Related papers: Robust Binding Energy Distribution Sampling on Amo…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
The formation of molecules in and on amorphous solid water (ASW) as it occurs in interstellar space releases appreciable amounts of energy that need to be dissipated to the environment. Here, energy transfer between CO$_2$ formed within and…
The Boltzmann kinetic theory for a model of a confined quasi-two dimensional granular mixture derived previously [Garz\'o, Brito and Soto, Phys. Fluids \textbf{33}, 023310 (2021)] is considered further to analyze two different problems.…
With more distributed energy resources (DERs) connected to distribution grids, better monitoring and control are needed, where identifying the topology accurately is the prerequisite. However, due to frequent re-configurations, operators…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
We report the diffusion coefficient and viscosity of popular rigid water models: Two non polarizable ones (SPC/E with 3 sites, and TIP4P/2005 with 4 sites) and a polarizable one (Dang-Chang, 4 sites). We exploit the dependence of the…
As a fundamental technique in array signal processing, beamforming plays a crucial role in amplifying signals of interest (SoI) while mitigating interference plus noise (IPN). When uncertainties exist in the signal model or the data size of…
Almost 20% of the ~ 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Among these 37 molecules, 30 are nitrile R-CN compounds, the remaining seven belonging…
Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using…
In the quest to understand the formation of the building blocks of life, amorphous solid water (ASW) is one of the most widely studied molecular systems. Indeed, ASW is ubiquitous in the cold interstellar medium (ISM), where ASW-coated dust…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly…
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on…
Inverse problems are of great importance in astrophysics for deriving information about the physical characteristics of hot optically thin plasma sources from their EUV and X-ray spectra. We describe and test an iterative method developed…
We investigate the role of carbon monoxide ice in the chemical evolution of prestellar cores using astrochemical rate equation models. We constrain the ratios of the binding energies on CO ice and H$_{2}$O ice for a series of adsorbates…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
In programming, learning code representations has a variety of applications, including code classification, code search, comment generation, bug prediction, and so on. Various representations of code in terms of tokens, syntax trees,…
Existing nonlocal diffusion models are predominantly classified into two categories: bond-based models, which involve a single-fold integral and usually simulate isotropic diffusion, and state-based models, which contain a double-fold…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
A new unimodal distribution family indexed by the mode and three other parameters is derived from a mixture of a Gumbel distribution for the maximum and a Gumbel distribution for the minimum. Properties of the proposed distribution are…