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DOE OSTI2024

Proton diffusion and hydrogen/deuterium exchange in amorphous solid water at temperatures from 114 to 134 K

The reaction coefficient for hydrogen/deuterium (H/D) exchange and the diffusion of hydrated excess protons within amorphous solid water (ASW) are characterized as a function of temperature. For these experiments, water films are deposited on a Pt(111) substrate at 108 K, and reactions with pre-adsorbed hydrogen atoms produce hydrated protons. Upon heating, protons diffuse within the water, and H/D exchange occurs when they encounter D2O probe molecules deposited in the films. The time-dependent concentration of D2O is monitored with infrared spectroscopy, and it indicates the protons diffusion from the substrate and establish an equilibrium distribution prior to significant H/D exchange for temperatures 114 K ≤T≤ 134 K. By controlling the distance between the D2O molecules and the substrate, we probe the distribution of protons within the film. It decays as x−2 for the examined range of x (12–52 nm) due to the electric field that develops between the diffusing protons and their image charges in the metal substrate. This agrees with the theoretical distance scaling for the equilibrated proton concentration in a dielectric near a metal boundary. From the proton concentration and the measured D2O decay rate, a lower bound for the proton diffusion coefficient ranging from 10−20 m2/s at 114 K to 10−18 m2/s at 134 K is estimated. The diffusion coefficient has an activation energy of 0.40 eV, which is comparable to energies reported for molecular translations and rotations of H2O, suggesting they may play a critical role in the proton diffusion mechanism within ASW.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Effective Forces Between Colloidal Particles

Colloidal suspensions have proven to be excellent model systems for the study of condensed matter and its phase behavior. Many of the properties of colloidal suspensions can be investigated with a systematic variation of the characteristics of the systems and, in addition, the energy, length and time scales associated with them allow for experimental probing of otherwise inaccessible regimes. The latter property also makes colloidal systems vulnerable to external influences such as gravity. Experiments performed in micro-ravity by Chaikin and Russell have been invaluable in extracting the true behavior of the systems without an external field. Weitz and Pusey intend to use mixtures of colloidal particles with additives such as polymers to induce aggregation and form weak, tenuous, highly disordered fractal structures that would be stable in the absence of gravitational forces. When dispersed in a polarizable medium, colloidal particles can ionize, emitting counterions into the solution. The standard interaction potential in these charged colloidal suspensions was first obtained by Derjaguin, Landau, Verwey and Overbeek. The DLVO potential is obtained in the mean-field linearized Poisson-Boltzmann approximation and thus has limited applicability. For more precise calculations, we have used ab initio density functional theory. In our model, colloidal particles are charged hard spheres, the counterions are described by a continuum density field and the solvent is treated as a homogeneous medium with a specified dielectric constant. We calculate the effective forces between charged colloidal particles by integrating over the solvent and counterion degrees of freedom, taking into account the direct interactions between the particles as well as particle-counterion, counterion-counterion Coulomb, counterion entropic and correlation contributions. We obtain the effective interaction potential between charged colloidal particles in different configurations. We evaluate two- and three-body forces in the bulk as well as study the influence of soft walls. We qualitatively explain the effects of the walls on the forces and demonstrate that many-body effects are negligible in our system. With adjustments in the parameters, the DLVO pair-potential can describe the results quantitatively. Besides electrostatic interactions, entropic depletion effects that arise from (hard-core) exclusion play an important role in determining the behavior of multi-component colloidal suspensions. A standard theory for depletion forces is due to Asakura and Oosawa and is based on the ideal gas approximation. To go beyond this approximation, we have studied entropic forces in molecular dynamics simulations of systems of hard spheres (the effects of the solvent have been ignored). The effective depletion forces for these systems can be found either from equilibrium distribution functions or from direct momentum transfer calculations. Our results obtained by either method show qualitative differences from the Asakura-Oosawa forces, indicating a longer range, higher value at contact and most importantly a more complicated structure, comprising of several maxima and minima. Our calculations include the determination of effective forces between two spheres, a hard sphere and a wall, and the behavior of a hard sphere near a step-edge and a corner. We also demonstrate that such entropic forces do not necessarily satisfy pairwise additivity.

Tehver, Riina↗

DOE OSTI2026

Probabilistic inference in very large universes

Our current favored cosmological theories allow for the striking and controversial possibility that the observable universe is just a small part of a much larger universe in which parameters that describe the effective, low-energy laws of physics vary from one region to another. The controversy is largely driven by the fact that such a “very large universe” is mostly observationally inaccessible to us, so the issue arises of how we can reasonably assess a theory that describes such a universe. In this paper, we propose a Bayesian method for theory assessment based on theory-generated probability distributions for our observations. We focus on the principles that define this method, leaving aside concerns about how, in practice, one would carry out the required calculations. (One important issue that we set aside is the measure problem.) We argue that cosmological theories can be tested by the standard method of Bayesian updating, but we need to use theoretical predictions for “first-person” probabilities—that is, probabilities that we should use for our observations, taking into account all relevant selection effects. These selection effects can vary from one observer to another and can vary with time, so, in principle, first-person probabilities are defined for each observer instant—an observer at a specific instant of time. Calculations of first-person probabilities should take into account everything that the observer believes about herself and her surroundings, which we refer to as her subjective state. If the universe is very large, a theory might predict that there are many observer instants in the same subjective state; we argue that first-person probabilities should be calculated using a principle of self-locating indifference (PSLI), the assumption that any real observer should make predictions for her future as if she were chosen randomly and uniformly from the theoretically predicted observer instants that share her subjective state. We believe the PSLI is intuitively very reasonable, but we also argue that, if the theory is correct, the use of this principle maximizes the expected fraction of observers who will make correct predictions. A further complication is that cosmological theories are not expected to fully predict the detailed properties of the universe, but rather will predict a set of possible universes, each with a probability. Different possible universes will generically have different numbers of observers. We argue that, in the calculation of first-person probabilities, the probability for each possible universe should be weighted by the number of observer instants in the specified subjective state that it contains. These issues have been controversial in the literature, so we also provide a rebuttal to the claim that principles like the PSLI involve a “selection fallacy”; a rebuttal to what we dub the principle of required certainty; an argument rejecting theories that predict a preponderance of Boltzmann brains; a rebuttal to a parable about humans and Jovians used by Hartle and Srednicki to argue that assumptions of typicality can lead to absurd consequences; and, finally, a discussion about how the use of “old evidence” can be fit into a Bayesian mold.

Azhar, Feraz [University of Notre Dame, IN (United↗