Neural-Network Assisted Study of Nitrogen Atom Dynamics on Amorphous Solid Water. I. Adsorption & Desorption

Abstract

Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies confirm the latest available theoretical and experimental results. The nitrogen sticking coefficient is close to unity at dust temperatures of 10 K but decreases at higher temperatures. We estimate a desorption time scale of 1 μs at 28 K. The estimated time scale allows chemical processes mediated by diffusion to happen before desorption, even at higher temperatures. We found that the energy dissipation process after a sticking event happens on the picosecond timescale at dust temperatures of 10 K, even for high energies of the incoming adsorbate. Our approach allows the simulation of large systems for reasonable time scales at an affordable computational cost and ab-initio accuracy. Moreover, it is generally applicable for the study of adsorption dynamics of interstellar radicals on dust surfaces.

References in corpus (19)

• On the Convergence of Adam and Beyond
• Photochemistry and astrochemistry: photochemical pathways to interstellar complex organic molecules
• Binding energies: new values and impact on the efficiency of chemical desorption
• Atom addition reactions in interstellar ice analogues
• Can Formamide Be Formed on Interstellar Ice? An Atomistic Perspective
• Formation of Glycerol through Hydrogenation of CO ice under Prestellar Core Conditions
• Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials
• Elemental nitrogen partitioning in dense interstellar clouds
• Direct measurement of desorption and diffusion energies of O and N atoms physisorbed on amorphous surfaces
• The (impossible?) formation of acetaldehyde on the grain surfaces: insights from quantum chemical calculations
• Interstellar ices as witnesses of star formation: selective deuteration of water and organic molecules unveiled
• Adsorption energies of carbon, nitrogen, and oxygen atoms on the low-temperature amorphous water ice: A systematic estimation from quantum chemistry calculations
• Atom Tunneling in the Water Formation Reaction H${}_2$ + OH $\to$ H${}_2$O + H on an Ice Surface
• Evidence of surface catalytic effect on cosmic dust grain analogues: the ammonia and carbon dioxide surface reaction
• The Effects of Initial Abundances on Nitrogen in Protoplanetary Disks
• Formation of Acetaldehyde on CO-rich Ices
• Adsorption of H${}_2$ on Amorphous Solid Water Studied with Molecular Dynamics Simulations
• Alcohols on the rocks: solid-state formation in a H3CCCH + OH cocktail under dark cloud conditions
• Thermal formation of ammonium carbamate on the surface of laboratory analogues of carbonaceous grains in protostellar envelopes and planet-forming disks

Cited by in corpus (10)

• Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water
• Reaction dynamics on amorphous solid water surfaces using interatomic machine learned potentials. Microscopic energy partition revealed from the P + H -> PH reaction
• Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
• Methane formation in cold regions from carbon atoms and molecular hydrogen
• Robust Binding Energy Distribution Sampling on Amorphous Solid Water Models. Method testing and validation with NH3, CO and CH4
• Apax: A Flexible and Performant Framework For The Development of Machine-Learned Interatomic Potentials
• CO Adsorption Sites on Interstellar Water Ices Explored with Machine Learning Potentials. Binding energy distributions and snowline
• Diffusive vs. non-diffusive paths to interstellar hydrogen peroxide. A machine learning-based molecular dynamics study
• Oscillations in Gas-grain Astrochemical Kinetics
• Neural-Network Assisted Study of Nitrogen Atom Dynamics on Amorphous Solid Water -- II. Diffusion