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Polymer-related materials exhibit rich glassy behaviors at different length scales due to their various molecular structures and topological constraints. Recent studies have identified transient interpenetration of the long-chain rings…
Renewable and biodegradable plastics derived from soy protein isolate (SPI) offer a promising alternative to conventional petroleum-based plastics, particularly for film-grade bioplastics applications such as plastic bags. However, even…
Granular packings display a wealth of mechanical features which are of widespread significance. One of these features is creep: the slow deformation under applied stress. Creep is common for many other amorphous materials such as many…
Nonequilibrium molecular dynamics simulations are used to study the shear thinning behavior of immiscible symmetric polymer blends. The phase separated polymers are subjected to a simple shear flow imposed by moving a wall parallel to the…
This chapter deals with the fundamental properties of polymer nanocomposites (PNC) and their characteristics that play a significant role in deciding their capability for the advanced energy storage device. The various synthesization…
Nanocomposite films containing a high volume fraction (> 50vol%) of nanoparticles (NPs) in a polymer matrix are promising for their functionality and use as structural coatings, and also provide a unique platform to understand polymer…
We use computer simulations to study the relaxation dynamics of a model for oil-in-water microemulsion droplets linked with telechelic polymers. This system exhibits both gel and glass phases and we show that the competition between these…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
The local segmental and global dynamics of a series of polypropylene glycol / silica nanocomposites were studied using rheometry and mechanical and dielectric spectroscopies. The particles cause substantial changes in the rheology,…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
Using different segmental dynamics and relaxation, characteristics of the interface growth is examined in an electrophoretic deposition of polymer chains on a three (2+1) dimensional discrete lattice with a Monte Carlo simulation.…
We present molecular dynamics simulations of a simple model for polymer melts with intramolecular barriers. We investigate structural relaxation as a function of the barrier strength. Dynamic correlators can be consistently analyzed within…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
Coupling of physics across length and time scales plays an important role in the response of microstructured materials to external loads. In a multi-scale framework, unresolved (subgrid) meso-scale dynamics is upscaled to the homogenized…
The translocation of biopolymers, such as DNA and proteins, across cellular or nuclear membranes is essential for numerous biological processes. The translocation dynamics are influenced by the properties of the polymers, such as polymer…
The relationship between the microscopic arrangement of molecules in a supercooled liquid and its slow dynamics at low temperature near glass transition is studied by Molecular Dynamics (MD) simulations. A Lennard-Jones liquid with…
For nearly a century, introduction of nanoparticles to elastomers has yielded extraordinarily tough nanocomposites that are critical to technologies from actuators to tires. The mechanisms by which this reinforcement occurs have…
Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers, which are small organic molecules, are added to the polymer matrix. The miscibility of these…
Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…