Physics Commons^™

Molecular Dynamics Simulation Data: Mw And Mlmw Water Model Ice Nucleation On A Hydrophilic Substrate With Negative Pressure, Will Cantrell, Tianshu Li, Issei Nakamura, Elise Rosky, Raymond Shaw

Michigan Tech Research Data

This dataset contains the data supporting Figures in the study by Rosky et al., "Molecular simulations reveal that heterogeneous ice nucleation occurs at higher temperatures in water under capillary tension", submitted for publication in Atmospheric Chemistry and Physics in February 2023. Input files for reproducing the molecular dynamics simulations are included.

The abstract from the paper reads: Using a molecular model of water freezing on a hydrophilic substrate, it is found that heterogeneous ice nucleation rates occur at higher temperatures in water that is under tension, in other words under negative pressure. For pressures ranging from from 1 atm to …

Enhanced Acidity Of Acetic And Pyruvic Acids On The Surface Of Water, Alexis J. Eugene, Elizabeth A. Pillar, Agustín J. Colussi, Marcelo I. Guzman

Chemistry Faculty Publications

Understanding the acid–base behavior of carboxylic acids on aqueous interfaces is a fundamental issue in nature. Surface processes involving carboxylic acids such as acetic and pyruvic acids play roles in (1) the transport of nutrients through cell membranes, (2) the cycling of metabolites relevant to the origin of life, and (3) the photooxidative processing of biogenic and anthropogenic emissions in aerosols and atmospheric waters. Here, we report that 50% of gaseous acetic acid and pyruvic acid molecules transfer a proton to the surface of water at pH 2.8 and 1.8 units lower than their respective acidity constants pK_{a …}

Analysis Of The Red And Green Optical Absorption Spectrum Of Gas Phase Ammonia, Nikolai F. Zobov, Phillip A. Coles, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Robert J. Hargreaves, Peter F. Bernath, Jonathan Tennyson, Sergei N. Yurchenko, Oleg L. Polyansky

Chemistry & Biochemistry Faculty Publications

Room temperature NH₃ absorption spectra recorded at the Kitt Peak National Solar Observatory in 1980 are analyzed. The spectra cover two regions in the visible: 15,200 - 15,700 cm^-1 and 17,950 - 18,250 cm^-1. These high overtone rotation-vibration spectra are analyzed using both combination differences and variational line lists. Two variational line lists were computed using the TROVE nuclear motion program: one is based on an ab initio potential energy surface (PES) while the other used a semi-empirical PES. Ab initio dipole moment surfaces are used in both cases. 95 energy levels with J = 1 …

The Evolution Of Density-Driven Circulation Over Sloping Bottom Topography, G. H. Wheless, J. M. Klinck

CCPO Publications

The short timescale temporal evolution of buoyancy-driven coastal flow over sloping bottom topography is examined using a two-dimensional, vertically averaged numerical model. Winter shelf circulation driven by a coastal ''point source'' buoyancy flux is modeled by initiating a coastal outflow with density anomaly epsilon into well-mixed shelf water. The nonlinear interaction between the time-varying velocity and density field is represented by an advection-diffusion equation. Three cases are discussed: that of a buoyant (epsilon < 0) outflow, a neutral (epsilon = 0) outflow, and a dense (epsilon > 0) outflow. Results are similar to observations from well-mixed shelf areas and show that density-topography interactions are capable of substantially influencing coastal circulation. A negative (buoyant) coastal …