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Register a new userAn alternative approach for the determination of mean free paths of electron scattering in liquid water based on experimental data
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The mean free paths of low-energy electrons in liquid water are of fundamental importance for modelling radiation damage and many related physico-chemical processes. Neither theoretical predictions nor experimental estimations have so far converged to yield reliable values for these parameters. We therefore introduce a new approach to determine the elastic and inelastic mean free paths (EMFP, IMFP) based on experimental data. We report extensive ab-initio calculations of electron quantum scattering with water clusters, which are brought to convergence with respect to the cluster size. This provides a first-principles approach to condensed-phase scattering that includes both multiple-scattering and condensation effects. The obtained differential cross sections are used in a detailed Monte-Carlo simulation to extract EMFP and IMFP from two recent liquid-microjet experiments that determined the effective attenuation length (EAL) and the photoelectron angular distribution (PAD) following oxygen 1s-ionization of liquid water. For electron kinetic energies from 10 eV to 300 eV, we find that the IMFP is noticeably larger than the EAL. The EMFP is longer than that of gas-phase water and the IMFP is longer compared to the latest theoretical estimations, but both the EMFP and IMFP are much shorter than suggested by experimental results for amorphous ice. The Python module developed for the analysis is available at https://gitlab.com/axelschild/CLstunfti and can be used to further refine our results when new experimental data become available.
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In a recent comment, Ruth Signorell raises a number of issues that she considers to question the validity of our approach to determine mean free paths for electron scattering in liquid water and our comparison with the results on amorphous ice by Michaud, Wen, and Sanche. Here, we show that these critiques are unjustified, being either unfounded or based on misconceptions by the author of the comment. We nevertheless welcome the opportunity to further clarify certain aspects of our work that we did not discuss in detail in our letter.
We present an ab initio approach for evaluating a free energy profile along a reaction coordinate by combining logarithmic mean force dynamics (LogMFD) and first-principles molecular dynamics. The mean force, which is the derivative of the free energy with respect to the reaction coordinate, is estimated using density functional theory (DFT) in the present approach, which is expected to provide an accurate free energy profile along the reaction coordinate. We apply this new method, first-principles LogMFD (FP-LogMFD), to a glycine dipeptide molecule and reconstruct one- and two-dimensional free energy profiles in the framework of DFT. The resultant free energy profile is compared with that obtained by the thermodynamic integration method and by the previous LogMFD calculation using an empirical force-field, showing that FP-LogMFD is a promising method to calculate free energy without empirical force-fields.
We revisit an old question: what are the effects of observing stratified atmospheres on scales below a photon mean free path? The mean free path of photons emerging from the solar photosphere and chromosphere is near 100 km. Using current 1m-class telescopes, the mean free path is on the order of the angular resolution. But the Daniel K. Inoue Solar Telescope will have a diffraction limit of 0.020 near the atmospheric cutoff at 310nm, corresponding to 14 km at the solar surface. Even a small amount of scattering in the source function leads to physical smearing due to this solar fog, with effects similar to a degradation of the telescope PSF. We discuss a unified picture that depends simply on the nature and amount of scattering in the source function. Scalings are derived from which the scattering in the solar atmosphere can be transcribed into an effective Strehl ratio, a quantity useful to observers. Observations in both permitted (e.g., Fe I 630.2 nm) and forbidden (Fe I 525.0 nm) lines will shed light on both instrumental performance as well as on small scale structures in the solar atmosphere.
The dielectric spectrum of liquid water, $10^{4} - 10^{11}$ Hz, is interpreted in terms of diffusion of charges, formed as a result of self-ionization of H$_{2}$O molecules. This approach explains the Debye relaxation and the dc conductivity as two manifestations of this diffusion. The Debye relaxation is due to the charge diffusion with a fast recombination rate, $1/tau_{2}$, while the dc conductivity is a manifestation of the diffusion with a much slower recombination rate, $1/tau_{1}$. Applying a simple model based on Brownian-like diffusion, we find $tau_{2} simeq 10^{-11}$ s and $tau_{1} simeq 10^{-6}$ s, and the concentrations of the charge carriers, involved in each of the two processes, $N_{2} simeq 5 times 10^{26}$ m$^{-3}$ and $N_{1} simeq 10^{14}$ m$^{-3}$. Further, we relate $N_{2}$ and $N_{1}$ to the total concentration of H$_{3}$O$^{+}$--OH$^{-}$ pairs and to the pH index, respectively, and find the lifetime of a single water molecule, $tau_{0} simeq 10^{-9}$ s. Finally, we show that the high permittivity of water results mostly from flickering of separated charges, rather than from reorientations of intact molecular dipoles.
We extract the proton magnetic radius from the high-precision electron-proton elastic scattering cross section data. Our theoretical framework combines dispersion analysis and chiral effective field theory and implements the dynamics governing the shape of the low-$Q^2$ form factors. It allows us to use data up to $Q^2sim$ 0.5 GeV$^2$ for constraining the radii and overcomes the difficulties of empirical fits and $Q^2 rightarrow 0$ extrapolation. We obtain a magnetic radius $r_M^p$ = 0.850 $pm$0.001 (fit 68%) $pm$0.010 (theory full range) fm, significantly different from earlier results obtained from the same data, and close to the extracted electric radius $r_E^p$ = 0.842 $pm$0.002 (fit) $pm$0.010 (theory) fm.
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