Related papers: Understanding the Density Maximum of Water with Ma…
Within the so-called "no-man's land" between about 150 and 235 K, crystallization of bulk water is inevitable. The glasslike freezing and a liquid-to-liquid transition of water, predicted to occur in this region, can be investigated by…
In the paper the behavior of density (or specific volume), the heat of evaporation and entropy per molecule for normal and heavy water on their coexistence curves is discussed. The special attention is paid on the physical nature of the…
A previously published neural network potential for the description of protonated water clusters up to the protonated water tetramer, H$^+$(H$_2$O)$_4$, at essentially converged coupled cluster accuracy (J. Chem. Theory Comput. 16, 88…
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 regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps $\delta =$ 0.25, 0.50, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
In this paper we investigate the performance of different machine learning potentials (MLPs) in predicting key thermodynamic properties of water using RPBE+D3. Specifically, we scrutinize kernel-based regression and high-dimensional neural…
Mixture density networks are neural networks that produce Gaussian mixtures to represent continuous multimodal conditional densities. Standard training procedures involve maximum likelihood estimation using the negative log-likelihood (NLL)…
We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…
From pasta to biological tissues to contact lenses, gel and gel-like materials inherently soften as they swell with water. In dry, low-relative-humidity environments, these materials stiffen as they de-swell with water. Here, we use…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
Recent computational studies have reported evidence of a metastable liquid-liquid phase transition (LLPT) in molecular models of water under deeply supercooled conditions. A competing hypothesis suggests, however, that non-equilibrium…
In this work, we provide mechanistic insight into the initial stages of formation of ice across the limit of stability of supercooled water. Such an analysis is particularly important since crystal nucleation is not a relevant mechanism…
Measuring the thermal conductivity ($\kappa$) of water at extreme conditions is a challenging task and few experimental data are available. We predict $\kappa$ for temperatures and pressures relevant to the conditions of the Earth mantle,…
Underwater explosions produce complex fluid phenomena relevant to diverse applications including maritime engineering, medical therapeutics, and inertial confinement fusion. These systems exhibit multiphase flows, chemical kinetics, and…
Using molecular dynamics simulations we investigate the structure of a system of particles interacting through a continuous core-softened interparticle potential. We found for the translational order parameter, t, a local maximum at a…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…