相关论文: Can experiments select the configurational compone…

Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…

In a preceding paper, Mukhopadhyay and I studied the diffusive motion of a tagged molecule in a heterogeneous glass-forming liquid at temperatures just above a glass transition. Among other features of this system, we postulated a relation…

The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical…

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 possibility of facing critical phenomena in nuclear fragmentation is a topic of great interest. Different observables have been proposed to identify such a behavior, in particular, some related to the use of information entropy as a…

Sizable glass formers feature numerous unique properties and potential applications, but many questions regarding their glass transition dynamics have not been resolved yet. Here we analyzed structural relaxation times measured as a…

We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…

The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…

An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…

We measured the shear viscosity of 14 metallic glasses differing with their mixing entropy $\Delta S_{mix}$. It is found that the viscosity at the glass transition temperature $T_g$ significantly increases with $\Delta S_{mix}$. Using…

While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…

Preserving biodiversity and ecosystem stability is a challenge that can be pursued through modern statistical mechanics modeling. Here we introduce a variational maximum entropy-based algorithm to evaluate the entropy in a minimal ecosystem…

We discuss the properties of invariant measures corresponding to iterated function systems (IFSs) with place-dependent probabilities and compute their Renyi entropies, generalized dimensions, and multifractal spectra. It is shown that with…

Engineering new glass compositions have experienced a sturdy tendency to move forward from (educated) trial-and-error to data- and simulation-driven strategies. In this work, we developed a computer program that combines data-driven…

It is shown that structuring at the microlevel, a previously not described in detail phenomenon, is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are…

Glasses show vibrational properties that are markedly different to those of crystals which are known as phonons. For example, excess low-frequency modes (the so-called boson peak), vibrational localization, and strong scattering of phonons…

Low-frequency Raman and inelastic neutron scattering of amorphous bis-phenol A polycarbonate is measured at low temperature, and compared. The vibrational density of states and light-vibration coupling coefficient are determined. The…

We investigate glassy dynamical properties of one component three-dimensional system of particles interacting via pair repulsive potential by the molecular dynamic simulation in the wide region of densities. The glass state is superfragile…

Recently Biskup et al. [Europhys. Lett. 60 (2002) 21] studied the behaviour of d-dimensional finite-volume liquid-vapour systems at a fixed excess $\delta N$ of particles above the ambient gas density. They identify a dimensionless…

Dielectric spectroscopy is one of the most commonly used techniques for the investigation of the dynamic response of glass-forming materials. The tremendous slow-down of the particle motions when approaching the glass transition and…