A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer
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 …
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
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 …
polymer melts is required to build up predictive multiscale models, which can be utilized for …
Rigidity-Induced Controlled Aggregation of Binary Colloids
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 …
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
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 …
(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
Here, two different novel sulfonated polyimides were produced using different monomer
ratios. With 2 different molecules of diamine, 3, 3′, 4, 4′-biphenyl tetracarboxylic …
ratios. With 2 different molecules of diamine, 3, 3′, 4, 4′-biphenyl tetracarboxylic …
Self Assembly of Patchy Anisotropic Particle Forming Free Standing Monolayer Film
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 …
to be addressed for making engineered material using colloidal particle, necessary for …
2D lattice animal formation in the irreversible aggregation of patchy particles
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 …
present work, we are modeling spherical particles with 2 diagonally opposite patches using …
Breaking the size constraint for nano cages using annular patchy particles
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 …
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 …
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 …
this work, we show how two-patch colloidal particles self-assemble into chains and a …