Electron transfer theory revisit: Quantum solvation effect

The effect of solvation on the electron transfer (ET) rate processes is investigated on the basis of the exact theory constructed in J. Phys. Chem. B Vol. 110, (2006); quant-ph/0604071. The nature of solvation is studied in a close relation with the mechanism of ET processes. The resulting Kramers' turnover and Marcus' inversion characteristics are analyzed accordingly. The classical picture of solvation is found to be invalid when the solvent longitudinal relaxation time is short compared with the inverse temperature.Comment: 5 pages, 3 figures. J. Theo. & Comput. Chem., accepte

Quantum molecular dynamics simulations of the thermophysical properties of shocked liquid ammonia for pressures up to 1.3 TPa

We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state, which agrees well with available experimental measurements up to 64 GPa. Our systematic study of the structural properties demonstrates that liquid ammonia undergoes a gradual phase transition along the Hugoniot. At about 4800 K, the system transforms into a metallic, complex mixture state consisting of $\textnormal{N}\textnormal{H}_{3}$, $\textnormal{N}_{2}$, $\textnormal{H}_{2}$, N, and H. Furthermore, we discuss the implications for the interiors of Uranus and Neptune.Comment: 16 pages, 8 figures. arXiv admin note: text overlap with arXiv:1012.488

Constraints on the Asymptotic Baryon Fractions of Galaxy Clusters at Large Radii

While X-ray measurements have so far revealed an increase in the volume-averaged baryon fractions $f_b(r)$ of galaxy clusters with cluster radii $r$, $f_b(r)$ should asymptotically reach a universal value $f_b(\infty)=f_b$, provided that clusters are representative of the Universe. In the framework of hydrostatic equilibrium for intracluster gas, we have derived the necessary conditions for $f_b(\infty)=f_b$: The X-ray surface brightness profile described by the $\beta$ model and the temperature profile approximated by the polytropic model should satisfy $\gamma\approx2(1-1/3\beta)$ and $\gamma\approx1+1/3\beta$ for $\beta1$, respectively, which sets a stringent limit to the polytropic index: $\gamma<4/3$. In particular, a mildly increasing temperature with radius is required if the observationally fitted $\beta$ parameter is in the range $1/3<\beta<2/3$. It is likely that a reliable determination of the universal baryon fraction can be achieved in the small $\beta$ clusters because the disagreement between the exact and asymptotic baryon fractions for clusters with $\beta>2/3$ breaks down at rather large radii (\ga30r_c) where hydrostatic equilibrium has probably become inapplicable. We further explore how to obtain the asymptotic value $f_b(\infty)$ of baryon fraction from the X-ray measurement made primarily over the finite central region of a cluster. We demonstrate our method using a sample of 19 strong lensing clusters, which enables us to place a useful constraint on $f_b(\infty)$: $0.094\pm0.035 \leq f_b(\infty) \leq 0.41\pm0.18$. An optimal estimate of $f_b(\infty)$ based on three cooling flow clusters with $\beta = 0.142\pm0.007$ or $\Omega_M = 0.35\pm0.09$.Comment: 6 pages + 4 figures; accepted for publication in MNRA