Perturbation density functional theory for inhomogeneous fluids
Zhou, Shiqi (Author), Jamnik, Andrej (Author)

URLURL - Presentation file, Visit http://acta.chem-soc.si/53/53-3-350.pdf This link opens in a new window

A recently developed third order+second order perturbation density functional approximation (DFA) is briefly described. The applicability of this theory is demonstrated in the study of the density profiles of Lennard-Jones (LJ) fluid next to a large hard sphere (mimicking a colloidal particle) of various sizes.The accuracy of DFA predictions is tested against the results of a grand canonical ensemble Monte Carlo simulation. The chosen density and potential parameters for the equilibrium bulk LJ fluid correspond to the conditions situated at "dangerous" regions of the phase diagram, i.e. near thecritical temperature or close to the gas-liquid coexistence curve. It is found that the DFA theory performs successfully for both supercritical and subcritical temperatures. It is also shown that the ćuniversalityć of the adjustable parameter associated with this theory holds also in the present case of a large spherical particle as a source of external potential. Here the term universality means independence of this parameter on the particular external field responsible for the generation of a non-uniform density profile of the fluid. This DFA results can be used as a useful starting point for further investigation of solvent-induced excess potential of mean force in the similar systems.

Keywords:fizikalna kemija, fluidi, struktura tekočin, računalniška simulacija, teorija gostotnega funkcionala, DFA, nehomogeni sistemi, Monte Carlo simulacije, MC, Lennard-Jones fluid, LJ, DFT, FPEA, koloidni delci, perturbation density functional theory, Monte Carlo simulation, inhomogeneous systems
Work type:Not categorized (r6)
Tipology:1.01 - Original Scientific Article
Organization:FKKT - Faculty of Chemistry and Chemical Technology
Publisher:Slovensko kemijsko društvo
Number of pages:str. 350-356
Numbering:Letn. 53, št. 3
ISSN on article:1318-0207
COBISS.SI-ID:27970053 Link is opened in a new window
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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
COBISS.SI-ID:14086149 This link opens in a new window

Secondary language

Opisane so osnovne značilnosti ene inačic teorije gostotnega funkcionala, to je perturbacijske teorije drugega in tretjega reda. Uporabnost te teorije smo preizkusili pri obravnavi strukture Lennard-Jones-ove (LJ) enostavne tekočine okoli velikih togih kroglic, ki ponazarjajo koloidne delce v disperziji. Zanesljivost teorijskih rezultatov smo preverili z računalniško simulacijo Monte Carlo odprtega sistema, ki omogoča obravnavo ravnotežja med nehomogenim in homogenim sistemom. Račune smo izvedli pri dveh temperaturah, ki sta bili le malo pod oz. nad kritično vrednostjo. Dobro ujemanje rezultatov obeh metod dokazuje, da je predlagana teorija zelo primerna za obravnavo strukturnih značilnosti nehomogenih sistemov. Rezultate bomo uporabili kot izhodišče za nadaljno obravnavo potenciala srednje sile med koloidnimi delci v sorodnih sistemih.

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