相关论文: Configurational entropy of network-forming materia…

Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…

The configurational entropy is an indispensable tool to describe super-cooled liquids near the glass transition. Its calculation requires the enumeration of the basins in the potential energy landscape and when available, it reveals a…

A Monte Carlo method is presented for the simulation of vitreous silica. Well-relaxed networks of vitreous silica are generated containing up to 300,000 atoms. The resulting networks, quenched under the BKS potential, display smaller…

We numerically calculate the configurational entropy S_conf of a binary mixture of hard spheres, by using a perturbed Hamiltonian method trapping the system inside a given state, which requires less assumptions than the previous methods…

The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…

We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…

Entropy governs molecular self-assembly, phase transitions, and material stability, yet remains challenging to quantify and directly control in molecular systems. Here, we demonstrate that the computable information density (CID), a data…

Liquids relax extremely slowly upon approaching the glass state. One explanation is that an entropy crisis, due to the rarefaction of available states, makes it increasingly arduous to reach equilibrium in that regime. Validating this…

We compute the low-temperature configurational entropy of a two-dimensional supercooled liquid. Our method, based on a higher-dimensional version of the Grassberger--Procaccia algorithm, can be implemented in a manner that is entirely…

We propose a computational method to measure the configurational entropy in generic polydisperse glass-formers. In particular, our method resolves issues related to the diverging mixing entropy term due to a continuous polydispersity. The…

The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo…

The configurational entropy is among the key observables to characterize experimentally the formation of a glass. Physically, it quantifies the multiplicity of metastable states in which an amorphous material can be found at a given…

We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…

We introduce an experimental method of assessing the vibrational and configurational components of the excess entropy of a liquid over crystal, based on a joined investigation of dynamic and thermodynamic properties as a function of…

We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…

The configurational entropy of ice is calculated by thermodynamic integration from high to low temperatures. We use Monte Carlo simulations with a simple energy model which reproduces the Bernal-Fowler ice rules. This procedure is found to…

Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…

We report a numerical calculation of the total number of disordered jammed configurations $\Omega$ of $N$ repulsive, three-dimensional spheres in a fixed volume $V$. To make these calculations tractable, we increase the computational…

It is often stated that if one is presented with a snapshot of the positions of the molecules of a glass and one of a liquid, one is unable to tell the difference. Here we argue instead that given several such snapshots taken over a…

Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a novel tensor network approach that reformulates the…