The shear viscosity of rigid water models
MA González, JLF Abascal - The Journal of chemical physics, 2010 - pubs.aip.org
In this work, the shear viscosity at ambient conditions of several water models (SPC/E,
TIP4P, TIP5P, and TIP4P/2005) is evaluated using the Green–Kubo formalism. The …
TIP4P, TIP5P, and TIP4P/2005) is evaluated using the Green–Kubo formalism. The …
Kapitza resistance between few-layer graphene and water: liquid layering effects
The Kapitza resistance (RK) between few-layer graphene (FLG) and water was studied
using molecular dynamics simulations. The RK was found to depend on the number of the …
using molecular dynamics simulations. The RK was found to depend on the number of the …
Molecular dynamics simulation of nanostructural organization in ionic liquid/water mixtures
Molecular dynamics simulations have been carried out to investigate nanostructural
organization in mixtures of 1-octyl-3-methylimidazolium nitrate ionic liquid and water at …
organization in mixtures of 1-octyl-3-methylimidazolium nitrate ionic liquid and water at …
Resolving the structural debate for the hydrated excess proton in water
It has long been proposed that the hydrated excess proton in water (aka the solvated
“hydronium” cation) likely has two limiting forms, that of the Eigen cation (H9O4+) and that of …
“hydronium” cation) likely has two limiting forms, that of the Eigen cation (H9O4+) and that of …
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects
Vibrational spectroscopy is a powerful approach to visualising interfacial phenomena.
However, extracting structural and dynamical information from vibrational spectra is a …
However, extracting structural and dynamical information from vibrational spectra is a …
Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21
The spectroscopic features of protonated water species in dilute acid solutions have been
long sought after for understanding the microscopic behavior of the proton in water with gas …
long sought after for understanding the microscopic behavior of the proton in water with gas …
Thermodynamically consistent force field for molecular dynamics simulations of alkaline-earth carbonates and their aqueous speciation
In recent years atomistic simulations have become increasingly important in providing
molecular insight to complement experiments. Even for the seemingly simple case of ion …
molecular insight to complement experiments. Even for the seemingly simple case of ion …
Slip length of water on graphene: Limitations of non-equilibrium molecular dynamics simulations
Data for the flow rate of water in carbon nanopores is widely scattered, both in experiments
and simulations. In this work, we aim at precisely quantifying the characteristic large slip …
and simulations. In this work, we aim at precisely quantifying the characteristic large slip …
Atomistic simulations of membrane ion channel conduction, gating, and modulation
Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
S Thaler, J Zavadlav - Nature communications, 2021 - nature.com
In molecular dynamics (MD), neural network (NN) potentials trained bottom-up on quantum
mechanical data have seen tremendous success recently. Top-down approaches that learn …
mechanical data have seen tremendous success recently. Top-down approaches that learn …