相关论文: Accurate water properties from an efficient ab-ini…
The Riemann problem for first-order hyperbolic systems of partial differential equations is of fundamental importance for both theoretical and numerical purposes. Many approximate solvers have been developed for such systems; exact solution…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
Water autoionization plays a critical role in determining pH and properties of various chemical and biological processes occurring in the water mediated environment. The strikingly unsymmetrical potential energy surface of the dissociation…
The accuracy of the training data limits the accuracy of bulk properties from machine-learned potentials. For example, hybrid functionals or wave-function-based quantum chemical methods are readily available for cluster data but effectively…
Accurate prediction of shallow water flows relies on precise bottom topography data, yet direct bathymetric surveys are expensive and time-consuming. In contrast, remote sensing platforms such as radar or satellite altimetry provide…
Water pollution is a critical issue that can affects humans' health and the entire ecosystem thus inducing economical and social concerns. In this paper, we focus on an Internet of Things water quality prediction system, namely WaterS, that…
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
In this work, we assess the accuracy of dielectric-dependent hybrid density functionals and many-body perturbation theory methods for the calculation of electron affinities of small water clusters, including hydrogen-bonded water dimer and…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
Mass tensor molecular dynamics was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio…
Understanding the physical and chemical properties of aqueous interfaces is important in diverse fields of science, ranging from biology and chemistry to materials science. In spite of crucial progress in surface sensitive spectroscopic…
Detection of surface water in natural environment via multi-spectral imagery has been widely utilized in many fields, such land cover identification. However, due to the similarity of the spectra of water bodies, built-up areas, approaches…
This article reviews a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces. The method optimally combines two standard…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
The convergence properties of the Iterative water-filling (IWF) based algorithms have been derived in the ideal situation where the transmitters in the network are able to obtain the exact value of the interference plus noise (IPN)…
We propose a generalized Debye-Huckel model from Poisson-Fermi theory to predict the mean activity coefficient of electrolytes in water-methanol mixtures with arbitrary percentage of methanol from 0 to 100%. The model applies to any number…
This article presents a detailed analysis of an undergraduate physics laboratory experiment designed to determine the density of water using fundamental measurement techniques and data analysis methods. The experimental setup consists of a…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
We derive a new, exact formula for the estimate of the initial energy densities from a new family of finite and exact solution of relativistic perfect fluid hydrodynamics. The new formula depends non-trivially on the speed of sound and on…