Quasi-chemical approximation for polyatomic mixtures.
Identifieur interne : 001746 ( Ncbi/Merge ); précédent : 001745; suivant : 001747Quasi-chemical approximation for polyatomic mixtures.
Auteurs : M V Dávila [Argentine] ; P M Pasinetti ; D A Matoz-Fernandez ; A J Ramirez-PastorSource :
- Physical chemistry chemical physics : PCCP [ 1463-9084 ] ; 2016.
Abstract
The statistical thermodynamics of binary mixtures of polyatomic species was developed based on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by combining: (i) the exact analytical expression for the partition function of non-interacting mixtures of linear k-mers and l-mers (species occupying k sites and l sites, respectively) adsorbed in one dimension, and its extension to higher dimensions; and (ii) a generalization of the classical QCA for multicomponent adsorbates and multisite-occupancy adsorption. This process is analyzed using the partial adsorption isotherms corresponding to both species of the mixture. Comparisons with analytical data from Bragg-Williams approximation (BWA) and Monte Carlo simulations are performed in order to test the validity of the theoretical model. Even though a good fitting is obtained from BWA, it is found that QCA provides a more accurate description of the phenomenon of adsorption of interacting polyatomic mixtures.
DOI: 10.1039/c6cp03548e
PubMed: 27524375
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The new theoretical framework is obtained by combining: (i) the exact analytical expression for the partition function of non-interacting mixtures of linear k-mers and l-mers (species occupying k sites and l sites, respectively) adsorbed in one dimension, and its extension to higher dimensions; and (ii) a generalization of the classical QCA for multicomponent adsorbates and multisite-occupancy adsorption. This process is analyzed using the partial adsorption isotherms corresponding to both species of the mixture. Comparisons with analytical data from Bragg-Williams approximation (BWA) and Monte Carlo simulations are performed in order to test the validity of the theoretical model. Even though a good fitting is obtained from BWA, it is found that QCA provides a more accurate description of the phenomenon of adsorption of interacting polyatomic mixtures. </div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">27524375</PMID><DateCompleted><Year>2018</Year><Month>01</Month><Day>29</Day></DateCompleted><DateRevised><Year>2018</Year><Month>01</Month><Day>29</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1463-9084</ISSN><JournalIssue CitedMedium="Internet"><Volume>18</Volume><Issue>36</Issue><PubDate><Year>2016</Year><Month>Sep</Month><Day>28</Day></PubDate></JournalIssue><Title>Physical chemistry chemical physics : PCCP</Title><ISOAbbreviation>Phys Chem Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Quasi-chemical approximation for polyatomic mixtures.</ArticleTitle><Pagination><MedlinePgn>24912-21</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1039/c6cp03548e</ELocationID><Abstract><AbstractText>The statistical thermodynamics of binary mixtures of polyatomic species was developed based on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by combining: (i) the exact analytical expression for the partition function of non-interacting mixtures of linear k-mers and l-mers (species occupying k sites and l sites, respectively) adsorbed in one dimension, and its extension to higher dimensions; and (ii) a generalization of the classical QCA for multicomponent adsorbates and multisite-occupancy adsorption. This process is analyzed using the partial adsorption isotherms corresponding to both species of the mixture. Comparisons with analytical data from Bragg-Williams approximation (BWA) and Monte Carlo simulations are performed in order to test the validity of the theoretical model. Even though a good fitting is obtained from BWA, it is found that QCA provides a more accurate description of the phenomenon of adsorption of interacting polyatomic mixtures. </AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Dávila</LastName><ForeName>M V</ForeName><Initials>MV</Initials><AffiliationInfo><Affiliation>Departamento de Física, Instituto de Física Aplicada, Universidad Nacional de San Luis-CONICET, Ejército de los Andes 950, D5700BWS San Luis, Argentina. maradav@unsl.edu.ar.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Pasinetti</LastName><ForeName>P M</ForeName><Initials>PM</Initials></Author><Author ValidYN="Y"><LastName>Matoz-Fernandez</LastName><ForeName>D A</ForeName><Initials>DA</Initials></Author><Author ValidYN="Y"><LastName>Ramirez-Pastor</LastName><ForeName>A J</ForeName><Initials>AJ</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2016</Year><Month>08</Month><Day>15</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>Phys Chem Chem Phys</MedlineTA><NlmUniqueID>100888160</NlmUniqueID><ISSNLinking>1463-9076</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2016</Year><Month>8</Month><Day>16</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2016</Year><Month>8</Month><Day>16</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>8</Month><Day>16</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">27524375</ArticleId><ArticleId IdType="doi">10.1039/c6cp03548e</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Argentine</li></country></list><tree><noCountry><name sortKey="Matoz Fernandez, D A" sort="Matoz Fernandez, D A" uniqKey="Matoz Fernandez D" first="D A" last="Matoz-Fernandez">D A Matoz-Fernandez</name><name sortKey="Pasinetti, P M" sort="Pasinetti, P M" uniqKey="Pasinetti P" first="P M" last="Pasinetti">P M Pasinetti</name><name sortKey="Ramirez Pastor, A J" sort="Ramirez Pastor, A J" uniqKey="Ramirez Pastor A" first="A J" last="Ramirez-Pastor">A J Ramirez-Pastor</name></noCountry><country name="Argentine"><noRegion><name sortKey="Davila, M V" sort="Davila, M V" uniqKey="Davila M" first="M V" last="Dávila">M V Dávila</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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