Related papers: Phase Diagram for the Methane-Ethane System and it…
A methane line list for the HITEMP spectroscopic database, covering 0-13,400 cm$^{-1}$ ($>$746 nm), is presented. To create this compilation, ab initio line lists of $^{12}$CH$_{4}$ from Rey et al. (2017) ApJ, 847, 105 (provided at separate…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
The abundance of deuterium in giant planet atmospheres provides constraints on the reservoirs of ices incorporated into these worlds during their formation and evolution. Motivated by discrepancies in the measured deuterium-hydrogen ratio…
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38 mol%) eutectic mixture. We present a new classical non-polarizable force field for this molten…
We present a spectral analysis of a sample of late L dwarfs. We use our latest model atmospheres and synthetic spectra and optical and K band spectra to determine effective temperatures. We derive effective temperatures of 1400 K to 1700 K…
A description of phase separation kinetics for solid binary (A,B) mixtures in thin film geometry based on the Kawasaki spin-exchange kinetic Ising model is presented in a discrete lattice molecular field formulation. It is shown that the…
We discovered the enhancement of superconducting transition temperature, Tc, in yttrium sesquicarbide system with the maximum Tc of Tc=18K and their superconducting properties were discussed. The crystal structure of Y2C3 is the…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
Lanthanum (La) is the first member of the rare-earth series of elements that has recently raised considerable interest because of its unique high-Tc superhydride LaH10. Although several studies have found superconductivity and phase…
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures with 10, 20 and 30 mol % of ethanol. Concerning pairwise…
Wetlands are significant carbon sinks, yet methane emissions partially offset this function due to its high global warming potential. Coastal tidal wetlands, unlike non-tidal wetlands, are regulated by oceanic drivers like salinity…
Over the past century, atmospheric methane levels have nearly doubled, posing a significant threat to ecosystems. Despite this, studies on its direct impact on species interactions are lacking. Although bioaccumulation theory explains the…
We deduce the mixing-demixing phase diagram for binary liquid mixtures in an electric field for various electrode geometries and arbitrary constitutive relation for the dielectric constant. By focusing on the behavior of the liquid-liquid…
A two dimensional crystalline layer is found at the surface of the liquid eutectic Au$_{82}$Si$_{18}$ alloy above its melting point $T_M=359 ^{\circ}$C. Underlying this crystalline layer we find a layered structure, 6-7 atomic layers thick.…
The metastable region of binary mixtures is examined with the PC-SAFT equa-tion of state (EOS) and compared to molecular simulations. The studied mixtures are Methane + Ethane, Methanol + Ethanol, Carbon Dioxide + Toluene, Carbon Dioxide +…
Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to study the structure and the interfacial properties in the liquid-vapor (LV) phase coexistence of partially miscible binary Lennard-Jones (LJ) mixtures. By…
Titan, Saturn's largest moon, has a plethora of organic compounds in the atmosphere and on the surface that interact with each other. Cryominerals such as co-crystals may influence the geologic processes and chemical composition of Titan's…
HST/STIS observations of Uranus in 2015 show that the depletion of upper tropospheric methane has been relatively stable and that the polar region has been brightening over time as a result of increased aerosol scattering. This…
We use a 1D thermochemical and photochemical kinetics model to predict the disequilibrium stratospheric chemistries of warm and hot Jupiters (800 < T < 1200 K). Thermal chemistry and vertical mixing are generally more important than…