This dataset contains input and output files to reproduce the results of the manuscript "Homogeneous ice nucleation in an ab initio machine learning model" by Pablo M. Piaggi, Jack Weis, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, and Roberto Car (arXiv preprint https://arxiv.org/abs/2203.01376). In this work, we studied the homogeneous nucleation of ice from supercooled liquid water using a machine learning model trained on ab initio energies and forces. Since nucleation takes place over times much longer than the simulation times that can be afforded using molecular dynamics simulations, we make use of the seeding technique that is based on simulating an ice cluster embedded in liquid water. The key quantity provided by the seeding technique is the size of the critical cluster (i.e., a size such that the cluster has equal probabilities of growing or shrinking at the given supersaturation). Using data from the seeding simulations and the equations of classical nucleation theory we compute nucleation rates that can be compared with experiments.
This dataset is affiliated with the publication https://doi.org/10.1007/s00348-022-03455-0. All of the data provided is necessary to reproduce the results with the aforementioned publication. The data in this repository is for the wake of a wind turbine at high Reynolds numbers. The data is mainly used for reproducing the statistics (deficit and variance profiles) and the phase averaged results.
NSTX-U research will offer new insight by studying gas assimilation efficiencies for MGI injection from different poloidal locations using identical gas injection systems. In support of this activity, an electromagnetic MGI valve has been built and tested. The valve operates by repelling two conductive disks due to eddy currents induced on them by a rapidly changing magnetic field created by a pancake disk solenoid positioned beneath the circular disk attached to a piston. The current is driven in opposite directions in the two solenoids, which creates a cancelling torque when the valve is operated in an ambient magnetic field, as would be required in a tokamak installation. The valve does not use ferromagnetic materials. Results from the operation of the valve, including tests conducted in 1 T external magnetic fields, are described. The pressure rise in the test chamber is measured directly using a fast time response baratron gauge. At a plenum pressure of just 1.38 MPa (~200 psig), the valve injects 27 Pa.m^3 (~200 Torr.L) of nitrogen with a pressure rise time of 3 ms.
This dataset comprises of data associated with the publication "Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases", which can be found at https://doi.org/10.1063/5.0080061. The data includes calculations for a Many-Body decomposition, virial coefficient calculations, orientational molecular scan energies, potential energy fields, correlation plots of training and testing data, vapor-liquid equilibrium simulations, liquid density simulations, and solid cell simulations.
The item included here is a collection of wave profiles collected and presented in the accompanying paper: Rucks, M. J., Winey, J. M., Toyoda, T., Gupta, Y. M., & Duffy, T. S. (in review). "Shock compression of fluorapatite to 120 GPa" Submitted to Journal of Geophysical Research: Planets.
This dataset includes individual CIF files with the refined structure of fluorapatite under compression to 61 GPa. The structures have been discussed in detail in the accompanying manuscript "Single-crystal X-ray diffraction of fluorapatite to 61 GPa"
A comprehensive set of spectroscopic diagnostics is planned in the National Spherical Torus Experi- ment Upgrade to connect measurements of molybdenum and tungsten divertor sources to scrape-o↵ layer (SOL) and core impurity transport, supporting the installation of high-Z plasma facing compo- nents which is scheduled to begin with a row of molybdenum tiles. Imaging with narrow-bandpass interference filters and high-resolution spectroscopy will be coupled to estimate divertor impurity influxes. Vacuum ultraviolet and extreme ultraviolet spectrometers will allow connecting high-Z sources to SOL transport and core impurity content. The high-Z diagnostics suite complements the existing measurements for low-Z impurities (carbon and lithium), critical for the characterization of sputtering of high-Z materials.