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The dynamics and spectroscopy of the small (H$_2$COO) and large (CH$_3$CHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW) and in bulk water are investigated using validated energy…

Chemical Physics · Physics 2025-11-21 Cangtao Yin , Meenu Upadhyay , Markus Meuwly

Amorphous solid water (ASW) is one of the most widely studied solid phase systems. A better understanding of the nature of inter- and intramolecular forces in ASW is, however, still required to correctly interpret the catalytic role of ASW…

Chemical Physics · Physics 2022-04-27 S. Coussan , J. A. Noble , H. M. Cuppen , B. Redlich , S. Ioppolo

This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…

Computational Physics · Physics 2021-09-21 Suhas S. Jain , Michael C. Adler , Jacob R. West , Ali Mani , Parviz Moin , Sanjiva K. Lele

(Abridged) The observed presence of pure CO2 ice in protostellar envelopes is attributed to thermally induced ice segregation, but a lack of quantitative experimental data has prevented its use as a temperature probe. Quantitative…

Astrophysics of Galaxies · Physics 2015-05-13 Karin I. Öberg , Edith C. Fayolle , Herma M. Cuppen , Ewine F. van Dishoeck , Harold Linnartz

Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…

Materials Science · Physics 2009-11-10 Marek Gajdos , Andreas Eichler , Jurgen Hafner , Gerhard Meyer , Karl-Heinz Rieder

The dissolution and microfluidic mass transfer of carbon dioxide in water at high-pressure conditions are crucial for a myriad of technological applications, including microreactors, extractions, and carbon capture, utilization, and…

Fluid Dynamics · Physics 2021-07-20 Tsai-Hsing Martin Ho , Dan Sameoto , Peichun Amy Tsai

An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…

Chemical Physics · Physics 2025-07-08 Samuel G. H. Brookes , Venkat Kapil , Angelos Michaelides , Christoph Schran

The relative desorption energies of CO and N$_2$ are key to interpretations of observed interstellar CO and N$_2$ abundance patterns, including the well-documented CO and N$_2$H$^+$ anti-correlations in disks, protostars and molecular cloud…

Astrophysics of Galaxies · Physics 2016-01-20 Edith C. Fayolle , Jodi Balfe , Ryan Loomis , Jennifer Bergner , Dawn M. Graninger , Mahesh Rajappan , Karin I. Öberg

On the surface of icy dust grains in the dense regions of the interstellar medium a rich chemistry can take place. Due to the low temperature, reactions that proceed via a barrier can only take place through tunneling. The reaction H +…

Astrophysics of Galaxies · Physics 2017-08-31 Thanja Lamberts , Johannes Kästner

Diffusion coefficients are essential microphysics input for modeling white dwarf evolution, as they impact phase separation at crystallization and sedimentary heat sources. Present schemes for computing diffusion coefficients are accurate…

Solar and Stellar Astrophysics · Physics 2022-04-06 M. E. Caplan , E. B. Bauer , I. F. Freeman

We use ALMA observations of four sub-millimetre galaxies (SMGs) at $z\sim2-3$ to investigate the spatially resolved properties of the inter-stellar medium (ISM) at scales of 1--5 kpc (0.1--0.6$''$). The velocity fields of our sources,…

Interstellar grains are known to be important actors in the formation of interstellar molecules such as H$_2$, water, ammonia, and methanol. It has been suggested that the so-called interstellar complex organic molecules (iCOMs) are also…

Interstellar magnetic fields influence all stages of the process of star formation, from the collapse of molecular cloud cores to the formation of protostellar jets. This requires us to have a full understanding of the physical properties…

Astrophysics · Physics 2009-11-13 Cecilia Pinto , Daniele Galli , Francesca Bacciotti

Context. In dense clouds, hydrogenation reactions on icy dust grains are key in the formation of molecules, like formaldehyde, methanol, and complex organic molecules (COMs). These species form through the sequential hydrogenation of CO…

Solar and Stellar Astrophysics · Physics 2018-09-28 K. -J. Chuang , G. Fedoseev , D. Qasim , S. Ioppolo , E. F. van Dishoeck , H. Linnartz

A discrete version of deposition-diffusion equations appropriate for description of step flow on a vicinal surface is analyzed for a two-dimensional grid of adsorption sites representing the stepped surface and explicitly incorporating…

Mesoscale and Nanoscale Physics · Physics 2016-04-11 R. Zhao , J. W. Evans , T. J. Oliveira

In the earliest phases of star-forming clouds, stable molecular species, such as CO, are important coolants in the gas phase. Depletion of these molecules on dust surfaces affects the thermal balance of molecular clouds and with that their…

Astrophysics of Galaxies · Physics 2016-01-27 S. Hocuk , S. Cazaux , M. Spaans , P. Caselli

Ultraviolet (UV) photodissociation of CO controls the abundances and distribution of CO and its photodissociation products. This significantly influences the gas-phase chemistry in the circumstellar envelope (CSE) around evolved stars. A…

Solar and Stellar Astrophysics · Physics 2019-05-22 Maryam Saberi , Wouter Vlemmings , Elvire De Beck

Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…

Materials Science · Physics 2015-05-13 Shuang-Xi Wang , Yu Yang , Bo Sun , Rong-Wu Li , Shao-Jun Liu , Ping Zhang

Carbon monoxide is the most abundant molecule after H$_2$ and is important for chemistry in circumstellar envelopes around late-type stars. The size of the envelope is important when modelling low-J transition lines and deriving mass-loss…

Solar and Stellar Astrophysics · Physics 2017-10-18 M. A. T. Groenewegen

CO is the most widely used gas tracer of protoplanetary disks. Its abundance is usually assumed to be an interstellar ratio throughout the warm molecular layer of the disk. But recent observations of low CO gas abundance in many…

Earth and Planetary Astrophysics · Physics 2019-10-02 Ke Zhang , Edwin A. Bergin , Kamber R. Schwarz , Sebastiaan Krijt , Fred Ciesla