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We investigate gas transfer processes occurring at the air-water interface of progressive water waves using high-fidelity numerical simulations. Waves with varying initial steepness, including regular wave patterns, mild spilling and…
The observed reactivity of MgO with water is in apparent conflict with theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We have performed ab-initio total energy calculations which…
The picosecond geminate recombination kinetics for hydrated electrons generated by 200 nm two photon absorption (12.4 eV total energy) has been measured in both light and heavy water. The geminate kinetics are observed to be almost…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
The zero point kinetic energy of protons in water is large on the scale of chemical interaction energies(29 Kj/mol in bulk room temperature water). Its value depends upon the structure of the hydrogen bond network, and can change as the…
This work investigates spanwise wall oscillation (SWO) as a method to preferentially enhance heat transfer over drag in turbulent channel flow. Direct numerical simulations at $Re_\tau=180$ and $\Pr=1$ show set of wall-oscillation…
The wettability of the rock surface in porous media has an effect on the constitutive saturation functions that govern capillary pressure and relative permeability. The term wettability alteration refers to the change of this property over…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Heterogeneous nucleation and subsequent growth of surface water occur on the natural substrate when the water vapor concentration reached the point of super-saturation. This study focuses on the parameterization of super-saturation on the…
The formation of interstellar water has been commonly accepted to occur on the surfaces of icy dust grains in dark molecular clouds at low temperatures (10-20 K), involving hydrogenation reactions of oxygen allotropes. As a result of the…
This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous…
This work aims to develop a method based on a structurally reliable ice model and a statistically and physico-chemically robust approach for BE distribution inference, with the aim to be applicable to various relevant interstellar species.…
Aims. We investigate the ortho-water abundance in outflows and shocks in order to improve our knowledge of shock chemistry and of the physics behind molecular outflows. Methods. We have used the Odin space observatory to observe the…
The utility of nanoscaled ferromagnetic particles requires both stabilized moments and maximized switching speeds. During reversal, the spatial modulation of the nanoparticle magnetization evolves in time, and the energy differences between…
Ice is a major component of astrophysical environment - from interstellar molecular clouds through protoplanetary disks to evolved solar systems. Ice and complex organic matter coexist in these environments as well, and it is thought…
The synthesis of water is one necessary step in the origin and development of life. It is believed that pristine water is formed and grows on the surface of icy dust grains in dark interstellar clouds. Until now, there has been no…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…