A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer

Z Shireen, H Weeratunge, A Menzel… - npj Computational …, 2022 - nature.com
This work presents a framework governing the development of an efficient, accurate, and
transferable coarse-grained (CG) model of a polyether material. The framework combines …

Linear viscoelastic shear and bulk relaxation moduli in poly (tetramethylene oxide)(PTMO) using united-atom molecular dynamics

Z Shireen, E Hajizadeh, P Daivis, C Brandl - Computational Materials …, 2023 - Elsevier
A quantitative understanding and prediction of the viscoelastic relaxation behavior of
polymer melts is required to build up predictive multiscale models, which can be utilized for …

Rigidity-Induced Controlled Aggregation of Binary Colloids

Z Shireen, T Curk, C Brandl, SB Babu - ACS omega, 2023 - ACS Publications
Here, we report the proof-of-concept for controlled aggregation in a binary colloidal system.
The binary systems are studied by varying bond flexibility of only one species, while the …

Enhancement in the diffusivity of Brownian spheroids in the presence of spheres

VA Varma, I Malhotra, SB Babu - Physical Review E, 2022 - APS
In the present paper, we have extended the simulation technique Brownian cluster dynamics
(BCD) to analyze the dynamics of the binary mixture of hard ellipsoids and spheres. The …

Synthesis, characterization and affinity detection of sulfonated polyimides: confirmation of proton transfer in quantum theory simulations

AA Tanriverdi, U Yildiko, AT Tekes, İ Cakmak, AC Ata - Polymer Bulletin, 2023 - Springer
Here, two different novel sulfonated polyimides were produced using different monomer
ratios. With 2 different molecules of diamine, 3, 3′, 4, 4′-biphenyl tetracarboxylic …

Self Assembly of Patchy Anisotropic Particle Forming Free Standing Monolayer Film

VA Varma, Kritika, J Singh… - Advanced Theory and …, 2023 - Wiley Online Library
Synthesizing thin films using self assembly is one of the important challenges which needs
to be addressed for making engineered material using colloidal particle, necessary for …

2D lattice animal formation in the irreversible aggregation of patchy particles

M Yadav, VA Varma, SB Babu - Journal of Molecular Liquids, 2024 - Elsevier
With the self-assembly of patchy colloids, we can engineer many complex structures. In the
present work, we are modeling spherical particles with 2 diagonally opposite patches using …

Breaking the size constraint for nano cages using annular patchy particles

VA Varma, S Jaglan, MY Khan, SB Babu - … Chemistry Chemical Physics, 2024 - pubs.rsc.org
Engineering structures like nanocages, shells, and containers, by self-assembly of colloids
is a challenging problem. One of the main challenges is to define the shape of the individual …

Dimensional confinement and superdiffusive rotational motion of uniaxial colloids in the presence of cylindrical obstacles

VA Varma, SB Babu - arXiv preprint arXiv:2408.17345, 2024 - arxiv.org
In biological system like cell the macromolecules which are anisotropic particles diffuse in a
crowded medium. In the present work we have studied the diffusion of spheroidal particles …

Mobile obstacles accelerate and inhibit the bundle formation in two-patch colloidal particle

I Malhotra, SB Babu - The Journal of Chemical Physics, 2019 - pubs.aip.org
Aggregation of protein into bundles is responsible for many neurodegenerative diseases. In
this work, we show how two-patch colloidal particles self-assemble into chains and a …