Algebraic-matrix calculation of vibrational levels of triatomic molecules

We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which can be based on entirely {\it ab initio} data, is parameterized as a product Morse-cosine expansion, expressed in bond-angle internal coordinates, and includes explicit interactions among the local modes. We describe the stretching degrees of freedom in the framework of a Morse-type expansion on a suitable algebraic basis, which provides exact analytical expressions for the elements of a sparse Hamiltonian matrix. Likewise, we use a cosine power expansion on a spherical harmonics basis for the bending degree of freedom. The resulting matrix representation in the product space is very sparse and vibrational levels and eigenfunctions can be obtained by efficient diagonalization techniques. We apply this method to carbonyl sulfide OCS, hydrogen cyanide HCN, water H$_2$O, and nitrogen dioxide NO$_2$. When we base our calculations on high-quality PESs tuned to the experimental data, the computed spectra are in very good agreement with the observed band origins.Comment: 11 pages, 2 figures, containg additional supporting information in epaps.ps (results in tables, which are useful but not too important for the paper

Life cycle assessment of biogas production in small-scale household digesters in Vietnam

Small-scale household digesters have been promoted across Asia as a sustainable way of handling manure. The major advantages are that they produce biogas and reduce odor. However their disadvantages include the low recycling of nutrients, because digestate is dilute and therefore difficult to transport, and the loss of biogas as a result of cracks and the intentional release of excess biogas. In this study, life cycle assessment (LCA) methodology was used to assess the environmental impacts associated with biogas digesters in Vietnam. Handling 1,000 kg of liquid manure and 100 kg of solid manure in a system with a biogas digester reduced the impact potential from 4.4 kg carbon dioxide (CO2) equivalents to 3.2 kg CO2 equivalents compared with traditional manure management. However, this advantage could easily be compromised if digester construction is considered in the LCA or in situations where there is an excess of biogas which is intentionally released. A sensitivity analysis showed that biogas digesters could be a means of reducing global warming if methane emissions can be kept low. In terms of eutrophication, farms with biogas digesters had 3 to 4 times greater impacts. In order to make biogas digesters sustainable, methods for recycling digestates are urgently required

Turing Instability in a Boundary-fed System

The formation of localized structures in the chlorine dioxide-idodine-malonic acid (CDIMA) reaction-diffusion system is investigated numerically using a realistic model of this system. We analyze the one-dimensional patterns formed along the gradients imposed by boundary feeds, and study their linear stability to symmetry-breaking perturbations (Turing instability) in the plane transverse to these gradients. We establish that an often-invoked simple local linear analysis which neglects longitudinal diffusion is inappropriate for predicting the linear stability of these patterns. Using a fully nonuniform analysis, we investigate the structure of the patterns formed along the gradients and their stability to transverse Turing pattern formation as a function of the values of two control parameters: the malonic acid feed concentration and the size of the reactor in the dimension along the gradients. The results from this investigation are compared with existing experiments.Comment: 41 pages, 18 figures, to be published in Physical Review

Passive phloem loading and long-distance transport in a synthetic tree-on-a-chip

Vascular plants rely on differences of osmotic pressure to export sugars from regions of synthesis (mature leaves) to sugar sinks (roots, fruits). In this process, known as M\"unch pressure flow, the loading of sugars from photosynthetic cells to the export conduit (the phloem) is crucial, as it sets the pressure head necessary to power long-distance transport. Whereas most herbaceous plants use active mechanisms to increase phloem concentration above that of the photosynthetic cells, in most tree species, for which transport distances are largest, loading seems to occur via passive symplastic diffusion from the mesophyll to the phloem. Here, we use a synthetic microfluidic model of a passive loader to explore the nonlinear dynamics that arise during export and determine the ability of passive loading to drive long-distance transport. We first demonstrate that in our device, phloem concentration is set by the balance between the resistances to diffusive loading from the source and convective export through the phloem. Convection-limited export corresponds to classical models of M\"unch transport, where phloem concentration is close to that of the source; in contrast, diffusion-limited export leads to small phloem concentrations and weak scaling of flow rates with the hydraulic resistance. We then show that the effective regime of convection-limited export is predominant in plants with large transport resistances and low xylem pressures. Moreover, hydrostatic pressures developed in our synthetic passive loader can reach botanically relevant values as high as 10 bars. We conclude that passive loading is sufficient to drive long-distance transport in large plants, and that trees are well suited to take full advantage of passive phloem loading strategies

The effect of monomer evaporation on a simple model of submonolayer growth

We present a model for thin film growth by particle deposition that takes into account the possible evaporation of the particles deposited on the surface. Our model focuses on the formation of two-dimensional structures. We find that the presence of evaporation can dramatically affect the growth kinetics of the film, and can give rise to regimes characterized by different ``growth'' exponents and island size distributions. Our results are obtained by extensive computer simulations as well as through a simple scaling approach and the analysis of rate equations describing the system. We carefully discuss the relationship of our model with previous studies by Venables and Stoyanov of the same physical situation, and we show that our analysis is more general.Comment: 41 pages including figures, Revtex, to be published in Physical Review

Reorientation transition of ultrathin ferromagnetic films

We demonstrate that the reorientation transition from out-of-plane to in-plane magnetization with decreasing temperature as observed experimentally in Ni-films on Cu(001) can be explained on a microscopic basis. Using a combination of mean field theory and perturbation theory, we derive an analytic expression for the temperature dependent anisotropy. The reduced magnetization in the film surface at finite temperatures plays a crucial role for this transition as with increasing temperature the influence of the uniaxial anisotropies is reduced at the surface and is enhanced inside the film.Comment: 4 pages(RevTeX), 3 figures (EPS

Impact of germline DNA repair gene variants on prognosis and treatment of men with advanced prostate cancer.

The clinical importance of germline variants in DNA repair genes (DRGs) is becoming increasingly recognized, but their impact on advanced prostate cancer prognosis remains unclear. A cohort of 221 newly diagnosed metastatic castration-resistant prostate cancer (mCRPC) patients were screened for pathogenic germline variants in 114 DRGs. The primary endpoint was progression-free survival (PFS) on first-line androgen signaling inhibitor (ARSI) treatment for mCRPC. Secondary endpoints were time to mCRPC progression on initial androgen deprivation therapy (ADT) and overall survival (OS). Twenty-seven patients (12.2%) carried a germline DRG variant. DRG carrier status was independently associated with shorter PFS on first-line ARSI [HR 1.72 (1.06-2.81), P = 0.029]. At initiation of ADT, DRG carrier status was independently associated with shorter progression time to mCRPC [HR 1.56, (1.02-2.39), P = 0.04] and shorter OS [HR 1.99, (1.12-3.52), P = 0.02]. Investigating the contributions of individual germline DRG variants on PFS and OS revealed CHEK2 variants to have little effect. Furthermore, prior taxane treatment was associated with worse PFS on first-line ARSI for DRG carriers excluding CHEK2 (P = 0.0001), but not for noncarriers. In conclusion, germline DRG carrier status holds independent prognostic value for predicting advanced prostate cancer patient outcomes and may potentially inform on optimal treatment sequencing already at the hormone-sensitive stage

Nuclear halo and its scaling laws

We have proposed a procedure to extract the probability for valence particle being out of the binding potential from the measured nuclear asymptotic normalization coefficients. With this procedure, available data regarding the nuclear halo candidates are systematically analyzed and a number of halo nuclei are confirmed. Based on these results we have got a much relaxed condition for nuclear halo occurrence. Furthermore, we have presented the scaling laws for the dimensionless quantity $/R^{2}$ of nuclear halo in terms of the analytical expressions of the expectation value for the operator $r^{2}$ in a finite square-well potential.Comment: 14 pages, 3 figure

Critical load and congestion instabilities in scale-free networks

We study the tolerance to congestion failures in communication networks with scale-free topology. The traffic load carried by each damaged element in the network must be partly or totally redistributed among the remaining elements. Overloaded elements might fail on their turn, triggering the occurrence of failure cascades able to isolate large parts of the network. We find a critical traffic load above which the probability of massive traffic congestions destroying the network communication capabilities is finite.Comment: 4 pages, 3 figure