相关论文: Viscosity in water from first-principles and deep-…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble averaging and lattice Monte Carlo…
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
Active fluids, which are driven at the microscale by non-conservative forces, are known to exhibit novel transport phenomena due to the breaking of time reversal symmetry. Recently, Epstein and Mandadapu [arXiv:1907.10041] obtained…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
Viscosity, the resistance of a liquid to flow, is driven by atomic-scale friction but its microscopic origin remains poorly understood. We use a theoretical framework based on nonaffine linear response to decompose the viscosity of metallic…
The linear response description for impurity diffusion in a granular fluid undergoing homogeneous cooling is developed in the preceeding paper. The formally exact Einstein and Green-Kubo expressions for the self-diffusion coefficient are…
Accurately determining fluid viscosity is crucial for various industrial and scientific applications. Traditional methods of viscosity measurement, though reliable, often require manual intervention and cannot easily adapt to real-time…
The viscosity of supercooled water has been a subject of intense study, in particular with respect to its temperature dependence. Much less is known, however, about the influence of dynamical effects on the viscosity in its supercooled…
Most of the two-dimensional (2D) hydraulic/hydrodynamic models are still computationally too demanding for real-time applications. In this paper, an innovative modelling approach based on a deep convolutional neural network (CNN) method is…
Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium molecular dynamics with the Green-Kubo method. The fluids were…
Recently there have been significant theoretical advances in our understanding of liquids and dense supercritical fluids based on their ability to support high frequency transverse (shear) waves. Here, we have constructed a new computer…
Inverse problems in fluid dynamics are ubiquitous in science and engineering, with applications ranging from electronic cooling system design to ocean modeling. We propose a general and robust approach for solving inverse problems in the…
We have developed a Green-Kubo relation that enables accurate calculations of friction at solid-liquid interfaces directly from equilibrium molecular dynamics (MD) simulations and that provides a pathway to bypass the time-scale limitations…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
Simulating water droplets made up of millions of molecules and on timescales as needed in biological and technological applications is challenging due to the difficulty of balancing accuracy with computational capabilities. Most detailed…