Method for determining compression potential energy of layered stacked energetic compound molecular crystals

Method for determining compression potential energy of layered stacked energetic compound molecular crystals

The invention provides a method for determining the compression potential energy of a molecular crystal of a layered stacked energetic compound. The method comprises the following steps: step 1, acquiring molecular crystal structure data of the layered stacked energetic compound; 2, calculating and...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: LI TONG, ZHANG WEIJING, JIANG XIBO, JIN PENGGANG, REN SONGTAO, ZHANG TONGLAI
Format: Patent
Sprache:chi ; eng
Schlagworte:
INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES
MEASURING
PHYSICS
TESTING
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 LI TONG
ZHANG WEIJING
JIANG XIBO
JIN PENGGANG
REN SONGTAO
ZHANG TONGLAI
description The invention provides a method for determining the compression potential energy of a molecular crystal of a layered stacked energetic compound. The method comprises the following steps: step 1, acquiring molecular crystal structure data of the layered stacked energetic compound; 2, calculating and optimizing the molecular crystal structure data obtained in the step 1 by adopting a first principle according to predefined parameters to obtain optimized molecular crystal structure data; 3, setting a compression step number and a compression percentage of a molecular layer in the molecular crystal, and determining a compression step length according to the set compression step number and the compression percentage to obtain molecular crystal structure data after each step of compression; and finally determining the compression potential energy of the molecular crystal structure after each step of compression by adopting a first principle calculation method according to the obtained data of the molecular crystal
format Patent
fullrecord <record><control><sourceid>epo_EVB</sourceid><recordid>TN_cdi_epo_espacenet_CN114397420A</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>CN114397420A</sourcerecordid><originalsourceid>FETCH-epo_espacenet_CN114397420A3</originalsourceid><addsrcrecordid>eNqNjLEKwjAURbs4iPoPzw8QrC2IoxTFRSf3EpLbNpjmheR16N8bih_gdIZ7zl0X7gkZ2FDHkQwEcbTe-p40jyEiJcueAgu8WOUIHrGfiTtyakaEoSRKfzKXBWL1UvLkDY3soCenIuk4Z8-lbbHqMrD7cVPs77d38zggcIsUlM430javsqyry7k-Ha_VP84Xyb9DCQ</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>patent</recordtype></control><display><type>patent</type><title>Method for determining compression potential energy of layered stacked energetic compound molecular crystals</title><source>esp@cenet</source><creator>LI TONG ; ZHANG WEIJING ; JIANG XIBO ; JIN PENGGANG ; REN SONGTAO ; ZHANG TONGLAI</creator><creatorcontrib>LI TONG ; ZHANG WEIJING ; JIANG XIBO ; JIN PENGGANG ; REN SONGTAO ; ZHANG TONGLAI</creatorcontrib><description>The invention provides a method for determining the compression potential energy of a molecular crystal of a layered stacked energetic compound. The method comprises the following steps: step 1, acquiring molecular crystal structure data of the layered stacked energetic compound; 2, calculating and optimizing the molecular crystal structure data obtained in the step 1 by adopting a first principle according to predefined parameters to obtain optimized molecular crystal structure data; 3, setting a compression step number and a compression percentage of a molecular layer in the molecular crystal, and determining a compression step length according to the set compression step number and the compression percentage to obtain molecular crystal structure data after each step of compression; and finally determining the compression potential energy of the molecular crystal structure after each step of compression by adopting a first principle calculation method according to the obtained data of the molecular crystal</description><language>chi ; eng</language><subject>INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES ; MEASURING ; PHYSICS ; TESTING</subject><creationdate>2022</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&amp;date=20220426&amp;DB=EPODOC&amp;CC=CN&amp;NR=114397420A$$EHTML$$P50$$Gepo$$Hfree_for_read</linktohtml><link.rule.ids>230,309,781,886,25569,76552</link.rule.ids><linktorsrc>$$Uhttps://worldwide.espacenet.com/publicationDetails/biblio?FT=D&amp;date=20220426&amp;DB=EPODOC&amp;CC=CN&amp;NR=114397420A$$EView_record_in_European_Patent_Office$$FView_record_in_$$GEuropean_Patent_Office$$Hfree_for_read</linktorsrc></links><search><creatorcontrib>LI TONG</creatorcontrib><creatorcontrib>ZHANG WEIJING</creatorcontrib><creatorcontrib>JIANG XIBO</creatorcontrib><creatorcontrib>JIN PENGGANG</creatorcontrib><creatorcontrib>REN SONGTAO</creatorcontrib><creatorcontrib>ZHANG TONGLAI</creatorcontrib><title>Method for determining compression potential energy of layered stacked energetic compound molecular crystals</title><description>The invention provides a method for determining the compression potential energy of a molecular crystal of a layered stacked energetic compound. The method comprises the following steps: step 1, acquiring molecular crystal structure data of the layered stacked energetic compound; 2, calculating and optimizing the molecular crystal structure data obtained in the step 1 by adopting a first principle according to predefined parameters to obtain optimized molecular crystal structure data; 3, setting a compression step number and a compression percentage of a molecular layer in the molecular crystal, and determining a compression step length according to the set compression step number and the compression percentage to obtain molecular crystal structure data after each step of compression; and finally determining the compression potential energy of the molecular crystal structure after each step of compression by adopting a first principle calculation method according to the obtained data of the molecular crystal</description><subject>INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES</subject><subject>MEASURING</subject><subject>PHYSICS</subject><subject>TESTING</subject><fulltext>true</fulltext><rsrctype>patent</rsrctype><creationdate>2022</creationdate><recordtype>patent</recordtype><sourceid>EVB</sourceid><recordid>eNqNjLEKwjAURbs4iPoPzw8QrC2IoxTFRSf3EpLbNpjmheR16N8bih_gdIZ7zl0X7gkZ2FDHkQwEcbTe-p40jyEiJcueAgu8WOUIHrGfiTtyakaEoSRKfzKXBWL1UvLkDY3soCenIuk4Z8-lbbHqMrD7cVPs77d38zggcIsUlM430javsqyry7k-Ha_VP84Xyb9DCQ</recordid><startdate>20220426</startdate><enddate>20220426</enddate><creator>LI TONG</creator><creator>ZHANG WEIJING</creator><creator>JIANG XIBO</creator><creator>JIN PENGGANG</creator><creator>REN SONGTAO</creator><creator>ZHANG TONGLAI</creator><scope>EVB</scope></search><sort><creationdate>20220426</creationdate><title>Method for determining compression potential energy of layered stacked energetic compound molecular crystals</title><author>LI TONG ; ZHANG WEIJING ; JIANG XIBO ; JIN PENGGANG ; REN SONGTAO ; ZHANG TONGLAI</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-epo_espacenet_CN114397420A3</frbrgroupid><rsrctype>patents</rsrctype><prefilter>patents</prefilter><language>chi ; eng</language><creationdate>2022</creationdate><topic>INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES</topic><topic>MEASURING</topic><topic>PHYSICS</topic><topic>TESTING</topic><toplevel>online_resources</toplevel><creatorcontrib>LI TONG</creatorcontrib><creatorcontrib>ZHANG WEIJING</creatorcontrib><creatorcontrib>JIANG XIBO</creatorcontrib><creatorcontrib>JIN PENGGANG</creatorcontrib><creatorcontrib>REN SONGTAO</creatorcontrib><creatorcontrib>ZHANG TONGLAI</creatorcontrib><collection>esp@cenet</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>LI TONG</au><au>ZHANG WEIJING</au><au>JIANG XIBO</au><au>JIN PENGGANG</au><au>REN SONGTAO</au><au>ZHANG TONGLAI</au><format>patent</format><genre>patent</genre><ristype>GEN</ristype><title>Method for determining compression potential energy of layered stacked energetic compound molecular crystals</title><date>2022-04-26</date><risdate>2022</risdate><abstract>The invention provides a method for determining the compression potential energy of a molecular crystal of a layered stacked energetic compound. The method comprises the following steps: step 1, acquiring molecular crystal structure data of the layered stacked energetic compound; 2, calculating and optimizing the molecular crystal structure data obtained in the step 1 by adopting a first principle according to predefined parameters to obtain optimized molecular crystal structure data; 3, setting a compression step number and a compression percentage of a molecular layer in the molecular crystal, and determining a compression step length according to the set compression step number and the compression percentage to obtain molecular crystal structure data after each step of compression; and finally determining the compression potential energy of the molecular crystal structure after each step of compression by adopting a first principle calculation method according to the obtained data of the molecular crystal</abstract><oa>free_for_read</oa></addata></record>
fulltext fulltext_linktorsrc
identifier
ispartof
issn
language chi ; eng
recordid cdi_epo_espacenet_CN114397420A
source esp@cenet
subjects INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES
MEASURING
PHYSICS
TESTING
title Method for determining compression potential energy of layered stacked energetic compound molecular crystals
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-14T16%3A19%3A45IST&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=LI%20TONG&rft.date=2022-04-26&rft_id=info:doi/&rft_dat=%3Cepo_EVB%3ECN114397420A%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