Related papers: Robust Binding Energy Distribution Sampling on Amo…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
The distribution of molecules between the gas and solid phase during star and planet formation, determines the trajectory of gas and grain surface chemistry, as well as the delivery of elements to nascent planets. This distribution is…
The abundance of interstellar ice constituents is usually expressed with respect to the water ice because, in denser regions, a significant portion of the interstellar grain surface would be covered by water ice. The binding energy (BE), or…
We present a hybrid CCSD(T)+PBE-D3 approach to calculating the vibrational signatures for gas phase benzene and benzene adsorbed on an ordered water-ice surface. We compare the results of our method against experimentally recorded spectra…
Context. The diffusion of volatile species on amorphous solid water ice affects the chemistry on dust grains in the interstellar medium as well as the trapping of gases enriching planetary atmospheres or present in cometary material. Aims.…
Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
Observations of low-mass protostellar systems show evidence of rich complex organic chemistry. Their low luminosity, however, makes determining abundance distributions of complex organic molecules (COMs) within the water snowline…
We measure the band strengths in the far-infrared region of interstellar ice analogs of astrophysically relevant species, such as H$_2$O, CO$_2$, CH$_3$OH, and NH$_3$, deposited at low temperature (8-10 $\mathrm{K}$), followed by warm-up,…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
This paper proposes a technique to identify individual pipe roughness parameters in a water distribution network by means of the inversion of the steady-state hydraulic network equations. By enabling the reconstruction of these hydraulic…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
An emerging approach for large-scale renewable hydrogen production is integrating multiple alkaline water electrolysis (AWE) stacks into one balance-of-plant (BoP) system, sharing gas-lye separation and lye circulation components. While…
We investigated the behavior of H$_2$, main constituent of the gas phase in dense clouds, after collision with amorphous solid water (ASW) surfaces, one of the most abundant chemical species of interstellar ices. We developed a general…
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…
We apply the Bayesian model selection method (based on the Bayes factor) to optimize $\sqrt{s_\mathrm{NN}}$-dependence in the phenomenological parameters of the (3+1)-dimensional hybrid framework for describing relativistic heavy-ion…
In this paper we provide a highly accurate value for the binding energy of benzene to proton-ordered crystalline water ice (XIh), as a model for interstellar ices. We compare our computed value to the latest experimental data available from…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
The accurate determination of the position-dependent energy fluence rate of scattered light (which is proportional to the energy density) is crucial to the understanding of transport in anisotropically scattering and absorbing samples, such…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…