Solubilization of charged porphyrins in interpolyelectrolyte complexes: A computer study.
The result's identifiers
Result code in 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>
Alternative codes found
RIV/00216208:11310/21:10436086
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Solubilization of charged porphyrins in interpolyelectrolyte complexes: A computer study.
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA20-01233S" target="_blank" >GA20-01233S: Rational design of advanced soft functional materials guided by advanced solid-state NMR spectroscopy and high-performance electron microscopy</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Polymers
ISSN
2073-4360
e-ISSN
2073-4360
Volume of the periodical
13
Issue of the periodical within the volume
4
Country of publishing house
CH - SWITZERLAND
Number of pages
17
Pages from-to
502
UT code for WoS article
000624259900001
EID of the result in the Scopus database
2-s2.0-85100712446