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

Freeze-in Dirac neutrinogenesis: thermal leptonic CP asymmetry

We present a freeze-in realization of the Dirac neutrinogenesis in which the decaying particle that generates the lepton-number asymmetry is in thermal equilibrium. As the right-handed Dirac neutrinos are produced non-thermally, the lepton-number asymmetry is accumulated and partially converted to the baryon-number asymmetry via the rapid sphaleron transitions. The necessary CP-violating condition can be fulfilled by a purely thermal kinetic phase from the wavefunction correction in the lepton-doublet sector, which has been neglected in most leptogenesis-based setup. Furthermore, this condition necessitates a preferred flavor basis in which both the charged-lepton and neutrino Yukawa matrices are non-diagonal. To protect such a proper Yukawa structure from the basis transformations in flavor space prior to the electroweak gauge symmetry breaking, we can resort to a plethora of model buildings aimed at deciphering the non-trivial Yukawa structures. Interestingly, based on the well-known tri-bimaximal mixing with a minimal correction from the charged-lepton or neutrino sector, we find that a simultaneous explanation of the baryon-number asymmetry in the Universe and the low-energy neutrino oscillation observables can be attributed to the mixing angle and the CP-violating phase introduced in the minimal correction.Comment: 28 pages and 7 figures; more discussions and one figure added, final version published in the journa

(E)-2-[2-(Penta­fluoro­phen­yl)ethen­yl]-8-quinolyl acetate

The title compound, C19H10F5NO2, was synthesized by the 1:1 condensation of 2-methyl-8-hydroxy­quinaldine with penta­fluoro­benzaldehyde. It crystallizes with two almost identical mol­ecules in the asymmetric unit. The penta­fluoro­benzene ring is essentially coplanar with the quinoline ring, forming dihedral angles of 2.49 (17) and 8.72 (16)° in the two mol­ecules

Kinetics and thermodynamics of electron transfer in Debye solvents: An analytical and nonperturbative reduced density matrix theory

A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates the celebrated Marcus' inversion and Kramers' turnover behaviors, the present theory also predicts for reaction thermodynamics, such as equilibrium Gibbs free-energy and entropy, some interesting solvent-dependent features that are calling for experimental verification. Moreover, a continued fraction Green's function formalism is also constructed, which can be used together with Dyson equation technique, for efficient evaluation of nonperturbative reduced density matrix dynamics.Comment: 8 pages, 5 figures. J. Phys. Chem. B, accepte

Two variants on T2DM susceptible gene HHEX are associated with CRC risk in a Chinese population

Increasing amounts of evidence has demonstrated that T2DM (Type 2 Diabetes Mellitus) patients have increased susceptibility to CRC (colorectal cancer). As HHEX is a recognized susceptibility gene in T2DM, this work was focused on two SNPs in HHEX, rs1111875 and rs7923837, to study their association with CRC. T2DM patients without CRC (T2DM-only, n=300), T2DM with CRC (T2DM/CRC, n=135), cancer-free controls (Control, n=570), and CRC without T2DM (CRC-only, n=642) cases were enrolled. DNA samples were extracted from the peripheral blood leukocytes of the patients and sequenced by direct sequencing. The χ(2) test was used to compare categorical data. We found that in T2DM patients, rs1111875 but not the rs7923837 in HHEX gene was associated with the occurrence of CRC (p= 0.006). for rs1111875, TC/CC patients had an increased risk of CRC (p=0.019, OR=1.592, 95%CI=1.046-2.423). Moreover, our results also indicated that the two variants of HEEX gene could be risk factors for CRC in general population, independent on T2DM (p< 0.001 for rs1111875, p=0.001 for rs7923837). For rs1111875, increased risk of CRC was observed in TC or TC/CC than CC individuals (p<0.001, OR= 1.780, 95%CI= 1.385-2.287; p<0.001, OR= 1.695, 95%CI= 1.335-2.152). For rs7923837, increased CRC risk was observed in AG, GG, and AG/GG than AA individuals (p< 0.001, OR= 1.520, 95%CI= 1.200-1.924; p=0.036, OR= 1.739, 95%CI= 0.989-3.058; p< 0.001, OR= 1.540, 95%CI= 1.225-1.936). This finding highlights the potentially functional alteration with HHEX rs1111875 and rs7923837 polymorphisms may increase CRC susceptibility. Risk effects and the functional impact of these polymorphisms need further validation