Optimal selection method and system of agglomeration agent based on molecular simulation
The invention discloses an optimal selection method and system of an agglomeration agent based on molecular simulation. The method comprises the following steps: constructing a fine particulate matter surface model and an agglomeration agent molecular model; carrying out CASTEP module structure opti...
Gespeichert in:
| Hauptverfasser: | , , , , , , |
|---|---|
| Format: | Patent |
| Sprache: | chi ; eng |
| Schlagworte: | |
| Online-Zugang: | Volltext bestellen |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | |
| container_start_page | |
| container_title | |
| container_volume | |
| creator | XIAO ZHILANG WEI ZHIXIANG LIU SHIKAI DAI WEILI FAN JUNKANG JI FENGBIN ZHOU LEI |
| description | The invention discloses an optimal selection method and system of an agglomeration agent based on molecular simulation. The method comprises the following steps: constructing a fine particulate matter surface model and an agglomeration agent molecular model; carrying out CASTEP module structure optimization on the fine particulate matter surface model and the agglomeration agent molecular model; determining an adsorption point location of an agglomeration agent on the optimized fine particulate matter surface model; putting the optimized agglomeration agent molecular model on an adsorption point, and carrying out structure optimization on the whole; and calculating binding energy to complete optimization. According to the method, an accurate fine particulate matter surface model can be constructed, and based on the advantages of computer simulation, the experiment cost can be reduced, and the research and development period of an agglomeration agent can be shortened; meanwhile, the selectivity of the fine par |
| format | Patent |
| fullrecord | <record><control><sourceid>epo_EVB</sourceid><recordid>TN_cdi_epo_espacenet_CN116453607A</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>CN116453607A</sourcerecordid><originalsourceid>FETCH-epo_espacenet_CN116453607A3</originalsourceid><addsrcrecordid>eNqNyzEOwjAMQNEsDAi4gzkAElWhnVEFYoKFga0yjRsiJXFUm4Hb0yIOwPSX9-fmfs3qIwYQCtSp5wSR9MkWMFmQtyhF4B7QucCRBvwSdJQUHihkYTp4fF8BBxAfx05maWY9BqHVrwuzPh1vzXlDmVuSjB0l0ra5FEW125fVtj6U_5gP2Ys6yA</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>patent</recordtype></control><display><type>patent</type><title>Optimal selection method and system of agglomeration agent based on molecular simulation</title><source>esp@cenet</source><creator>XIAO ZHILANG ; WEI ZHIXIANG ; LIU SHIKAI ; DAI WEILI ; FAN JUNKANG ; JI FENGBIN ; ZHOU LEI</creator><creatorcontrib>XIAO ZHILANG ; WEI ZHIXIANG ; LIU SHIKAI ; DAI WEILI ; FAN JUNKANG ; JI FENGBIN ; ZHOU LEI</creatorcontrib><description>The invention discloses an optimal selection method and system of an agglomeration agent based on molecular simulation. The method comprises the following steps: constructing a fine particulate matter surface model and an agglomeration agent molecular model; carrying out CASTEP module structure optimization on the fine particulate matter surface model and the agglomeration agent molecular model; determining an adsorption point location of an agglomeration agent on the optimized fine particulate matter surface model; putting the optimized agglomeration agent molecular model on an adsorption point, and carrying out structure optimization on the whole; and calculating binding energy to complete optimization. According to the method, an accurate fine particulate matter surface model can be constructed, and based on the advantages of computer simulation, the experiment cost can be reduced, and the research and development period of an agglomeration agent can be shortened; meanwhile, the selectivity of the fine par</description><language>chi ; eng</language><subject>INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS ; PHYSICS</subject><creationdate>2023</creationdate><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://worldwide.espacenet.com/publicationDetails/biblio?FT=D&date=20230718&DB=EPODOC&CC=CN&NR=116453607A$$EHTML$$P50$$Gepo$$Hfree_for_read</linktohtml><link.rule.ids>230,308,780,885,25563,76318</link.rule.ids><linktorsrc>$$Uhttps://worldwide.espacenet.com/publicationDetails/biblio?FT=D&date=20230718&DB=EPODOC&CC=CN&NR=116453607A$$EView_record_in_European_Patent_Office$$FView_record_in_$$GEuropean_Patent_Office$$Hfree_for_read</linktorsrc></links><search><creatorcontrib>XIAO ZHILANG</creatorcontrib><creatorcontrib>WEI ZHIXIANG</creatorcontrib><creatorcontrib>LIU SHIKAI</creatorcontrib><creatorcontrib>DAI WEILI</creatorcontrib><creatorcontrib>FAN JUNKANG</creatorcontrib><creatorcontrib>JI FENGBIN</creatorcontrib><creatorcontrib>ZHOU LEI</creatorcontrib><title>Optimal selection method and system of agglomeration agent based on molecular simulation</title><description>The invention discloses an optimal selection method and system of an agglomeration agent based on molecular simulation. The method comprises the following steps: constructing a fine particulate matter surface model and an agglomeration agent molecular model; carrying out CASTEP module structure optimization on the fine particulate matter surface model and the agglomeration agent molecular model; determining an adsorption point location of an agglomeration agent on the optimized fine particulate matter surface model; putting the optimized agglomeration agent molecular model on an adsorption point, and carrying out structure optimization on the whole; and calculating binding energy to complete optimization. According to the method, an accurate fine particulate matter surface model can be constructed, and based on the advantages of computer simulation, the experiment cost can be reduced, and the research and development period of an agglomeration agent can be shortened; meanwhile, the selectivity of the fine par</description><subject>INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS</subject><subject>PHYSICS</subject><fulltext>true</fulltext><rsrctype>patent</rsrctype><creationdate>2023</creationdate><recordtype>patent</recordtype><sourceid>EVB</sourceid><recordid>eNqNyzEOwjAMQNEsDAi4gzkAElWhnVEFYoKFga0yjRsiJXFUm4Hb0yIOwPSX9-fmfs3qIwYQCtSp5wSR9MkWMFmQtyhF4B7QucCRBvwSdJQUHihkYTp4fF8BBxAfx05maWY9BqHVrwuzPh1vzXlDmVuSjB0l0ra5FEW125fVtj6U_5gP2Ys6yA</recordid><startdate>20230718</startdate><enddate>20230718</enddate><creator>XIAO ZHILANG</creator><creator>WEI ZHIXIANG</creator><creator>LIU SHIKAI</creator><creator>DAI WEILI</creator><creator>FAN JUNKANG</creator><creator>JI FENGBIN</creator><creator>ZHOU LEI</creator><scope>EVB</scope></search><sort><creationdate>20230718</creationdate><title>Optimal selection method and system of agglomeration agent based on molecular simulation</title><author>XIAO ZHILANG ; WEI ZHIXIANG ; LIU SHIKAI ; DAI WEILI ; FAN JUNKANG ; JI FENGBIN ; ZHOU LEI</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-epo_espacenet_CN116453607A3</frbrgroupid><rsrctype>patents</rsrctype><prefilter>patents</prefilter><language>chi ; eng</language><creationdate>2023</creationdate><topic>INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS</topic><topic>PHYSICS</topic><toplevel>online_resources</toplevel><creatorcontrib>XIAO ZHILANG</creatorcontrib><creatorcontrib>WEI ZHIXIANG</creatorcontrib><creatorcontrib>LIU SHIKAI</creatorcontrib><creatorcontrib>DAI WEILI</creatorcontrib><creatorcontrib>FAN JUNKANG</creatorcontrib><creatorcontrib>JI FENGBIN</creatorcontrib><creatorcontrib>ZHOU LEI</creatorcontrib><collection>esp@cenet</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>XIAO ZHILANG</au><au>WEI ZHIXIANG</au><au>LIU SHIKAI</au><au>DAI WEILI</au><au>FAN JUNKANG</au><au>JI FENGBIN</au><au>ZHOU LEI</au><format>patent</format><genre>patent</genre><ristype>GEN</ristype><title>Optimal selection method and system of agglomeration agent based on molecular simulation</title><date>2023-07-18</date><risdate>2023</risdate><abstract>The invention discloses an optimal selection method and system of an agglomeration agent based on molecular simulation. The method comprises the following steps: constructing a fine particulate matter surface model and an agglomeration agent molecular model; carrying out CASTEP module structure optimization on the fine particulate matter surface model and the agglomeration agent molecular model; determining an adsorption point location of an agglomeration agent on the optimized fine particulate matter surface model; putting the optimized agglomeration agent molecular model on an adsorption point, and carrying out structure optimization on the whole; and calculating binding energy to complete optimization. According to the method, an accurate fine particulate matter surface model can be constructed, and based on the advantages of computer simulation, the experiment cost can be reduced, and the research and development period of an agglomeration agent can be shortened; meanwhile, the selectivity of the fine par</abstract><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext_linktorsrc |
| identifier | |
| ispartof | |
| issn | |
| language | chi ; eng |
| recordid | cdi_epo_espacenet_CN116453607A |
| source | esp@cenet |
| subjects | INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS PHYSICS |
| title | Optimal selection method and system of agglomeration agent based on molecular simulation |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-12T11%3A12%3A49IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-epo_EVB&rft_val_fmt=info:ofi/fmt:kev:mtx:patent&rft.genre=patent&rft.au=XIAO%20ZHILANG&rft.date=2023-07-18&rft_id=info:doi/&rft_dat=%3Cepo_EVB%3ECN116453607A%3C/epo_EVB%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |