Related papers: Molecular motion at the experimental glass transit…
We show that a fluid under strong spatially periodic confinement displays a glass transition within mode-coupling theory (MCT) at a much lower density than the corresponding bulk system. We use fluctuating hydrodynamics, with confinement…
We propose an efficient Monte Carlo algorithm for simulating a ``hardly-relaxing" system, in which many replicas with different temperatures are simultaneously simulated and a virtual process exchanging configurations of these replica is…
We discuss some generic features of the dynamics of glass-forming liquids close to the glass transition singularity of the idealized mode-coupling theory (MCT). The analysis is based on a recent model by one of the authors for the…
It is shown, by means of Monte Carlo simulation and Finite Size Scaling analysis, that the Heisenberg spin glass undergoes a finite-temperature phase transition in three dimensions. There is a single critical temperature, at which both a…
We study the thermodynamic and dynamic phase transitions in two-dimensional polydisperse hard disks using Monte Carlo methods. A conventional local Monte Carlo algorithm allows us to observe a dynamic liquid-glass transition at a density,…
By simulating the first order globule-crystal transition of a flexible homopolymer chain, both by collision dynamics and Monte Carlo with non-kinetic moves, we show that the effective and the thermodynamic transition temperatures are…
We use computer simulations to study the glass transition of dense fluids made of polydisperse, repulsive spheres. For hard particles, we vary the volume fraction, phi, and use compressible particles to explore finite temperatures, T>0. In…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
In an attempt to quantitatively characterize the recently observed slow dynamics in the isotropic and nematic phase of liquid crystals, we investigate the single-particle orientational dynamics of rodlike molecules across the…
The phenomenon of the glass transition is an unresolved problem of condensed matter physics. Its prominent feature, the super-Arrhenius temperature dependence of the transport coefficients remains a challenge to be described over the full…
We extend our statistical mechanical theory of the glass transition from examples consisting of point particles to molecular liquids with internal degrees of freedom. As before, the fundamental assertion is that super-cooled liquids are…
We present a lattice-gas (generalised Ising) model for liquid droplets on solid surfaces. The time evolution in the model involves two processes: (i) Single-particle moves which are determined by a kinetic Monte Carlo algorithm. These…
We perform kinetic Monte Carlo simulations of a distinguishable-particle lattice model of structural glasses with random particle interactions. By varying the interaction distribution and the average particle hopping energy barrier, we…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
We study slow dynamics of particles moving in a matrix of immobile obstacles using molecular dynamics simulations. The glass transition point decreases drastically as the obstacle density increases. At higher obstacle densities, the…