Related papers: Isomorph Invariant Dynamic Mechanical Analysis: A …
Using molecular simulations and theory, we develop an explicit mapping of the contribution of molecular relaxation modes in glassy thermosets to the shear modulus, where the relaxations were tuned by altering the polarity of side groups.…
Thin-film solid-state metal dealloying (thin-film SSMD) is a promising method for fabricating nanostructures with controlled morphology and efficiency, offering advantages over conventional bulk materials processing methods for integration…
Via computer simulations of the standard binary Lennard-Jones glass former we have obtained in a systematic way a large set of close-by pairs of minima on the potential energy landscape, i.e. double-well potentials (DWP). We analyze this…
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…
The nonequilibrium dynamics of a binary Lennard-Jones mixture in a simple shear flow is investigated by means of molecular dynamics simulations. The range of temperature investigated covers both the liquid, supercooled and glassy states,…
Advances in high-precision dielectric spectroscopy has enabled access to non-linear susceptibilities of polar molecular liquids. The observed non-monotonic behavior has been claimed to provide strong support for theories of dynamic arrest…
It is now possible to routinely perform atomistic simulations at the microsecond timescale. In the present work, we exploit this for a model binary Lennard-Jones glass to study structural relaxation at a timescale spanning up to 80…
We describe the phase diagram of amorphous solid water by performing molecular dynamics simulations. Our simulations follow different paths in the phase diagram: isothermal compression/decompression, isochoric cooling/heating and isobaric…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
By defining a spatially varying replica overlap parameter for a supercooled liquid referenced to an ensemble of fiducial liquid state configurations we explicitly construct a constrained replica free energy functional that maps directly…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
Extensive experimental and numerical studies of the non-equilibrium dynamics of spin glasses subjected to temperature or bond perturbations have been performed to investigate chaos and memory effects in selected spin glass systems.…
We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…
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 investigate the quantum dynamics of Two-Level Systems (TLS) in glasses at low temperatures (1 K and below). We study an ensemble of TLSs coupled to phonons. By integrating out the phonons within the framework of the…
The multifractal properties of the Edwards-Anderson order parameter of the short-range Ising spin glass model on d=3 diamond hierarchical lattices is studied via an exact recursion procedure. The profiles of the local order parameter are…
This work explores the possibilities of the Gibbs-Bogoliubov-Feynman variational method, aiming at finding room for designing various drawing schemes. For example, mean-field approximation can be viewed as a result of using site-independent…
The dynamics of a polydisperse model glassformer are investigated by augmenting molecular dynamics (MD) simulation with swap Monte Carlo (SMC). Three variants of the SMC algorithm are analyzed with regard to convergence and performance. We…
We study in this paper the possible existence of Roskilde-simple liquids and their isomorphs in a rough-wall nanoconfinement. Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant in…