Related papers: Unveiling two types of local order in liquid water…
Water plays a significant role in various physicochemical and biological processes. Understanding and identifying water phases in various systems such as bulk, interface, and confined water is crucial in improving and engineering…
Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…
We report the structure of transient fluctuations in the liquid phase of a two-dimensional system that exhibits several ordered phases with different symmetries. The density-temperature phase diagram of the system studied, composed of…
Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques…
The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…
Characterization of phases of soft matter systems is a challenge faced in many physicochemical problems. For polymorphic fluids it is an even greater challenge. Specifically, glass forming fluids, as water, can have, besides solid…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
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)…
Leakages in drinking water distribution networks pose significant challenges to water utilities, leading to infrastructure failure, operational disruptions, environmental hazards, property damage, and economic losses. The timely…
Around a glass transition, the dynamics of a supercooled liquid dramatically slow down, exhibited by caging of particles, while the structural changes remain subtle. In alternative to recent machine learning studies searching for structural…
Neural networks can be used to identify phases and phase transitions in condensed matter systems via supervised machine learning. Readily programmable through modern software libraries, we show that a standard feed-forward neural network…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
Liquid crystal textures encode rich structural information, yet mapping these images to mesophase identity remains challenging because visually similar patterns can arise from distinct structures. Here we present a simple, interpretable…
In a previous paper [J. Chem. Phys. 129, 024506 (2008)] we studied a 3 dimensional lattice model of a network-forming fluid, recently proposed in order to investigate water anomalies. Our semi-analytical calculation, based on a…
Recent years have witnessed a growing interest in using machine learning to predict and identify phase transitions in various systems. Here we adopt convolutional neural networks (CNNs) to study the phase transitions of Vicsek model,…
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…
The detection and classification of microplastics in water remain a significant challenge due to their diverse properties and the limitations of traditional optical methods. Standard spectroscopic techniques often suffer from the strong…
Liquid-liquid phase transition (LLPT) in supercooled water has been a long-standing controversial issue. We show simulation results of real stable first-order phase transitions between high and low density liquid (HDL and LDL)-like…