相关论文: Rotationally invariant local bond order parameters…

Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…

Machine learning methods are being explored in many areas of science, with the aim of finding solution to problems that evade traditional scientific approaches due to their complexity. In general, an order parameter capable of identifying…

We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…

We present in this paper a computational approach based on molecular dynamics simulations and graph theory to characterize the structure of liquid water considering not only the local structural arrangement within the first (or second)…

There are at least three fundamental states of matter, depending upon temperature and pressure: gas, liquid, and solid (crystal). These states are separated by first-order phase transitions between them. In both gas and liquid phases the…

Local structure characterization with the bond-orientational order parameters q4, q6, ... introduced by Steinhardt et al. has become a standard tool in condensed matter physics, with applications including glass, jamming, melting or…

The discovery of high-density liquid (HDL) and low-density liquid (LDL) water has been a major success of molecular simulations, yet extending this analysis to interfacial water is challenging due to conventional order parameters assuming…

The bond orientational order parameters originally introduced by Steinhardt \emph{et. al.} [Phys. Rev. B \textbf{28}, 784 (1983)] are a common tool for local structure characterization in soft matter studies. Recently, Mickel \emph{et. al.}…

Machine-learning (ML) has become a key workhorse in molecular simulations. Building an ML model in this context, involves encoding the information of chemical environments using local atomic descriptors. In this work, we focus on the Smooth…

Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…

A structural order parameter for disordered configurations is defined, based, not on local topologies, but on the degree of local restraint imposed on each atom. This restraint parameter provides a clear distinction between a strong liquid…

We use super-paramagnetic spherical particles which are arranged in a two-dimensional monolayer at a water/air interface to investigate the crystal to liquid phase transition. According to the KTHNY theory a crystal melts in thermal…

Because of the isotropic and disordered nature of liquids, the anisotropy hidden in intermolecular interactions are often neglected. Accordingly, the order parameter describing a simple liquid has so far been believed to be only density. In…

Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…

Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…

Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we…

A generalized notion of a nonlocal tensor order parameter is introduced within the framework of the phenomenological approach. This parameter has the form of a traceless tensor correlation function or a tensor integral operator. Based on…

Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…

A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries.…

Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…