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We investigated the surface structure of hydrogels of poly(N,N-dimethylacrylamide) (PDMA) hydrogels synthesized and cross-linked simultaneously by redox free radical polymerization. We demonstrate the existence of a less cross-linked layer…
The present work emphasizes the relevance of low-field NMR relaxometry to investigate colloid-polymer hydrogels by probing water dynamics across a wide range of formulations between $\rm 10^{\circ}C$ and $\rm 80^{\circ}C$. By examining the…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
Hierarchical polymer structures such as pNIPAM microgels have been extensively studied for their ability to undergo significant structural and physical transformations that can be controlled by external stimuli such as temperature, pH or…
Microgels are soft colloidal particles that, when dispersed in a solvent, swell and deswell in response to changes in environmental conditions, such as temperature, concentration, and $p$H. Using Monte Carlo simulation, we model bulk…
Hypothesis: While the mechanical disruption of microscopic structures in complex fluids by large shear flows has been studied extensively, the effects of applied strains on the dielectric properties of macromolecular aggregates has received…
Structure formation in non-equilibrium steady state conditions is poorly understood. Non-equilibrium steady state can be achieved in a system by maintaining temperature gradient. A class of cross-linked micro-gel particles,…
Molecular clouds have complex density structures produced by processes including turbulence and gravity. We propose a triangulation-based method to dissect the density structure of a molecular cloud and study the interactions between dense…
Aims: We investigate from a theoretical perspective if space asteroseismology can be used to distinguish between different thermal structures and shapes of the near-core mixing profiles for different types of coherent oscillation modes in…
Using the extended discrete interaction model we investigate the tuneabilty of surface plasmon resonance in alloys and core-shell nanoparticles made from silver and gold. We show that the surface plasmon resonance of these alloys and…
We investigate correlations in the fragment momentum distribution due to the propagation of fragments under the influence of their mutual Coulomb field, after the breakup of an excited nuclear source.The magnitude of the effects on the…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
We report a kinetic Monte Carlo modeling study of nanocrystal layer sintering. Features that are of interest for the dynamics of the layer as a whole, especially the morphology of the evolving structure, are considered. It is found that the…
Poly-N-isopropylacrylamide (PNIPAM) phase diagram is explored in a wide range of temperature and pressure using extensive all-atom molecular dynamics simulations. By exploiting a simple model of an atactic linear polymer chain, we provide…
We present 2D Monte Carlo radiative transfer simulations of prestellar cores. We consider two types of asymmetry: disk-like asymmetry, in which the core is denser towards the equatorial plane than towards the poles; and axial asymmetry, in…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…
In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using large-scale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate…
The appearance and disappearance of shells and subshells are determined using a previously introduced method of structural analysis. This work extends the approach and applies it to protons, in addition to neutrons, in an attempt to provide…
There have been several studies suggesting that protein structures solved by NMR spectroscopy and x-ray crystallography show significant differences. To understand the origin of these differences, we assembled a database of high-quality…