| Predicate |
Object |
| assignee |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_145c9f3f5384842c28427a58f8f0262b |
| classificationCPCAdditional |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C10-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/B01J23-42
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/B01J35-0013
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/B01J35-006
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/B01J21-04 |
| classificationCPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C20-30
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/B82Y30-00 |
| classificationIPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/B01J20-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F17-50 |
| filingDate |
2005-02-18-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| grantDate |
2009-01-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_0b3b45a04fe3cfe2d8664df7b748e2a7
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_7c93bde09a2136e4e1fb77cdd64c5505
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_e3039e0262048ee955eabf94a330e0b7
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_550cb08d2ba68e5b5aa563333e3586b5
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_0226b471c29d55ab83e664c2ff9a8e6d
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_121cea4be785c686bdc9054b45f58d31
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_8f4a43c665e49681ed68d8126fc7f79c
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_6789b66272a23a260f7ebb51639ceb2f |
| publicationDate |
2009-01-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber |
US-7482163-B1 |
| titleOfInvention |
Method of estimating chemical reactivity of nanoparticles |
| abstract |
The catalytic efficiency of supported catalysts containing metal nanoparticles is strongly related to the chemical softness at the surfaces of such nanoparticles. The chemical softness of a nanoparticle is obtained using results from Density Functional Theory modeling, an extended version of Embedded Atom Method modeling, and continuum modeling based on size and shape of the nanoparticle. A metal nanoparticle of a certain size and shape is first modeled using the extended EAM and EAM parameters that have been validated with results from DFT modeling, to obtain atomic energy densities at each atom location. The chemical softness value at each atom location is then calculated from the atomic energy densities and various parameters that are derived based on results from DFT modeling. The surface chemical softness value is derived from the local chemical softness values based on the geometry and atomistic structure of the metal nanoparticle. |
| priorityDate |
2004-11-19-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type |
http://data.epo.org/linked-data/def/patent/Publication |