Ab Initio Equation of State Data for Hydrogen, Helium, and Water and the Internal Structure of Jupiter
نویسندگان
چکیده
The equation of state of hydrogen, helium, and water effects interior structure models of giant planets significantly. We present a new equation of state data table, LM-REOS, generated by large scale quantum molecular dynamics simulations for hydrogen, helium, and water in the warm dense matter regime, i.e. for megabar pressures and temperatures of several thousand Kelvin, and by advanced chemical methods in the complementary regions. The influence of LM-REOS on the structure of Jupiter is investigated and compared with state-of-the-art results within a standard three-layer model consistent with astrophysical observations of Jupiter. Our new Jupiter models predict an important impact of mixing effects of helium in hydrogen with respect to an altered compressibility and immiscibility. Subject headings: high-pressure equation of state, Jupiter, ab initio molecular dynamics simulations
منابع مشابه
Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation
Using density functional molecular dynamics simulations, we determine the equation of state for hydrogen-helium mixtures spanning density-temperature conditions typical of giant planet interiors, ∼ 0.2−9 g cm−3 and 1000−80 000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integratio...
متن کاملA Preliminary Jupiter Model
In anticipation of new observational results for Jupiter’s axial moment of inertia and gravitational zonal harmonic coefficients from the forthcoming Juno orbiter, we present a number of preliminary Jupiter interior models. We combine results from ab initio computer simulations of hydrogen-helium mixtures, including immiscibility calculations, with a new nonperturbative calculation of Jupiter’s...
متن کاملAb Initio Quantum Chemical Studies of 15N and 13C NMR Shielding Tensors in Serine and Complexes of Serine- nH2O: Investigation on Strength of the CαH…O Hydrogen bonding in the Amino Acid Residue.
In this paper, the hydrogen bonding (HB) effects on the NMR chemical shifts of selected atoms in serineand serine-nH2O complexes (from one to ten water molecules) have been investigated with quantummechanical calculations of the 15N and 13C tensors. Interaction with water molecules causes importantchanges in geometry and electronic structure of serine.For the compound studied, the most importan...
متن کاملAb Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)
The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...
متن کاملHydrogen Abstraction Reaction of Hydroxyl Radical with 1,1-Dibromoethane and 1,2-Dibromoethane Studied by Using Semi-Classical Transition State Theory
The hydrogen abstraction reaction by OH radical from CH2BrCH2Br (R1) and CH₃CHBr2 (R2) is investigated theoretically by semi-classical transition state theory. The stationary points for both reactions are located by using ωB97X-D and KMLYP density functional methods along with cc-pVTZ basis. Single-point energy calculations are performed at the QCISD(T) and CCSD(T) levels of theory with differe...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2008