Tracing the minimum-energy path on the free-energy surface

The free energy profile of a reaction can be estimated in a molecular-dynamics approach by imposing a mechanical constraint along a reaction coordinate (RC). Many recent studies have shown that the temperature can greatly influence the path followed by the reactants. Here, we propose a practical way to construct the minimum energy path directly on the free energy surface (FES) at a given temperature. First, we follow the blue-moon ensemble method to derive the expression of the free energy gradient for a given RC. These derivatives are then used to find the actual minimum energy reaction path at finite temperature, in a way similar to the Intrinsic Reaction Path of Fukui on the potential energy surface [K Fukui J. Phys. Chem. 74, 4161 (1970)]. Once the path is know, one can calculate the free energy profile using thermodynamic integration. We also show that the mass-metric correction cancels for many types of constraints, making the procedure easy to use. Finally, the minimum free energy path at 300 K for the addition of the 1,1'-dichlorocarbene to ethylene is compared with a path based on a simple one-dimensional reaction coordinate. A comparison is also given with the reaction path at 0 K.Comment: Minor revisions: Citation and Equation numbers corrected. 26 pages, 6 figures, to appear in J. Chem. Phy

A Study of Sediment Transport in Norwegian Glacial Rivers, 1969

From original report: The Norwegian Water Resources and Electricity Board, Institute of Water Resources, Department of Hydrology, Oslo. September 1970. Report No. 6/70.Permission to translate this Norwegian report was kindly given by G. Østrem, and the translation by Helga Carstens, while she was in Alaska, is greatly appreciated. Unfortunately, Mrs. Carstens returned to her homeland, Norway, before final editing of the manuscript could be completed. Consequently, any errors in translation are due to the editor, and for these errors, the editor apologizes to the authors. Not included in this translation is an English summary contained in the original report. To keep printing costs down, the original figures and tables, which fortunately had English titles, are used in this translation. This report is the first of a series of reports being prepared for the Norwegian Water Resources and Electricity Board. The second report for 1970 has been published with an English summary and contains an extension of the data contained in the 1969 report. Because this work deals with problems very similar to those in Alaska, it was decided to translate the first report and circulate a limited number of copies to workers in the U. S. and Canada. Research very similar to the Norwegian work was initiated in Alaska under the editor's direction in cooperation with the U. S. Geological Survey. -- G. L. Guymon.This work and the translation of this report were supported by funds provided by the United States Department of the Interior, Office of Water Resources Research (Proj. A-042-ALAS), as authorized under the amended Water Resources Act of 1964

Analysis of stratified and closely spaced jets exhausting into a crossflow

Procedures have been developed for determining the flow field about jets with velocity stratification exhausting into a crossflow. Jets with three different types of exit velocity stratification have been considered: (1) jets with a relatively high velocity core; (2) jets with a relatively low velocity core; and (3) jets originating from a vaned nozzle. The procedure developed for a jet originating from a high velocity core nozzle is to construct an equivalent nozzle having the same mass flow and thrust but having a uniform exit velocity profile. Calculations of the jet centerline and induced surface static pressures have been shown to be in good agreement with test data for a high velocity core nozzle. The equivalent ideal nozzle has also been shown to be a good representation for jets with a relatively low velocity core and for jets originating from a vaned nozzle in evaluating jet-induced flow fields. For the singular case of a low velocity core nozzle, namely a nozzle with a dead air core, and for the vaned nozzle, an alternative procedure has been developed. The internal mixing which takes place in the jet core has been properly accounted for in the equations of motion governing the jet development. Calculations of jet centerlines and induced surface static pressures show good agreement with test data these nozzles

Two-Dimensional Electrons in a Strong Magnetic Field with Disorder: Divergence of the Localization Length

Electrons on a square lattice with half a flux quantum per plaquette are considered. An effective description for the current loops is given by a two-dimensional Dirac theory with random mass. It is shown that the conductivity and the localization length can be calculated from a product of Dirac Green's functions with the {\it same} frequency. This implies that the delocalization of electrons in a magnetic field is due to a critical point in a phase with a spontaneously broken discrete symmetry. The estimation of the localization length is performed for a generalized model with $N$ fermion levels using a $1/N$--expansion and the Schwarz inequality. An argument for the existence of two Hall transition points is given in terms of percolation theory.Comment: 10 pages, RevTeX, no figure

Cluster induced quenching of galaxies in the massive cluster XMMXCSJ2215.9-1738 at z~1.5 traced by enhanced metallicities inside half R200

(Abridged) We explore the massive cluster XMMXCSJ2215.9-1738 at z~1.5 with KMOS spectroscopy of Halpha and [NII] covering a region that corresponds to about one virial radius. Using published spectroscopic redshifts of 108 galaxies in and around the cluster we computed the location of galaxies in the projected velocity vs. position phase-space to separate our cluster sample into a virialized region of objects accreted longer ago (roughly inside half R200) and a region of infalling galaxies. We measured oxygen abundances for ten cluster galaxies with detected [NII] lines in the individual galaxy spectra and compared the MZR of the galaxies inside half R200 with the infalling galaxies and a field sample at similar redshifts. We find that the oxygen abundances of individual z~1.5 star-forming cluster galaxies inside half R200 are comparable, at the respective stellar mass, to the higher local SDSS metallicity values. We find that the [NII]/Halpha line ratios inside half R200 are higher by 0.2 dex and that the resultant metallicities of the galaxies in the inner part of the cluster are higher by about 0.1 dex, at a given mass, than the metallicities of infalling galaxies and of field galaxies at z~1.5. The enhanced metallicities of cluster galaxies at z~1.5 inside half R200 indicate that the density of the ICM in this massive cluster becomes high enough toward the cluster center such that the ram pressure exceeds the restoring pressure of the hot gas reservoir of cluster galaxies. This can remove the gas reservoir initiating quenching; although the galaxies continue to form stars, albeit at slightly lower rates, using the available cold gas in the disk which is not stripped.Comment: Accepted for publication in A&

The Global Status of the Crowdfunding Industry

publishedVersio

Internal kinematics of isolated modelled disk galaxies

We present a systematic investigation of rotation curves (RCs) of fully hydrodynamically simulated galaxies, including cooling, star formation with associated feedback and galactic winds. Applying two commonly used fitting formulae to characterize the RCs, we investigate systematic effects on the shape of RCs both by observational constraints and internal properties of the galaxies. We mainly focus on effects that occur in measurements of intermediate and high redshift galaxies. We find that RC parameters are affected by the observational setup, like slit misalignment or the spatial resolution and also depend on the evolution of a galaxy. Therefore, a direct comparison of quantities derived from measured RCs with predictions of semi-analytic models is difficult. The virial velocity V_c, which is usually calculated and used by semi-analytic models can differ significantly from fit parameters like V_max or V_opt inferred from RCs. We find that V_c is usually lower than typical characteristic velocities derived from RCs. V_max alone is in general not a robust estimator for the virial mass.Comment: 9 pages, 15 figures, accepted for publication in A&

BD-22 3467, a DAO-type star exciting the nebula Abell 35

Spectral analyses of hot, compact stars with NLTE (non-local thermodynamical equilibrium) model-atmosphere techniques allow the precise determination of photospheric parameters. The derived photospheric metal abundances are crucial constraints for stellar evolutionary theory. Previous spectral analyses of the exciting star of the nebula A 35, BD-22 3467, were based on He+C+N+O+Si+Fe models only. For our analysis, we use state-of-the-art fully metal-line blanketed NLTE model atmospheres that consider opacities of 23 elements from hydrogen to nickel. For the analysis of high-resolution and high-S/N (signal-to-noise) FUV (far ultraviolet, FUSE) and UV (HST/STIS) observations, we combined stellar-atmosphere models and interstellar line-absorption models to fully reproduce the entire observed UV spectrum. The best agreement with the UV observation of BD-22 3467 is achieved at Teff = 80 +/- 10 kK and log g =7.2 +/- 0.3. While Teff of previous analyses is verified, log g is significantly lower. We re-analyzed lines of silicon and iron (1/100 and about solar abundances, respectively) and for the first time in this star identified argon, chromium, manganese, cobalt, and nickel and determined abundances of 12, 70, 35, 150, and 5 times solar, respectively. Our results partially agree with predictions of diffusion models for DA-type white dwarfs. A combination of photospheric and interstellar line-absorption models reproduces more than 90 % of the observed absorption features. The stellar mass is M ~ 0.48 Msun. BD-22 3467 may not have been massive enough to ascend the asymptotic giant branch and may have evolved directly from the extended horizontal branch to the white dwarf state. This would explain why it is not surrounded by a planetary nebula. However, the star, ionizes the ambient interstellar matter, mimicking a planetary nebula.Comment: 13 pages, 17 figure