Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
Deep eutectic solvents (DESs) are an emerging class of non-aqueous solvents that are
potentially scalable, easy to prepare and functionalize for many applications ranging from …
potentially scalable, easy to prepare and functionalize for many applications ranging from …
Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions,
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
Properties of aqueous 1, 4-dioxane solution via molecular dynamics
Polyethers are promising compounds for the creation of electrochemical energy storage
systems. The molecular dynamics method can facilitate the search of compounds that have …
systems. The molecular dynamics method can facilitate the search of compounds that have …
A Picture is Worth a Thousand Timesteps: Excess Entropy Scaling for Rapid Estimation of Diffusion Coefficients in Molecular-Dynamics Simulations of Fluids
SA Ghaffarizadeh, GJ Wang - Journal of Chemical Theory and …, 2024 - ACS Publications
In molecular-dynamics simulations of fluids, the Einstein–Helfand (EH) and Green–Kubo
(GK) relationships are frequently used to compute a variety of transport coefficients …
(GK) relationships are frequently used to compute a variety of transport coefficients …
Predicting shear viscosity of 1, 1-diphenylethane at high pressures by molecular dynamics methods
In this paper, we use the molecular dynamics methods to predict the pressure-viscosity
dependencies of model lubricant 1, 1-diphenylethane up to 800 MPa along three isotherms …
dependencies of model lubricant 1, 1-diphenylethane up to 800 MPa along three isotherms …
Comparison of equilibrium techniques for the viscosity calculation from DPD simulations
Dissipative Particle Dynamics (DPD) is a powerful mesoscopic modelling technique that is
routinely used to predict complex fluid morphology and structural properties. While its ability …
routinely used to predict complex fluid morphology and structural properties. While its ability …
Building robust machine learning models for small chemical science data: the case of shear viscosity of fluids
Shear viscosity, though being a fundamental property of all fluids, is computationally
expensive to calculate from equilibrium molecular dynamics simulations. Recently, machine …
expensive to calculate from equilibrium molecular dynamics simulations. Recently, machine …
Predicting viscosity-concentration dependencies of binary organic mixtures using molecular dynamics methods
The shear viscosity of organic liquids is very important for industrial applications. This paper
focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures …
focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures …
Microscopic origins of the viscosity of a Lennard-Jones liquid
Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from
a microscopic point of view in liquids, whose dynamics result from complex energetic and …
a microscopic point of view in liquids, whose dynamics result from complex energetic and …
Accurate estimation of transport coefficients using time correlation functions without fitting any analytic forms in equilibrium simulations
X Liu, X Guo, Q Liao - Polymer, 2024 - Elsevier
Transport coefficients, such as the diffusion coefficient and shear viscosity, are important
material properties that are calculated in computer simulations. In this study, the criterion for …
material properties that are calculated in computer simulations. In this study, the criterion for …