Related papers: Transferable potential for molecular dynamics simu…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
The Random First Order Transition (RFOT) theory of glasses provides a unified framework for explaining the observed correlations of the kinetic and thermodynamic behaviors of glass-forming liquids having a wide variety of chemical…
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…
While experiments and simulations have provided a rich picture of the dynamic heterogeneity in glasses at constant temperature or under steady shear, the dynamics of glasses under oscillatory shear remain comparatively less explored. Recent…
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…
The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method…
The origin of the dramatic slowdown of dynamics near the glass transition temperature (Tg) remains a long-standing fundamental and unresolved issue in soft condensed matter. While single-molecule (SM) experiments using fluorescent probes…
In glass bottle manufacturing, precise control of forming machines is critical for ensuring quality and minimizing defects. This study presents a deep learning-based control algorithm designed to optimize the forming process in real…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
We analyze the glassy dynamics of a binary mixtures of hard disks in two dimensions. Predictions of the Mode-Coupling theory(MCT) are tested with extensive Brownian dynamics simulations. Measuring the collective particle density correlation…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
After a brief introduction to the dynamics of supercooled liquids, we discuss some of the advantages and drawbacks of computer simulations of such systems. Subsequently we present the results of computer simulations in which the dynamics of…
The use of probe molecules to extract the local dynamical and structural properties of complex dynamical systems is an age-old technique both in simulations and experiments. A lot of important information which is not immediately accessible…
Extensive molecular dynamics simulations show that a short-range central potential, suited to model C60, undergoes a high temperature transition to a glassy phase characterized by the positional disorder of the constituent particles.…
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…
We study the equilibrium statistical properties of the potential energy landscape of several glass models in a temperature regime so far inaccessible to computer simulations. We show that unstable modes of the stationary points undergo a…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…