Solubilization of charged porphyrins in interpolyelectrolyte complexes: A computer study.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F21%3A00540531" target="_blank" >RIV/67985858:_____/21:00540531 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/21:10436086

Výsledek na webu

<a href="https://www.mdpi.com/2073-4360/13/4/502" target="_blank" >https://www.mdpi.com/2073-4360/13/4/502</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/polym13040502" target="_blank" >10.3390/polym13040502</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Solubilization of charged porphyrins in interpolyelectrolyte complexes: A computer study.

Popis výsledku v původním jazyce

Using coarse-grained dissipative particle dynamics (DPD) with explicit electrostatics, we performed (i) an extensive series of simulations of the electrostatic co-assembly of asymmetric oppositely charged copolymers composed of one (either positively or negatively charged) polyelec-trolyte (PE) block A and one water-soluble block B and (ii) studied the solubilization of positively charged porphyrin derivatives (P+ ) in the interpolyelectrolyte complex (IPEC) cores of co-assembled nanoparticles. We studied the stoichiometric mixtures of 137 A+10B25 and 137 A−10B25 chains with moderately hydrophobic A blocks (DPD interaction parameter aAS = 35) and hydrophilic B blocks (aBS = 25) with 10 to 120 P+ added (aPS = 39). The P+ interactions with other components were set to match literature information on their limited solubility and aggregation behavior. The study shows that the moderately soluble P+ molecules easily solubilize in IPEC cores, where they partly replace PE+ and electrostatically crosslink PE− blocks. As the large P+ rings are apt to aggregate, P+ molecules aggregate in IPEC cores. The aggregation, which starts at very low loadings, is promoted by increasing the number of P+ in the mixture. The positively charged copolymers repelled from the central part of IPEC core partially concentrate at the core-shell interface and partially escape into bulk solvent depending on the amount of P+ in the mixture and on their association number, AS . If AS is lower than the ensemble average 〈AS 〉n, the copolymer chains released from IPEC preferentially concentrate at the core-shell interface, thus increasing AS, which approaches 〈AS 〉n . If AS > 〈AS 〉n, they escape into the bulk solvent.

Název v anglickém jazyce

Solubilization of charged porphyrins in interpolyelectrolyte complexes: A computer study.

Popis výsledku anglicky

Using coarse-grained dissipative particle dynamics (DPD) with explicit electrostatics, we performed (i) an extensive series of simulations of the electrostatic co-assembly of asymmetric oppositely charged copolymers composed of one (either positively or negatively charged) polyelec-trolyte (PE) block A and one water-soluble block B and (ii) studied the solubilization of positively charged porphyrin derivatives (P+ ) in the interpolyelectrolyte complex (IPEC) cores of co-assembled nanoparticles. We studied the stoichiometric mixtures of 137 A+10B25 and 137 A−10B25 chains with moderately hydrophobic A blocks (DPD interaction parameter aAS = 35) and hydrophilic B blocks (aBS = 25) with 10 to 120 P+ added (aPS = 39). The P+ interactions with other components were set to match literature information on their limited solubility and aggregation behavior. The study shows that the moderately soluble P+ molecules easily solubilize in IPEC cores, where they partly replace PE+ and electrostatically crosslink PE− blocks. As the large P+ rings are apt to aggregate, P+ molecules aggregate in IPEC cores. The aggregation, which starts at very low loadings, is promoted by increasing the number of P+ in the mixture. The positively charged copolymers repelled from the central part of IPEC core partially concentrate at the core-shell interface and partially escape into bulk solvent depending on the amount of P+ in the mixture and on their association number, AS . If AS is lower than the ensemble average 〈AS 〉n, the copolymer chains released from IPEC preferentially concentrate at the core-shell interface, thus increasing AS, which approaches 〈AS 〉n . If AS > 〈AS 〉n, they escape into the bulk solvent.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA20-01233S" target="_blank" >GA20-01233S: Racionální design pokročilých měkkých funkčních materiálů řízený pokročilou NMR spektroskopií pevného stavu a vysoce výkonnou elektronovou mikroskopií</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Polymers

ISSN

2073-4360

e-ISSN

2073-4360

Svazek periodika

13

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

502

Kód UT WoS článku

000624259900001

EID výsledku v databázi Scopus

2-s2.0-85100712446