Related papers: Liquid-liquid transition in water from first princ…
We report a computer simulation study of the glass transition for water. To mimic the difference between standard and hyperquenched glass, we generate glassy configurations with different cooling rates and calculate the $T$ dependence of…
Reduced-order modelling and system identification can help us figure out the elementary degrees of freedom and the underlying mechanisms from the high-dimensional and nonlinear dynamics of fluid flow. Machine learning has brought new…
The gas-liquid transition is a first-order transition terminating at a finite-temperature critical point with diverging density fluctuations. Mott transition, a metal-insulator transition driven by Coulomb repulsion between electrons, has…
Supercooled liquids are characterized by relaxation times that increase dramatically by cooling or compression. Many liquids have been shown to obey power-law density scaling, according to which the relaxation time is a function of density…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
We perform successive umbrella sampling grand canonical Monte Carlo computer simulations of the original ST2 model of water in the vicinity of the proposed liquid-liquid critical point, at temperatures above and below the critical…
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid…
We study systems of coupled spin-gapped and gapless Luttinger liquids. First, we establish the existence of a sliding Luttinger liquid phase for a system of weakly coupled parallel quantum wires, with and without disorder. It is shown that…
Considering one-dimensional nonminimally-coupled lattice gauge theories, a class of nonlocal one-dimensional systems is presented, which exhibits a phase transition. It is shown that the transition has a latent heat, and, therefore, is a…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
We report an analysis of the stretching peak appearing in the IR experimental spectra of liquid water. In the literature, ATR-IR spectroscopic measurements were repeatedly performed in a wide range of temperature and gave rise to a lively…
The ordering transitions of a 2D lattice liquid characterized by a single favoured local structure (FLS) are studied using Monte Carlo simulations. All eight distinct geometries for the FLS are considered and we find a variety of ordering…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Here I show that experimental and simulation data on liquid water using vibrational (infrared and Raman) and X-ray (absorption and emission) spectroscopies, as well as recent data from X-ray scattering, are fully consistent with a two-state…
A microscopic description is given for the behavior of the fluid system in an immediate vicinity of its critical point, where theoretical and experimental researches are difficult to carry out. For the temperatures $T<T_c$, the regions of…
Two-dimensional (2D) solid-liquid transition (SLT)~\cite{Mermin1966Absence,Mermin1968Crystalline,Kosterlitz1972Long} concerns fundamental concepts of long-range correlations vital to magnetism, superconductivity, superfluidity, and…
In this study, a recently introduced order parameter called the weighted coordination number (WCN) was used to investigate the liquid-liquid (LL) phase separation, indicating temperature-dependent coarsening of the LL interface as a…