Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F21%3A00543767" target="_blank" >RIV/67985858:_____/21:00543767 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/21:43896292

Výsledek na webu

<a href="http://hdl.handle.net/11104/0321885" target="_blank" >http://hdl.handle.net/11104/0321885</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2021.116622" target="_blank" >10.1016/j.molliq.2021.116622</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents.

Popis výsledku v původním jazyce

Molecular dynamics simulations are carried out to investigate the structure of a single poly(oxyethylene) (POE) chain in aqueous and methanolic solutions in a strong external electric field. The conformational changes of the polymer chain induced by the strong external electric field are monitored by measuring the radius of gyration, the components of the gyration tensor, the end-to-end distance, dihedral angle distribution, and the helical content. The isotropic coil size measures, i. e., the radius of gyration and the end-to-end distance mostly decrease with growing intensity of the electric field except a small increase occurring between 0 and 1 V/nm in water. Therefore, in most cases the field compresses the polymer coil. Nevertheless, the deformation is anisotropic, leading to an average spheroid which is prolate in water (again with the exception of fields less or equal to 1 V/nm) and oblate in methanol. Analysis of dihedrals suggests that POE chain's partially helical structure is promoted at electric fields above 1 V/nm. Changes caused by the strong external electric field in the solvent–solvent and solvent–polymer hydrogen-bonding structure are monitored by measuring the number of hydrogen bonds, their strength, and the volume of the bonding region. Results show non-trivial, solvent-specific effects, which are yet to be fully understood.

Název v anglickém jazyce

Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents.

Popis výsledku anglicky

Molecular dynamics simulations are carried out to investigate the structure of a single poly(oxyethylene) (POE) chain in aqueous and methanolic solutions in a strong external electric field. The conformational changes of the polymer chain induced by the strong external electric field are monitored by measuring the radius of gyration, the components of the gyration tensor, the end-to-end distance, dihedral angle distribution, and the helical content. The isotropic coil size measures, i. e., the radius of gyration and the end-to-end distance mostly decrease with growing intensity of the electric field except a small increase occurring between 0 and 1 V/nm in water. Therefore, in most cases the field compresses the polymer coil. Nevertheless, the deformation is anisotropic, leading to an average spheroid which is prolate in water (again with the exception of fields less or equal to 1 V/nm) and oblate in methanol. Analysis of dihedrals suggests that POE chain's partially helical structure is promoted at electric fields above 1 V/nm. Changes caused by the strong external electric field in the solvent–solvent and solvent–polymer hydrogen-bonding structure are monitored by measuring the number of hydrogen bonds, their strength, and the volume of the bonding region. Results show non-trivial, solvent-specific effects, which are yet to be fully understood.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

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

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

338

Číslo periodika v rámci svazku

SEP 15

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

116622

Kód UT WoS článku

000686897700037

EID výsledku v databázi Scopus

2-s2.0-85109137270