Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics
Detailed dynamical characterization of the mechanisms responsible for the formation and growth of iron oxide nanoparticles remains a significant challenge not only for experimental techniques but also for theoretical methodologies due to the nanoparticle size, long simulation times, and complexity o...
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Veröffentlicht in: | Nanoscale 2020-02, Vol.12 (5), p.3103-3111 |
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description | Detailed dynamical characterization of the mechanisms responsible for the formation and growth of iron oxide nanoparticles remains a significant challenge not only for experimental techniques but also for theoretical methodologies due to the nanoparticle size, long simulation times, and complexity of the environments. In this work, we have designed a fast computational protocol based on atomistic reactive molecular dynamics, which is capable of simulating the whole synthetic and proliferation process of the nanoparticles (greater than 10 nm) in a homogeneous medium from organometallic precursors. We have defined appropriate growth accelerating strategies based on the observed reactions, which consisted of the formation of Fe-O-Fe bridges, linking separate precursors, and Fe˙ and FeO˙ radicals. This reduced drastically the computational time allowing the simulation of NPs made of thousands of atoms (full nanometric range). We have identified the most probable reaction environments and summarized them under two distinct conditions: reductive and oxidative. The first one leads to the formation of nanoparticles with FeO stoichiometry typical of wustite, whereas the second one stabilizes stoichiometries between Fe
O
(magnetite), and Fe
O
(maghemite). In the latter case, the obtained NPs adopted, from the very early stages of the growth process, a cubic crystalline structure, typical of the oxidized FeOx bulk phases. The excellent agreement of our results with the experimental data demonstrates that the proposed protocol can provide a powerful predictive tool to describe structural features developed by the metal oxide nanoparticles and establish clear structure-property relationships. |
doi_str_mv | 10.1039/c9nr09381h |
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O
(magnetite), and Fe
O
(maghemite). In the latter case, the obtained NPs adopted, from the very early stages of the growth process, a cubic crystalline structure, typical of the oxidized FeOx bulk phases. The excellent agreement of our results with the experimental data demonstrates that the proposed protocol can provide a powerful predictive tool to describe structural features developed by the metal oxide nanoparticles and establish clear structure-property relationships.</description><identifier>ISSN: 2040-3364</identifier><identifier>EISSN: 2040-3372</identifier><identifier>DOI: 10.1039/c9nr09381h</identifier><identifier>PMID: 31965131</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Computer simulation ; Computing time ; Iron oxides ; Metal oxides ; Molecular dynamics ; Nanoparticles ; Precursors ; Stoichiometry ; Wustite</subject><ispartof>Nanoscale, 2020-02, Vol.12 (5), p.3103-3111</ispartof><rights>Copyright Royal Society of Chemistry 2020</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c352t-9583f8727547460f7d0dcfa63279a4230df6c1612bf538fc806bd32e3365a32c3</citedby><cites>FETCH-LOGICAL-c352t-9583f8727547460f7d0dcfa63279a4230df6c1612bf538fc806bd32e3365a32c3</cites><orcidid>0000-0002-5520-5914 ; 0000-0002-3419-7118</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/31965131$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Barcaro, Giovanni</creatorcontrib><creatorcontrib>Monti, Susanna</creatorcontrib><title>Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics</title><title>Nanoscale</title><addtitle>Nanoscale</addtitle><description>Detailed dynamical characterization of the mechanisms responsible for the formation and growth of iron oxide nanoparticles remains a significant challenge not only for experimental techniques but also for theoretical methodologies due to the nanoparticle size, long simulation times, and complexity of the environments. In this work, we have designed a fast computational protocol based on atomistic reactive molecular dynamics, which is capable of simulating the whole synthetic and proliferation process of the nanoparticles (greater than 10 nm) in a homogeneous medium from organometallic precursors. We have defined appropriate growth accelerating strategies based on the observed reactions, which consisted of the formation of Fe-O-Fe bridges, linking separate precursors, and Fe˙ and FeO˙ radicals. This reduced drastically the computational time allowing the simulation of NPs made of thousands of atoms (full nanometric range). We have identified the most probable reaction environments and summarized them under two distinct conditions: reductive and oxidative. The first one leads to the formation of nanoparticles with FeO stoichiometry typical of wustite, whereas the second one stabilizes stoichiometries between Fe
O
(magnetite), and Fe
O
(maghemite). In the latter case, the obtained NPs adopted, from the very early stages of the growth process, a cubic crystalline structure, typical of the oxidized FeOx bulk phases. The excellent agreement of our results with the experimental data demonstrates that the proposed protocol can provide a powerful predictive tool to describe structural features developed by the metal oxide nanoparticles and establish clear structure-property relationships.</description><subject>Computer simulation</subject><subject>Computing time</subject><subject>Iron oxides</subject><subject>Metal oxides</subject><subject>Molecular dynamics</subject><subject>Nanoparticles</subject><subject>Precursors</subject><subject>Stoichiometry</subject><subject>Wustite</subject><issn>2040-3364</issn><issn>2040-3372</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpdkVFLHDEQx0Npqfbsix9AAn2RwmmS2c3uPpbD04JWEPu85JLJ3cpucp3sqodf3litD4WBzGR-8yeZP2OHUpxIAc2pbQKJBmq5-cD2lSjEHKBSH99zXeyxLyndCaEb0PCZ7YFsdClB7rOnq-iw78KarzEgmbGLgZvg-Jriw7jh0fOO8lV87BzyYELcGho722PinuLACbeECcOYR--R58JOlCIlPm4oTusNv0HzuFzyIfa51RvibhfM0Nl0wD550yf8-nbO2O_l2e3iYn55ff5z8eNybqFU47wpa_B1paqyqAotfOWEs95oUFVjCgXCeW2llmrlS6i9rYVeOVCYP14aUBZm7PhVd0vxz4RpbIcuWex7EzBOqVVQQCmUzDucsW__oXdxopBfl6lSFjJHlanvr5SlmBKhb7fUDYZ2rRTtiyXtovl189eSiwwfvUlOqwHdO_rPA3gGOT-H7A</recordid><startdate>20200207</startdate><enddate>20200207</enddate><creator>Barcaro, Giovanni</creator><creator>Monti, Susanna</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>F28</scope><scope>FR3</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-5520-5914</orcidid><orcidid>https://orcid.org/0000-0002-3419-7118</orcidid></search><sort><creationdate>20200207</creationdate><title>Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics</title><author>Barcaro, Giovanni ; Monti, Susanna</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c352t-9583f8727547460f7d0dcfa63279a4230df6c1612bf538fc806bd32e3365a32c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Computer simulation</topic><topic>Computing time</topic><topic>Iron oxides</topic><topic>Metal oxides</topic><topic>Molecular dynamics</topic><topic>Nanoparticles</topic><topic>Precursors</topic><topic>Stoichiometry</topic><topic>Wustite</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Barcaro, Giovanni</creatorcontrib><creatorcontrib>Monti, Susanna</creatorcontrib><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>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Nanoscale</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Barcaro, Giovanni</au><au>Monti, Susanna</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics</atitle><jtitle>Nanoscale</jtitle><addtitle>Nanoscale</addtitle><date>2020-02-07</date><risdate>2020</risdate><volume>12</volume><issue>5</issue><spage>3103</spage><epage>3111</epage><pages>3103-3111</pages><issn>2040-3364</issn><eissn>2040-3372</eissn><abstract>Detailed dynamical characterization of the mechanisms responsible for the formation and growth of iron oxide nanoparticles remains a significant challenge not only for experimental techniques but also for theoretical methodologies due to the nanoparticle size, long simulation times, and complexity of the environments. In this work, we have designed a fast computational protocol based on atomistic reactive molecular dynamics, which is capable of simulating the whole synthetic and proliferation process of the nanoparticles (greater than 10 nm) in a homogeneous medium from organometallic precursors. We have defined appropriate growth accelerating strategies based on the observed reactions, which consisted of the formation of Fe-O-Fe bridges, linking separate precursors, and Fe˙ and FeO˙ radicals. This reduced drastically the computational time allowing the simulation of NPs made of thousands of atoms (full nanometric range). We have identified the most probable reaction environments and summarized them under two distinct conditions: reductive and oxidative. The first one leads to the formation of nanoparticles with FeO stoichiometry typical of wustite, whereas the second one stabilizes stoichiometries between Fe
O
(magnetite), and Fe
O
(maghemite). In the latter case, the obtained NPs adopted, from the very early stages of the growth process, a cubic crystalline structure, typical of the oxidized FeOx bulk phases. The excellent agreement of our results with the experimental data demonstrates that the proposed protocol can provide a powerful predictive tool to describe structural features developed by the metal oxide nanoparticles and establish clear structure-property relationships.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>31965131</pmid><doi>10.1039/c9nr09381h</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0002-5520-5914</orcidid><orcidid>https://orcid.org/0000-0002-3419-7118</orcidid></addata></record> |
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source | Royal Society Of Chemistry Journals 2008- |
subjects | Computer simulation Computing time Iron oxides Metal oxides Molecular dynamics Nanoparticles Precursors Stoichiometry Wustite |
title | Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics |
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