http://rdf.ncbi.nlm.nih.gov/pubchem/patent/CN-114627982-A
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_c860c0fe21a8ff1ca8f3234bf1f60628 |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C60-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-50 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C20-50 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16C60-00 |
| filingDate | 2022-03-21-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_61a97c67b1ecc77cd4dfdc425607db03 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_c364389589e5a8f320447edf0f116dc2 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_bf23a24213e8a98a6c80477107940c69 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_99a124fc40a78a6c3848c33f702130b4 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_e587fb595bd7c8975179b2dd1291b20a |
| publicationDate | 2022-06-14-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | CN-114627982-A |
| titleOfInvention | A modeling method for arbitrary controllable and random position modification of silica surface functional groups |
| abstract | The invention relates to an arbitrarily controllable and random position modeling method for the modification of silica surface functional groups, including: importing an original unit cell structure model of silica; establishing a silica surface structure; Perform 5 × 5 supercellularization on the surface to obtain a supercell structure with 100 oxygen atoms on the surface; define the surface oxygen atom group, and program to obtain the information of each oxygen atom on the surface; set the variable N to determine the surface to generate N methyl functional groups; extract random Oxygen atoms in the sequence array, get the XYZ coordinate information of the extracted atoms; a C atom of a methyl functional group is generated above the extracted atom, and the distance from the extracted atom in the Z direction is one bond distance; the C atom of the methyl functional group It forms a bond with the original surface oxygen atom, which is hydrogenated to a ‑CH 3 functional group, and the remaining oxygen atoms are hydrogenated to a ‑OH functional group. The invention constructs microscopic models of different wettability of oil and gas reservoir minerals by accurately controlling the CH3 functional group to modify the surface structure. |
| priorityDate | 2022-03-21-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
Total number of triples: 24.