Related papers: Molecular Dynamics Study of Stiffness in Polystyre…
Molecular dynamics simulations were conducted to investigate the dynamic properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longest rings were composed of N=1600 monomers per chain which…
The presence of a viscoelastic mechanism distinctly different from the segmental a-relaxation and the Rouse modes within the glass-rubber transition zone of polymers had been justified by theoretical considerations, and subsequently…
We investigate a system of dense polyelectrolytes in solution. The Langevin dynamics of the system with linearized hydrodynamics is formulated in the functional integral formalism and a transformation made to collective coordinates. Within…
Synthetic copolymers and biopolymers, such as polypeptides and double-stranded DNA, often exhibit strong variations in bending stiffness along their contour, which can significantly impact conformational behavior at larger scales. To…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
The sticking of a soft polystyrene colloidal particle to a planar glass plate was studied by a microrheological technique using an optical tweezer to trap the particle and a piezoelectric-stage to position the plate and to sinusoidally…
Using extensive molecular dynamics simulations, we investigate the slowing down of dynamics in a 3D system of ring polymers by varying the ambient pressure and the stiffness of the rings. Our study demonstrates that the stiffness of the…
Identifying and removing microplastics (MPs) from the environment is a global challenge. This study explores how the colloidal fraction of common MPs behave at aqueous interfaces of liquid crystal (LC) films. We observed polyethylene (PE)…
Using Molecular Dynamics simulations, we study the force-induced detachment of a coarse-grained model polymer chain from an adhesive substrate. One of the chain ends is thereby pulled at constant speed off the attractive substrate and the…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
Observations are reported in isothermal torsional oscillation tests on melts of isotactic polypropylene (iPP) and low-density polyethylene (LDPE) in the intervals of temperature between 190 and 250C (iPP) and between 120 and 190C (LDPE).…
Changes in the dynamics of supported polymer films in comparison to bulk materials involve a complex convolution of effects, such as substrate interactions, roughness and compliance, in addition to film thickness. We consider molecular…
For the first time, we carry out molecular dynamics (MD) simulation of shear-induced martensitic phase transitions between the orthorhombic and non-orthorhombic (triclinic and monoclinic) phases of crystalline polyethylene (PE) in the…
We constrast the dynamics in model unentangled polymer melts of chains of three different stiffnesses: flexible, intermediate, and rodlike. Flexible and rodlike chains, which readily solidify into close-packed crystals (respectively with…
Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnesses -- one yielding an energy penalty for…
In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change heat conductance has interesting applications in nanoscale…
Mechanical degradation of dilute solutions of polyethylene oxide (PEO) via chain scission was investigated within a turbulent pipe flow. Comparisons of the drag reduction performance with and without degradation were made by matching the…
In this paper, we employ Molecular Dynamics computer simulations to study and compare the statics and dynamics of linear and circular (ring) polymer chains in entangled solutions of different densities. While we confirm that linear chain…
The scission kinetics of bottle-brush molecules in solution and on an adhesive substrate is modeled by means of Molecular Dynamics simulation with Langevin thermostat. Our macromolecules comprise a long flexible polymer backbone with $L$…