Computer modeling of polymer stars in variable solvent conditions: a comparison of MD simulations, self-consistent field (SCF) modeling and novel hybrid Monte Carlo SCF approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F21%3A10430960" target="_blank" >RIV/00216208:11310/21:10430960 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=cBMqoyrIsQ" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=cBMqoyrIsQ</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d0sm01080d" target="_blank" >10.1039/d0sm01080d</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Computer modeling of polymer stars in variable solvent conditions: a comparison of MD simulations, self-consistent field (SCF) modeling and novel hybrid Monte Carlo SCF approach

Popis výsledku v původním jazyce

Computer-aided modeling is a systematic approach to grasp the physics of macromolecules, but it remains essential to know when to trust the results and when not. For a polymer star, we consider three approaches: (i) Molecular Dynamics (MD) simulations and implementing a coarse-grained model, (ii) the self-consistent field approach based on a mean-field approximation and implementing the lattice model due to Scheutjens and Fleer (SF-SCF) and (iii) novel hybrid Monte Carlo self-consistent field (MC-SCF) method, which combines a coarse-grained model driven by a Monte Carlo method and a mean-field representation driven by SF-SCF. We compare the performance of these approaches under a wide range of solvent qualities. The MD approach is formally the most exact but suffers from reasonable convergence. The mean-field approach works similarly in all solvent qualities but is quantitatively least accurate. The MC-SCF hybrid allows us to combine the benefits of the simulation route and the effective performance of SCF. We consider the center-to-end distance R-ce, the radius of gyration R-g(2) of the star and the polymer density profiles phi(r) of polymer-segments in it. All three methods show a good qualitative agreement one to another. The MC-SCF method is in good agreement with the scaling predictions in the whole range of solvent quality values showing that it grasps the essential physics while remaining computationally in bounds.

Název v anglickém jazyce

Computer modeling of polymer stars in variable solvent conditions: a comparison of MD simulations, self-consistent field (SCF) modeling and novel hybrid Monte Carlo SCF approach

Popis výsledku anglicky

Computer-aided modeling is a systematic approach to grasp the physics of macromolecules, but it remains essential to know when to trust the results and when not. For a polymer star, we consider three approaches: (i) Molecular Dynamics (MD) simulations and implementing a coarse-grained model, (ii) the self-consistent field approach based on a mean-field approximation and implementing the lattice model due to Scheutjens and Fleer (SF-SCF) and (iii) novel hybrid Monte Carlo self-consistent field (MC-SCF) method, which combines a coarse-grained model driven by a Monte Carlo method and a mean-field representation driven by SF-SCF. We compare the performance of these approaches under a wide range of solvent qualities. The MD approach is formally the most exact but suffers from reasonable convergence. The mean-field approach works similarly in all solvent qualities but is quantitatively least accurate. The MC-SCF hybrid allows us to combine the benefits of the simulation route and the effective performance of SCF. We consider the center-to-end distance R-ce, the radius of gyration R-g(2) of the star and the polymer density profiles phi(r) of polymer-segments in it. All three methods show a good qualitative agreement one to another. The MC-SCF method is in good agreement with the scaling predictions in the whole range of solvent quality values showing that it grasps the essential physics while remaining computationally in bounds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GJ17-02411Y" target="_blank" >GJ17-02411Y: Modelování responzivních polymerních gelů na různých škálách</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

—

Svazek periodika

17

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

580-591

Kód UT WoS článku

000612521500014

EID výsledku v databázi Scopus

2-s2.0-85100252003