Flory-type theories of polymer chains under different external stimuli

YA Budkov, MG Kiselev - Journal of Physics: Condensed Matter, 2017 - iopscience.iop.org
In this Review, we present a critical analysis of various applications of the Flory-type theories
to a theoretical description of the conformational behavior of single polymer chains in dilute …

Machine learning aided design of polymer with targeted band gap based on DFT computation

P Xu, T Lu, L Ju, L Tian, M Li, W Lu - The Journal of Physical …, 2021 - ACS Publications
Polymer band gap is one of the most important properties associated with electric
conductivity. In this work, the machine learning model called support vector regression …

Conformational Behavior of a Single Dipolar Chain under Stretching Force

TY Merzliakova, YD Gordievskaya… - Macromolecules, 2023 - ACS Publications
The stretching of a single dipolar chain by a tensile force acting on the chain end is studied
using molecular dynamics simulations and theoretical considerations. In both theory and …

[HTML][HTML] A comparative study of polymer viscosity modifiers: Flow field challenges & alternative trends

K Khajeh, D Talukdar, S Yamamoto, S Endo… - Journal of Molecular …, 2024 - Elsevier
In recent years, substantial advancements have been achieved in augmenting the energy
efficiency of hydraulic fluids through the integration of polymers. This study employs a …

Mechanism of chain collapse of strongly charged polyelectrolytes

AM Tom, S Vemparala, R Rajesh, NV Brilliantov - Physical review letters, 2016 - APS
We perform extensive molecular dynamics simulations of a charged polymer in a good
solvent in the regime where the chain is collapsed. We analyze the dependence of the …

An interplay of electrostatic and excluded volume interactions in the conformational behavior of a dipolar chain: theory and computer simulations

YD Gordievskaya, YA Budkov, EY Kramarenko - Soft matter, 2018 - pubs.rsc.org
The effect of an interplay between electrostatic and excluded volume interactions on the
conformational behavior of a dipolar chain has been studied theoretically and by means of …

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent

AM Tom, S Vemparala, R Rajesh, NV Brilliantov - Soft Matter, 2017 - pubs.rsc.org
We perform extensive molecular dynamics simulations of a highly charged, collapsed,
flexible polyelectrolyte chain in a poor solvent for the case when the electrostatic …

Polymer chain collapse induced by many-body dipole correlations

YA Budkov, NN Kalikin, AL Kolesnikov - The European Physical Journal E, 2017 - Springer
We present a simple analytical theory of a flexible polymer chain dissolved in a good
solvent, carrying permanent freely oriented dipoles on the monomers. We take into account …

Models of the conformational behavior of polymers in mixed solvents

YA Budkov, AL Kolesnikov - Polymer Science, Series C, 2018 - Springer
Theoretical models of the conformational behavior of flexible polymer chains in mixed
solvents enunciated in the world literature during the last decade are critically reviewed …

Polarizable polymer chain under external electric field: Effects of many-body electrostatic dipole correlations

YA Budkov, AL Kolesnikov - The European Physical Journal E, 2016 - Springer
We present a new simple self-consistent field theory of a polarizable flexible polymer chain
under an external constant electric field with account for the many-body electrostatic dipole …