Parametrization of a reactive force field for aluminum hydride
A reactive force field, REAXFF , for aluminum hydride has been developed based on density functional theory (DFT) derived data. REAXFF AlH 3 is used to study the dynamics governing hydrogen desorption in AlH 3 . During the abstraction process of surface molecular hydrogen charge transfer is found to...
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| Veröffentlicht in: | The Journal of chemical physics 2009-07, Vol.131 (4), p.044501-044501-13 |
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| container_end_page | 044501-13 |
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| container_issue | 4 |
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| container_title | The Journal of chemical physics |
| container_volume | 131 |
| creator | Ojwang, J. G. O. van Santen, Rutger A. Kramer, Gert Jan van Duin, Adri C. T. Goddard, William A. |
| description | A reactive force field,
REAXFF
, for aluminum hydride has been developed based on density functional theory (DFT) derived data.
REAXFF
AlH
3
is used to study the dynamics governing hydrogen desorption in
AlH
3
. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by
REAXFF
AlH
3
. Results on heat of desorption versus cluster size show that there is a strong dependence of the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. In the gas phase, it was observed that small alane clusters agglomerated into a bigger cluster. After agglomeration molecular hydrogen was desorbed from the structure. This thermodynamically driven spontaneous agglomeration followed by desorption of molecular hydrogen provides a mechanism on how mobile alane clusters can facilitate the mass transport of aluminum atoms during the thermal decomposition of
NaAlH
4
. |
| doi_str_mv | 10.1063/1.3182853 |
| format | Article |
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REAXFF
, for aluminum hydride has been developed based on density functional theory (DFT) derived data.
REAXFF
AlH
3
is used to study the dynamics governing hydrogen desorption in
AlH
3
. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by
REAXFF
AlH
3
. Results on heat of desorption versus cluster size show that there is a strong dependence of the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. In the gas phase, it was observed that small alane clusters agglomerated into a bigger cluster. After agglomeration molecular hydrogen was desorbed from the structure. This thermodynamically driven spontaneous agglomeration followed by desorption of molecular hydrogen provides a mechanism on how mobile alane clusters can facilitate the mass transport of aluminum atoms during the thermal decomposition of
NaAlH
4
.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3182853</identifier><identifier>PMID: 19655888</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>ADSORPTION HEAT ; AGGLOMERATION ; ALUMINIUM ; ALUMINIUM COMPOUNDS ; ALUMINIUM HYDRIDES ; ATOMS ; CALCULATION METHODS ; CHARGE EXCHANGE ; CHEMICAL REACTIONS ; DECOMPOSITION ; DENSITY FUNCTIONAL METHOD ; DESORPTION ; ELEMENTS ; ENTHALPY ; HYDRIDES ; HYDROGEN ; HYDROGEN COMPOUNDS ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; KINETICS ; METALS ; NANOSTRUCTURES ; NONMETALS ; PARTICLE SIZE ; PARTICLES ; PHYSICAL PROPERTIES ; PYROLYSIS ; REACTION KINETICS ; SIZE ; SORPTION ; SURFACES ; THERMOCHEMICAL PROCESSES ; THERMODYNAMIC PROPERTIES ; VARIATIONAL METHODS</subject><ispartof>The Journal of chemical physics, 2009-07, Vol.131 (4), p.044501-044501-13</ispartof><rights>2009 American Institute of Physics</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c401t-8caf1208d3916e16e75b5ab40bb27a3e285b10636b4777ca884a34fec46683113</citedby><cites>FETCH-LOGICAL-c401t-8caf1208d3916e16e75b5ab40bb27a3e285b10636b4777ca884a34fec46683113</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,790,881,1553,4498,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19655888$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/21559753$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Ojwang, J. G. O.</creatorcontrib><creatorcontrib>van Santen, Rutger A.</creatorcontrib><creatorcontrib>Kramer, Gert Jan</creatorcontrib><creatorcontrib>van Duin, Adri C. T.</creatorcontrib><creatorcontrib>Goddard, William A.</creatorcontrib><title>Parametrization of a reactive force field for aluminum hydride</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>A reactive force field,
REAXFF
, for aluminum hydride has been developed based on density functional theory (DFT) derived data.
REAXFF
AlH
3
is used to study the dynamics governing hydrogen desorption in
AlH
3
. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by
REAXFF
AlH
3
. Results on heat of desorption versus cluster size show that there is a strong dependence of the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. In the gas phase, it was observed that small alane clusters agglomerated into a bigger cluster. After agglomeration molecular hydrogen was desorbed from the structure. This thermodynamically driven spontaneous agglomeration followed by desorption of molecular hydrogen provides a mechanism on how mobile alane clusters can facilitate the mass transport of aluminum atoms during the thermal decomposition of
NaAlH
4
.</description><subject>ADSORPTION HEAT</subject><subject>AGGLOMERATION</subject><subject>ALUMINIUM</subject><subject>ALUMINIUM COMPOUNDS</subject><subject>ALUMINIUM HYDRIDES</subject><subject>ATOMS</subject><subject>CALCULATION METHODS</subject><subject>CHARGE EXCHANGE</subject><subject>CHEMICAL REACTIONS</subject><subject>DECOMPOSITION</subject><subject>DENSITY FUNCTIONAL METHOD</subject><subject>DESORPTION</subject><subject>ELEMENTS</subject><subject>ENTHALPY</subject><subject>HYDRIDES</subject><subject>HYDROGEN</subject><subject>HYDROGEN COMPOUNDS</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>KINETICS</subject><subject>METALS</subject><subject>NANOSTRUCTURES</subject><subject>NONMETALS</subject><subject>PARTICLE SIZE</subject><subject>PARTICLES</subject><subject>PHYSICAL PROPERTIES</subject><subject>PYROLYSIS</subject><subject>REACTION KINETICS</subject><subject>SIZE</subject><subject>SORPTION</subject><subject>SURFACES</subject><subject>THERMOCHEMICAL PROCESSES</subject><subject>THERMODYNAMIC PROPERTIES</subject><subject>VARIATIONAL METHODS</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LxDAURYMozji68A9IQRBcdMxrmo9uBmTwCwZ0oeuQpikTaZsxaYXx19vagiAIj7wsDpf7DkLngJeAGbmBJQGRCEoO0BywyGLOMnyI5hgnEGcMsxk6CeEdYww8SY_RDDJGqRBijlYvyqvatN5-qda6JnJlpCJvlG7tp4lK53X_WlMVwz9SVVfbpquj7b7wtjCn6KhUVTBn016gt_u71_VjvHl-eFrfbmKdYmhjoVUJCRYFyYCZfjjNqcpTnOcJV8T03fPhEpannHOthEgVSUujU8YEASALdDnmutBaGbRtjd5q1zRGtzIBSjNOSU9djdTOu4_OhFbWNmhTVaoxrguSccqApEkPXo-g9i4Eb0q587ZWfi8By6GIBDkp7dmLKbTLa1P8kpPDHliNwFDrR-L_aX9sS1dKRb4BBcmEQg</recordid><startdate>20090728</startdate><enddate>20090728</enddate><creator>Ojwang, J. G. O.</creator><creator>van Santen, Rutger A.</creator><creator>Kramer, Gert Jan</creator><creator>van Duin, Adri C. T.</creator><creator>Goddard, William A.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OTOTI</scope></search><sort><creationdate>20090728</creationdate><title>Parametrization of a reactive force field for aluminum hydride</title><author>Ojwang, J. G. O. ; van Santen, Rutger A. ; Kramer, Gert Jan ; van Duin, Adri C. T. ; Goddard, William A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c401t-8caf1208d3916e16e75b5ab40bb27a3e285b10636b4777ca884a34fec46683113</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>ADSORPTION HEAT</topic><topic>AGGLOMERATION</topic><topic>ALUMINIUM</topic><topic>ALUMINIUM COMPOUNDS</topic><topic>ALUMINIUM HYDRIDES</topic><topic>ATOMS</topic><topic>CALCULATION METHODS</topic><topic>CHARGE EXCHANGE</topic><topic>CHEMICAL REACTIONS</topic><topic>DECOMPOSITION</topic><topic>DENSITY FUNCTIONAL METHOD</topic><topic>DESORPTION</topic><topic>ELEMENTS</topic><topic>ENTHALPY</topic><topic>HYDRIDES</topic><topic>HYDROGEN</topic><topic>HYDROGEN COMPOUNDS</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>KINETICS</topic><topic>METALS</topic><topic>NANOSTRUCTURES</topic><topic>NONMETALS</topic><topic>PARTICLE SIZE</topic><topic>PARTICLES</topic><topic>PHYSICAL PROPERTIES</topic><topic>PYROLYSIS</topic><topic>REACTION KINETICS</topic><topic>SIZE</topic><topic>SORPTION</topic><topic>SURFACES</topic><topic>THERMOCHEMICAL PROCESSES</topic><topic>THERMODYNAMIC PROPERTIES</topic><topic>VARIATIONAL METHODS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ojwang, J. G. O.</creatorcontrib><creatorcontrib>van Santen, Rutger A.</creatorcontrib><creatorcontrib>Kramer, Gert Jan</creatorcontrib><creatorcontrib>van Duin, Adri C. T.</creatorcontrib><creatorcontrib>Goddard, William A.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ojwang, J. G. O.</au><au>van Santen, Rutger A.</au><au>Kramer, Gert Jan</au><au>van Duin, Adri C. T.</au><au>Goddard, William A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Parametrization of a reactive force field for aluminum hydride</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2009-07-28</date><risdate>2009</risdate><volume>131</volume><issue>4</issue><spage>044501</spage><epage>044501-13</epage><pages>044501-044501-13</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A reactive force field,
REAXFF
, for aluminum hydride has been developed based on density functional theory (DFT) derived data.
REAXFF
AlH
3
is used to study the dynamics governing hydrogen desorption in
AlH
3
. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by
REAXFF
AlH
3
. Results on heat of desorption versus cluster size show that there is a strong dependence of the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. In the gas phase, it was observed that small alane clusters agglomerated into a bigger cluster. After agglomeration molecular hydrogen was desorbed from the structure. This thermodynamically driven spontaneous agglomeration followed by desorption of molecular hydrogen provides a mechanism on how mobile alane clusters can facilitate the mass transport of aluminum atoms during the thermal decomposition of
NaAlH
4
.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>19655888</pmid><doi>10.1063/1.3182853</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| subjects | ADSORPTION HEAT AGGLOMERATION ALUMINIUM ALUMINIUM COMPOUNDS ALUMINIUM HYDRIDES ATOMS CALCULATION METHODS CHARGE EXCHANGE CHEMICAL REACTIONS DECOMPOSITION DENSITY FUNCTIONAL METHOD DESORPTION ELEMENTS ENTHALPY HYDRIDES HYDROGEN HYDROGEN COMPOUNDS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY KINETICS METALS NANOSTRUCTURES NONMETALS PARTICLE SIZE PARTICLES PHYSICAL PROPERTIES PYROLYSIS REACTION KINETICS SIZE SORPTION SURFACES THERMOCHEMICAL PROCESSES THERMODYNAMIC PROPERTIES VARIATIONAL METHODS |
| title | Parametrization of a reactive force field for aluminum hydride |
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