Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products
We compute the Hugoniot curves of both neat triaminotrinitrobenzene (TATB) and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our sampling constraints in average (SCA) method ( Maillet Appl. Math. Res. eXpress 2009, 2008, abn004 ) to Mont...
Gespeichert in:
| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (39), p.10729-10737 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 10737 |
|---|---|
| container_issue | 39 |
| container_start_page | 10729 |
| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 115 |
| creator | Bourasseau, Emeric Maillet, Jean-Bernard Desbiens, Nicolas Stoltz, Gabriel |
| description | We compute the Hugoniot curves of both neat triaminotrinitrobenzene (TATB) and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our sampling constraints in average (SCA) method ( Maillet Appl. Math. Res. eXpress 2009, 2008, abn004 ) to Monte Carlo simulations. For neat TATB, we show that the potential proposed by Rai ( Rai J. Chem. Phys. 2008, 129, 194510 ) is not accurate enough to predict the Hugoniot curve and requires some optimization of its parameters. Concerning the detonation products, thermodynamic properties at chemical equilibrium are computed using a specific reaction ensemble Monte Carlo (RxMC) method ( Bourasseau Phys. Chem. Chem. Phys. 2011, 13, 7060 ), taking into account the presence of carbon clusters in the fluid mixture. We show that this explicit description of the solid phase immersed in the fluid phase modifies the chemical equilibrium. |
| doi_str_mv | 10.1021/jp2047739 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_895854624</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1753517065</sourcerecordid><originalsourceid>FETCH-LOGICAL-a413t-858d1c4b4d235fdcc5bc98cd1dff3e2655e77b737b57de08ce4524b7ca7768db3</originalsourceid><addsrcrecordid>eNp90T1PHDEQBmALBYWPpOAPRG6iQLHgr1l7SzgSQDpIiku98treyKc9-7C9kcKvz94dUCGqGY0evcU7CJ1Qck4JoxfLNSNCSt7soUMKjFTAKHyYdqKaCmreHKCjnJeEEMqZ-IgOGFV13RA4RI_33qSYTVx7g2d6MOOgi48h49jj2_FPDD4WPBvTX7c9PThd8CJ5vfIhluSDLyl2Ljy54PDp4nJxdYZ1sBt6VzK-diWGbSD-laIdTcmf0H6vh-w-P89j9PvH98Xstpr_vLmbXc4rLSgvlQJlqRGdsIxDb42BzjTKWGr7njtWAzgpO8llB9I6oowTwEQnjZayVrbjx-jbLned4uPocmlXPhs3DDq4OOZWNaBA1ExM8vRdSSVwoJLUMNGzHd2UlpPr23XyK53-tZS0m1-0r7-Y7Jfn2LFbOfsqX8qfwNcd0Ca3yzimMPXxRtB_y-eQsw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1753517065</pqid></control><display><type>article</type><title>Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products</title><source>MEDLINE</source><source>ACS Publications</source><creator>Bourasseau, Emeric ; Maillet, Jean-Bernard ; Desbiens, Nicolas ; Stoltz, Gabriel</creator><creatorcontrib>Bourasseau, Emeric ; Maillet, Jean-Bernard ; Desbiens, Nicolas ; Stoltz, Gabriel</creatorcontrib><description>We compute the Hugoniot curves of both neat triaminotrinitrobenzene (TATB) and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our sampling constraints in average (SCA) method ( Maillet Appl. Math. Res. eXpress 2009, 2008, abn004 ) to Monte Carlo simulations. For neat TATB, we show that the potential proposed by Rai ( Rai J. Chem. Phys. 2008, 129, 194510 ) is not accurate enough to predict the Hugoniot curve and requires some optimization of its parameters. Concerning the detonation products, thermodynamic properties at chemical equilibrium are computed using a specific reaction ensemble Monte Carlo (RxMC) method ( Bourasseau Phys. Chem. Chem. Phys. 2011, 13, 7060 ), taking into account the presence of carbon clusters in the fluid mixture. We show that this explicit description of the solid phase immersed in the fluid phase modifies the chemical equilibrium.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp2047739</identifier><identifier>PMID: 21866905</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>A: Kinetics, Spectroscopy ; Algorithms ; Computational fluid dynamics ; Computer simulation ; Detonation ; Fluid flow ; Fluids ; Hugoniot curves ; Microscopy ; Molecular Dynamics Simulation ; Monte Carlo Method ; Monte Carlo methods ; TATB ; Thermodynamics ; Trinitrobenzenes - chemistry</subject><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (39), p.10729-10737</ispartof><rights>Copyright © 2011 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a413t-858d1c4b4d235fdcc5bc98cd1dff3e2655e77b737b57de08ce4524b7ca7768db3</citedby><cites>FETCH-LOGICAL-a413t-858d1c4b4d235fdcc5bc98cd1dff3e2655e77b737b57de08ce4524b7ca7768db3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jp2047739$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp2047739$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>315,782,786,2767,27083,27931,27932,56745,56795</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21866905$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bourasseau, Emeric</creatorcontrib><creatorcontrib>Maillet, Jean-Bernard</creatorcontrib><creatorcontrib>Desbiens, Nicolas</creatorcontrib><creatorcontrib>Stoltz, Gabriel</creatorcontrib><title>Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>We compute the Hugoniot curves of both neat triaminotrinitrobenzene (TATB) and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our sampling constraints in average (SCA) method ( Maillet Appl. Math. Res. eXpress 2009, 2008, abn004 ) to Monte Carlo simulations. For neat TATB, we show that the potential proposed by Rai ( Rai J. Chem. Phys. 2008, 129, 194510 ) is not accurate enough to predict the Hugoniot curve and requires some optimization of its parameters. Concerning the detonation products, thermodynamic properties at chemical equilibrium are computed using a specific reaction ensemble Monte Carlo (RxMC) method ( Bourasseau Phys. Chem. Chem. Phys. 2011, 13, 7060 ), taking into account the presence of carbon clusters in the fluid mixture. We show that this explicit description of the solid phase immersed in the fluid phase modifies the chemical equilibrium.</description><subject>A: Kinetics, Spectroscopy</subject><subject>Algorithms</subject><subject>Computational fluid dynamics</subject><subject>Computer simulation</subject><subject>Detonation</subject><subject>Fluid flow</subject><subject>Fluids</subject><subject>Hugoniot curves</subject><subject>Microscopy</subject><subject>Molecular Dynamics Simulation</subject><subject>Monte Carlo Method</subject><subject>Monte Carlo methods</subject><subject>TATB</subject><subject>Thermodynamics</subject><subject>Trinitrobenzenes - chemistry</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp90T1PHDEQBmALBYWPpOAPRG6iQLHgr1l7SzgSQDpIiku98treyKc9-7C9kcKvz94dUCGqGY0evcU7CJ1Qck4JoxfLNSNCSt7soUMKjFTAKHyYdqKaCmreHKCjnJeEEMqZ-IgOGFV13RA4RI_33qSYTVx7g2d6MOOgi48h49jj2_FPDD4WPBvTX7c9PThd8CJ5vfIhluSDLyl2Ljy54PDp4nJxdYZ1sBt6VzK-diWGbSD-laIdTcmf0H6vh-w-P89j9PvH98Xstpr_vLmbXc4rLSgvlQJlqRGdsIxDb42BzjTKWGr7njtWAzgpO8llB9I6oowTwEQnjZayVrbjx-jbLned4uPocmlXPhs3DDq4OOZWNaBA1ExM8vRdSSVwoJLUMNGzHd2UlpPr23XyK53-tZS0m1-0r7-Y7Jfn2LFbOfsqX8qfwNcd0Ca3yzimMPXxRtB_y-eQsw</recordid><startdate>20111006</startdate><enddate>20111006</enddate><creator>Bourasseau, Emeric</creator><creator>Maillet, Jean-Bernard</creator><creator>Desbiens, Nicolas</creator><creator>Stoltz, Gabriel</creator><general>American Chemical Society</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20111006</creationdate><title>Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products</title><author>Bourasseau, Emeric ; Maillet, Jean-Bernard ; Desbiens, Nicolas ; Stoltz, Gabriel</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a413t-858d1c4b4d235fdcc5bc98cd1dff3e2655e77b737b57de08ce4524b7ca7768db3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>A: Kinetics, Spectroscopy</topic><topic>Algorithms</topic><topic>Computational fluid dynamics</topic><topic>Computer simulation</topic><topic>Detonation</topic><topic>Fluid flow</topic><topic>Fluids</topic><topic>Hugoniot curves</topic><topic>Microscopy</topic><topic>Molecular Dynamics Simulation</topic><topic>Monte Carlo Method</topic><topic>Monte Carlo methods</topic><topic>TATB</topic><topic>Thermodynamics</topic><topic>Trinitrobenzenes - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bourasseau, Emeric</creatorcontrib><creatorcontrib>Maillet, Jean-Bernard</creatorcontrib><creatorcontrib>Desbiens, Nicolas</creatorcontrib><creatorcontrib>Stoltz, Gabriel</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bourasseau, Emeric</au><au>Maillet, Jean-Bernard</au><au>Desbiens, Nicolas</au><au>Stoltz, Gabriel</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2011-10-06</date><risdate>2011</risdate><volume>115</volume><issue>39</issue><spage>10729</spage><epage>10737</epage><pages>10729-10737</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>We compute the Hugoniot curves of both neat triaminotrinitrobenzene (TATB) and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our sampling constraints in average (SCA) method ( Maillet Appl. Math. Res. eXpress 2009, 2008, abn004 ) to Monte Carlo simulations. For neat TATB, we show that the potential proposed by Rai ( Rai J. Chem. Phys. 2008, 129, 194510 ) is not accurate enough to predict the Hugoniot curve and requires some optimization of its parameters. Concerning the detonation products, thermodynamic properties at chemical equilibrium are computed using a specific reaction ensemble Monte Carlo (RxMC) method ( Bourasseau Phys. Chem. Chem. Phys. 2011, 13, 7060 ), taking into account the presence of carbon clusters in the fluid mixture. We show that this explicit description of the solid phase immersed in the fluid phase modifies the chemical equilibrium.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>21866905</pmid><doi>10.1021/jp2047739</doi><tpages>9</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1089-5639 |
| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (39), p.10729-10737 |
| issn | 1089-5639 1520-5215 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_895854624 |
| source | MEDLINE; ACS Publications |
| subjects | A: Kinetics, Spectroscopy Algorithms Computational fluid dynamics Computer simulation Detonation Fluid flow Fluids Hugoniot curves Microscopy Molecular Dynamics Simulation Monte Carlo Method Monte Carlo methods TATB Thermodynamics Trinitrobenzenes - chemistry |
| title | Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-05T05%3A17%3A11IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Microscopic%20Calculations%20of%20Hugoniot%20Curves%20of%20Neat%20Triaminotrinitrobenzene%20(TATB)%20and%20of%20Its%20Detonation%20Products&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Bourasseau,%20Emeric&rft.date=2011-10-06&rft.volume=115&rft.issue=39&rft.spage=10729&rft.epage=10737&rft.pages=10729-10737&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/jp2047739&rft_dat=%3Cproquest_cross%3E1753517065%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1753517065&rft_id=info:pmid/21866905&rfr_iscdi=true |