Related papers: Molecular-Dynamics Simulation of a Glassy Polymer …
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
We study the reaction kinetics of end-functionalized polymer chains dispersed in an unreactive polymer melt. Starting from an infinite hierarchy of coupled equations for many-chain correlation functions, a closed equation is derived for the…
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes…
The corset effect is an experimentally established dynamic confinement phenomenon first observed by field-cycling NMR relaxometry and transverse NMR relaxation in polymer melts in pores with dimensions ranging from a few nanometers up to…
Motivated by the recent findings on the $T$-linear electronic scattering rate in the two-dimensional Hubbard model, we have investigated the three-orbital Emery model and its temperature-dependent electronic and quasiparticle scattering…
We consider experimental data on the dynamics of water (1) in glass-forming aqueous mixtures with glass transition temperature Tg approaching the putative Tg=136 K of water from above and below, (2) in confined spaces of nanometer in size…
The dynamics of structural relaxation in a model polymer glass subject to spatially-homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We study a coarse-grained bead-spring model of short…
We address the relaxation dynamics in hydrogen-bonded super-cooled liquids near the glass transition, measured via Broad-Band Dielectric Spectroscopy (BDS). We propose a theory based on decomposing the relaxation of the macroscopic dipole…
The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched…
Reactions at a strongly segregated interface of a symmetric binary polymer blend are investigated via Monte Carlo simulations. End functionalized homopolymers of different species interact at the interface instantaneously and irreversibly…
We study a homogeneously driven granular fluid of hard spheres at intermediate volume fractions and focus on time-delayed correlation functions in the stationary state. Inelastic collisions are modeled by incomplete normal restitution,…
We present Monte Carlo computer simulations for melts of semiflexible randomly knotted and randomly concatenated ring polymers on the fcc lattice and in slit confinement. Through systematic variation of the slit width at fixed melt density,…
We probe the temperature dependence of friction at the interface between a glassy poly(methylmethacrylate) lens and a flat substrate coated with a methyl-terminated self-assembled monolayer. The monolayer exhibits density defects which act…
In this paper, we study the evolution of tokens through the depth of encoder-only transformer models at inference time by modeling them as a system of particles interacting in a mean-field way and studying the corresponding dynamics. More…
Ring polymers are an intriguing class of polymers with unique physical properties, and understanding their behavior is important for developing accurate theoretical models. In this study, we investigate the effect of chain stiffness and…
The number of compact structures of a single condensed polymer (SCP), with similar free energies, grows exponentially with the degree of polymerization. In analogy with structural glasses (SGs), we expect that at low temperatures chain…
We analyze two time-dependent cluster cooling flow models in spherical symmetry. The first assumes that the intracluster gas resides in a static external potential, and includes the effects of optically thin radiative cooling and mass…
A mesoscopic model is proposed to explain the anomalous dynamics in a supercooled liquid as its glass transition temperature is approached from above. The model is based on the assumption of $\beta$ organized $\alpha$ process, with the…
We consider in this review the statistical mechanical description of a very general microscopic lattice model of a compressible and interacting multi-component mixture of linear polymers of fixed lengths. The model contains several…
The spatial correlations of entangled polymer dynamics are examined by molecular dynamics simulations and neutron spin-echo spectroscopy. Due to the soft nature of topological constraints, the initial spatial decays of intermediate…