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Coulomb correlation between counterions in the double layer around cylindrical polyions
Piñero, Jesus (Author), Bhuiyan, Lutful B. (Author), Reščič, Jurij (Author), Vlachy, Vojko (Author)

URLURL - Presentation file, Visit http://acta.chem-soc.si/53/53-3-316.pdf New window

Abstract
Monte Carlo simulation and theoretical results on some aspects of structure and thermodynamics of polyelectrolyte solutions at room temperature are presented. The solution is mimicked by an infinitely long cylindrical polyion surrounded by point counterions. Both standard histogram method and Widom's particle insertion method are utilized in the simulations based on the cylindrical cell model. The osmotic coefficient is determined via different equations (approaches) to determine the internal consistency of the equations as also the numerical accuracy of the calculations. Contributions to the osmotic coefficient arising out of polyion-counterion and counterion-counterion interactions are explicitly evaluated. The study clearly demonstrates (i) that the good agreement between the Poisson-Boltzmann predictions and the simulations is partly due to some serendipitous cancellation of errors, and (ii) that it is the neglect of the inter-ionic correlations in the mean field approach that leads to a partial compensation of the shortcomings of the Poisson-Boltzmann osmotic equation. Simulations results are also reported for the ion-ion correlations in the inhomogeneous diffuse double layer surrounding the polyion.

Language:English
Keywords:fizikalna kemija, raztopine polielektrolitov, polielektrolitske raztopine, termodinamika, model raztopin, simulacija, Poisson-Boltzmann, Widomova enačba, metoda Monte Carlo, osmotski koeficient, razredčilne entalpije, makroiioni, poliioni, protiioni, polielektroliti, polyelectrolyte solution, Monte Carlo, Poisson-Boltzmann, osmotic coefficient, heat of dilution
Work type:Not categorized (r6)
Tipology:1.01 - Original Scientific Article
Organization:FKKT - Faculty of Chemistry and Chemical Technology
Year:2006
Publisher:Slovensko kemijsko društvo
Number of pages:str. 316-323
Numbering:Letn. 53, št. 3
UDC:544.6.018.47-036.5:544.272:537.722
ISSN on article:1318-0207
COBISS.SI-ID:27967493 Link is opened in a new window
Views:304
Downloads:183
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Record is a part of a journal

Title:Acta chimica slovenica
Shortened title:Acta chim. slov.
Publisher:Slovensko kemijsko društvo, =Slovenian Chemical Society
ISSN:1318-0207
COBISS.SI-ID:14086149 New window

Secondary language

Language:English
Abstract:
V tem delu podajamo teoretične rezultate in rezultate Monte Carlo simulacij nekaterih lastnosti modelne raztopine polielektrolita pri sobni temperaturi. Polielektrolit obravnavamo kot neskončno dolg in enakomerno nabit valj, okoli katerega so porazdeljeni točkasti protiioni. Za izračun porazdelitve protiionov v valjasti celici okoli poliiona smo uporabili tako običajno metodo tvorjenja histograma kot tudi Widomovo enačbo. Da bi preverili usklajenost termodinamičnih enačb in numerično natančnost izračunov, smo osmozni koeficient izračunali na več različnih načinov. Posebej smo izračunali prispevke, ki izvirajo iz interakcij med poliionom in protiioni kot tudi med samimi protiioni. Raziskava dokazuje (i), da je sorazmerno dobro ujemanje med rezultati Poisson-Boltzmannove enačbe in simulacijami v veliki meri naključno ter (ii), da poenostavljeno obravnavanje korelacij med protiioni v Poisson-Boltzmannovi enačbi vodi do delne kompenzacije napak pri računanju osmoznega koeficienta. Kot pomemben rezultat tega dela podajamo tudi pravilno parsko porazdelitveno funkcijo za točkaste protiione v električni dvojni plasti okoli valjastega poliiona.


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