Related papers: Regularization methods for finding the relaxation …
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…
Particle smoothers are widely used algorithms allowing to approximate the smoothing distribution in hidden Markov models. Existing algorithms often suffer from slow computational time or degeneracy. We propose in this paper a way to improve…
Letting free polymers diffuse from solution into a crosslinked polymer gel is often a crucial processing step in the synthesis of multiphase polymer-based gels, e.g., core-shell microgels. Here we use coarse-grained molecular dynamics…
Specific heat and linear thermal expansivity are fundamental thermal dynamics and have been proven as interesting relaxing quantities to investigate in glass transition and glassy state. However, their possibility has much less been…
The Kremer-Grest (KG) model is a standard for studying generic polymer properties. Here we have equilibrated KG melts up to and beyond $200$ entanglements per chain for varying chain stiffness. We present methods for estimating the Kuhn…
Using molecular dynamics simulation of a polymer glass model we investigate free-standing polymer films focusing on the in-plane shear modulus $\mu$ and the corresponding shear-stress relaxation modulus $G(t)$ as functions of temperature…
In this paper, a perfectly matched layer (PML) method is proposed to solve the time-domain electromagnetic scattering problems in 3D effectively. The PML problem is defined in a spherical layer and derived by using the Laplace transform and…
We use Langevin dynamics (LD) simulations to investigate single-file diffusion (SFD) in a dilute solution of flexible linear polymers inside a narrow tube with periodic boundary conditions (a torus). The transition from SFD, where the time…
This paper considers approximate smoothing for discretely observed non-linear stochastic differential equations. The problem is tackled by developing methods for linearising stochastic differential equations with respect to an arbitrary…
We have generalized the Edwards' method of collective description of dense polymer systems in terms of effective potentials to polymer blends in the presence of a surface. With this method we have studied conformationally asymmetric…
We propose a new method for carrying out field-theoretic simulations of polymer systems under conditions of prescribed external stress, allowing for shape changes in the simulation box. A compact expression for the deviatoric stress tensor…
Using molecular dynamics simulations, we study dynamics of a model polymer melt composed of short chains with bead number N=10 in supercooled states. In quiescent conditions, the stress relaxation function $G(t)$ is calculated, which…
Amorphous particulate matter constitutes a wide range of natural and synthetic materials. Despite this ubiquity, the way in which these systems' disordered microstructure couples to their often subtle and complex dynamical behavior is not…
This paper employs the general time-space fractional diffusion equation to derive correlation time function for analyzing nuclear magnetic resonance (NMR) relaxation. Both the anomalous rotational and translational diffusion are treated.…
General analytical expressions for Double Quantum Nuclear Magnetic Resonance (NMR) kinetic curves of many-spin I=1/2 systems are derived with an accuracy of the second cumulant approximation. The expressions obtained exactly describe the…
In non-destructive evaluation guided wave inspections, the elastic structure to be inspected is often embedded within other elastic media and the ensuing leaky waves are complex and non-trivial to compute; we consider the canonical example…
The slip phenomena in thin polymer films confined by either flat or periodically corrugated surfaces are investigated by molecular dynamics and continuum simulations. For atomically flat surfaces and weak wall-fluid interactions, the shear…
We develop a model to describe the properties of random assemblies of polydisperse hard spheres. We show that the key features to describe the system are (i) the dependence between the free volume of a sphere and the various coordination…
Microfluidic devices are increasingly used in biological and chemical experiments due to their cost-effectiveness for rheological estimation in fluids. However, these devices often face challenges in terms of accuracy, size, and cost. This…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…