Related papers: Molecular-Dynamics Simulation of a Glassy Polymer …
By systematically investigating the relaxation behavior of a model metallic glass based on the extensive molecular dynamics (MD) simulations combined with the dynamic mechanical spectroscopy method, a pronounced ultra-low temperature peak…
The generalized entropy theory (GET) offers many insights into how molecular parameters influence polymer glass-formation. Given the fact that chain rigidity often plays a critical role in understanding the glass-formation of polymer…
There has been renewed interest in the frequency dependent specific heat of supercooled liquids in recent years with computer simulation studies exploring the whole frequency range of relaxation. The simulation studies can thus supplement…
Employing wide-angle neutron spin echo spectroscopy, we measured the Q-dependent coherent intermediate scattering function of the prototypical ionic glass former Ca0.4K0.6(NO3)1.4, in the equilibrium and supercooled liquid states beyond the…
We present a quantitative comparison between extensive Monte Carlo simulations and self-consistent field calculations on the phase diagram and wetting behavior of a symmetric, binary (AB) polymer blend confined into a film. The flat walls…
We evaluate the scattering functions of a gas of spin-polarized, non-interacting fermions confined in a quasi-onedimensional harmonic trap at zero temperature. The main focus is on the inelastic scattering spectrum and on the angular…
In this work, we explore the dynamics of active entangled chains using molecular dynamics simulations of a modified Kremer-Grest model. The active chains are diluted in a mesh of very long passive linear chains, to avoid constraint release…
The effect of confinement in the segmental relaxation of polymers is considered. On the basis of a thermodynamic model we discuss the emerging relevance of the fast degrees of freedom in stimulating the much slower segmental relaxation, as…
We examine entanglements using monomer contacts between pairs of chains in a Brownian-dynamics simulation of a polymer melt. A map of contact positions with respect to the contacting monomer numbers (i,j) shows clustering in small regions…
We investigate the dynamical response of glass-forming systems composed of topologically constrained ring polymers subjected to an instantaneous thermal quench, employing large-scale molecular dynamics simulations. We demonstrate that the…
In this article we study a simple, purely topological, cellular model which is allowed to evolve through a Glauber-Kawasaki process. We find a non-thermodynamic transition to a glassy phase in which the energy (defined as the square of the…
The time-convolutionless mode-coupling (TMCT) equation for the intermediate scattering function $f_{\alpha}(q,t)$ derived recently by the present author is transformed into a simple nonlinear recursion formula for a generating function…
The molecular algebraic model based on three and four alpha clusters is used to describe the inelastic scattering of alpha particles populating low-lying states in $^{12}$C and $^{16}$O. Optical potentials and inelastic formfactors are…
The glass transition is a long-standing unsolved problem in materials science. For polymers, our understanding of glass-formation is particularly poor due to the added complexity of chain connectivity and flexibility; structural relaxation…
The binary Voronoi mixture is a fluid model whose interactions are local and many-body. Here we perform molecular-dynamics (MD) simulations of an equimolar mixture that is weakly polydisperse and additive. For the first time we study the…
Molecular dynamics simulations are performed for a polymer melt composed of short chains in quiescent and sheared conditions. The stress relaxation function $G(t)$ exhibits a stretched exponential form in a relatively early stage and…
We utilize the generalized entropy theory (GET) of glass formation to address one of the most singular and least understood properties of polymer glass-forming liquids in comparison to atomic and small molecule liquids -- the often…
We develop Monte Carlo simulations for uniformly charged polymers and machine learning algorithm to interpret the intra-polymer structure factor of the charged polymer system, which can be obtained from small-angle scattering experiments.…
The relaxation dynamics of glass-forming systems shows a multitude of features that are absent in normal liquids, such as non-exponential relaxation and a strong temperature-dependence of the relaxation time. Connecting these dynamic…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…