Related papers: Accurate water properties from an efficient ab-ini…
Equations of State (EoS) for fluids have been a staple of engineering design and practice for over a century. Available EoS are based on the fitting of a closed-form analytical expression to suitable experimental data. The underlying…
Civilizations have tried to make drinking water safe to consume for thousands of years. The process of determining water contaminants has evolved with the complexity of the contaminants due to pesticides and heavy metals. The routine…
Time-dependent dynamical properties of a fluid can not be estimated from a single configuration without performing a simulation. Here we show, however, that the scaling properties of both structure and dynamics can be predicted from a…
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated…
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals…
In view of the vital role of water in chemical and physical processes, an exact knowledge of its dielectric function over a large frequency range is important. In this article we report on currently available measurements of the dielectric…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
Water-filling solutions play an important role in the designs for wireless communications, e.g., transmit covariance matrix design. A traditional physical understanding is to use the analogy of pouring water over a pool with fluctuating…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
Geophysical methods provide a cost-effective way to characterize the subsurface for hydrogeological projects, but they rely on solving an inverse problem. Traditionally, deterministic approaches are used, which face challenges due to…
We present a probabilistic approach to water-water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a hydrophobic particle and hydrophobe…
Shallow Water Moment Equations are reduced-order models for free-surface flows that employ a vertical velocity expansion and derive additional so-called moment equations for the expansion coefficients. Among desirable analytical properties…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…
Among all fluids, water has always been of special concern for scientists from a broad variety of research fields due to its rich behavior. In particular, some questions remain unanswered nowadays concerning the temperature dependence of…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…