasonable expectation of success in making this combination to a person of ordinary skill in the art, as both methods are related to crystal structure determination (abstract). Therefore, it would have been prima facie obvious to one of ordinary skill in the art at the time to modify the method of Qi by investigating the compounds suggested by de Klerk, in order to find interesting new compounds for solid-state electrolytes (abstract).
Regarding claims 5-6, 8-13, 15-20, An invention would have been prima facie obvious to one of ordinary skill in the art at the time of the effective filing date of the invention if some teaching, suggestion, or motivation in the prior art would have led that person to combine the prior art teachings to arrive at the claimed invention. There is a teaching to use testing of random compositions satisfying a chemical equation in the text of Wang (pg 2 right col ¶ 1, pg 4 right col ¶ 3, pg 5 left col ¶ 1). There would be a reasonable expectation of success in making this combination to a person of ordinary skill in the art, as all involved methods are related to crystal structure determination. Therefore, it would have been prima facie obvious to one of ordinary skill in the art at the time to modify the method of Qi and de Klerk by implementing the random testing of Wang, in order to search for new compounds (pg 2 right col ¶ 1, pg 4 right col ¶ 3, pg 5 left col ¶ 1).
Claims 7 and 14 are rejected under 35 U.S.C. 103 as being unpatentable over Qi and Wang and de Klerk as applied to claims 5-6, 8-13, 15-20 above, and further in view of Boyle (University of Western Ontario, 2018, newly cited).
Regarding claim 7, Qi simulates crystal structures at different space groups (fig. 1). Boyle notes that there are 230 unique space groups in crystal lattices (slide 25). The process of simulating all of the possible random chemical crystal structures satisfying the given equation would produce compounds with elements at the given space groups.
Under rationale E of MPEP 2143, a claim is prima facie obvious if:
(1) a finding that at the relevant time, there had been a recognized problem or need in the art, which may include a design need or market pressure to solve a problem;
(2) a finding that there had been a finite number of identified, predictable potential solutions to the recognized need or problem;
(3) a finding that one of ordinary skill in the art could have pursued the known potential solutions with a reasonable expectation of success; and
(4) whatever additional findings based on the Graham factual inquiries may be necessary, in view of the facts of the case under consideration, to explain a conclusion of obviousness.
Qi articulates a design need: “Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While ab initio molecular dynamics have been extensively applied to study these materials, there are often large discrepancies between predicted and experimentally measured ionic conductivities and activation energies due to the high temperatures and short time scales of such simulations.” (abstract)
There are a limited set of atoms, and a limited set of locations for those atoms, in the equation suggested by de Klerk (abstract). There are a limited number of space groups for the atoms, as shown by Boyle (slide 25).
Using the random search method provided by Wang (pg 2 right col ¶ 1, pg 4 right col ¶ 3, pg 5 left col ¶ 1), an ordinary artisan could test the potential space groups and concentrations with a reasonable expectation of success because the method would test these groups.
Therefore, the invention is prima facie obvious.
Conclusion
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/G.M.H./Examiner, Art Unit 1685
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