Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F21%3A00553592" target="_blank" >RIV/67985858:_____/21:00553592 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/21:43896178

Výsledek na webu

<a href="http://hdl.handle.net/11104/0328355" target="_blank" >http://hdl.handle.net/11104/0328355</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d0sm02284e" target="_blank" >10.1039/d0sm02284e</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results.

Popis výsledku v původním jazyce

Thermodynamic properties and structure of binary mixtures of patchy and spherical colloids are studied using a recently developed theory [Y. V. Kalyuzhnyi, et al., Soft Matter, 2020, 16, 3456]. The theory is based on a solution of the multidensity Ornstein-Zernike equation and provides completely analytical expressions for the structure factors of these systems and for all their major thermodynamical quantities. The considered mixtures are made up of particles of different size and with a different number of patches. A set of molecular simulation data has been generated to enable a systematic comparison and to access thus accuracy of the theoretical predictions. In general, the predictions of the theory appear to be in good agreement with computer simulation data. For the models with a lower number of patches (np = 1, 2) the theoretical results show very good accuracy. Less accurate are the predictions for the four-patch versions of the model. While theoretical results for the radial distribution functions are, generally, relatively accurate for all the models, results for thermodynamics deteriorate with increasing concentration of the spherical colloids. Possible ways to improve the theory are briefly outlined.

Název v anglickém jazyce

Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results.

Popis výsledku anglicky

Thermodynamic properties and structure of binary mixtures of patchy and spherical colloids are studied using a recently developed theory [Y. V. Kalyuzhnyi, et al., Soft Matter, 2020, 16, 3456]. The theory is based on a solution of the multidensity Ornstein-Zernike equation and provides completely analytical expressions for the structure factors of these systems and for all their major thermodynamical quantities. The considered mixtures are made up of particles of different size and with a different number of patches. A set of molecular simulation data has been generated to enable a systematic comparison and to access thus accuracy of the theoretical predictions. In general, the predictions of the theory appear to be in good agreement with computer simulation data. For the models with a lower number of patches (np = 1, 2) the theoretical results show very good accuracy. Less accurate are the predictions for the four-patch versions of the model. While theoretical results for the radial distribution functions are, generally, relatively accurate for all the models, results for thermodynamics deteriorate with increasing concentration of the spherical colloids. Possible ways to improve the theory are briefly outlined.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA20-06825S" target="_blank" >GA20-06825S: Využití iontových kapalin k dělení azeotropních směsí: Experiment, simulace a modelování</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Soft Matter

ISSN

1744-683X

e-ISSN

1744-6848

Svazek periodika

17

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

3513-3519

Kód UT WoS článku

000635764600020

EID výsledku v databázi Scopus

2-s2.0-85103565034