The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation

Vapour-liquid equilibria (VLE) and the influence of an inert carrier gas on homogeneous vapour to liquid nucleation are investigated by molecular simulation for quaternary mixtures of carbon dioxide, nitrogen, oxygen, and argon. Canonical ensemble molecular dynamics simulation using the Yasuoka-Matsumoto method is applied to nucleation in supersaturated vapours that contain more carbon dioxide than in the saturated state at the dew line. Established molecular models are employed that are known to accurately reproduce the VLE of the pure fluids as well as their binary and ternary mixtures. On the basis of these models, also the quaternary VLE properties of the bulk fluid are determined with the Grand Equilibrium method. Simulation results for the carrier gas influence on the nucleation rate are compared with the classical nucleation theory (CNT) considering the "pressure effect" [Phys. Rev. Lett. 101: 125703 (2008)]. It is found that the presence of air as a carrier gas decreases the nucleation rate only slightly and, in particular, to a significantly lower extent than predicted by CNT. The nucleation rate of carbon dioxide is generally underestimated by CNT, leading to a deviation between one and two orders of magnitude for pure carbon dioxide in the vicinity of the spinodal line and up to three orders of magnitude in presence of air as a carrier gas. Furthermore, CNT predicts a temperature dependence of the nucleation rate in the spinodal limit, which cannot be confirmed by molecular simulation

Intertwining operator for AG2AG_2 Calogero-Moser-Sutherland system

We consider generalised Calogero-Moser-Sutherland quantum Hamiltonian $H$ associated with a configuration of vectors $AG_2$ on the plane which is a union of $A_2$ and $G_2$ root systems. The Hamiltonian $H$ depends on one parameter. We find an intertwining operator between $H$ and the Calogero-Moser-Sutherland Hamiltonian for the root system $G_2$. This gives a quantum integral for $H$ of order 6 in an explicit form thus establishing integrability of $H$.Comment: 24 page

A classification of smooth embeddings of 3-manifolds in 6-space

We work in the smooth category. If there are knotted embeddings S^n\to R^m, which often happens for 2m<3n+4, then no concrete complete description of embeddings of n-manifolds into R^m up to isotopy was known, except for disjoint unions of spheres. Let N be a closed connected orientable 3-manifold. Our main result is the following description of the set Emb^6(N) of embeddings N\to R^6 up to isotopy. The Whitney invariant W : Emb^6(N) \to H_1(N;Z) is surjective. For each u \in H_1(N;Z) the Kreck invariant \eta_u : W^{-1}u \to Z_{d(u)} is bijective, where d(u) is the divisibility of the projection of u to the free part of H_1(N;Z). The group Emb^6(S^3) is isomorphic to Z (Haefliger). This group acts on Emb^6(N) by embedded connected sum. It was proved that the orbit space of this action maps under W bijectively to H_1(N;Z) (by Vrabec and Haefliger's smoothing theory). The new part of our classification result is determination of the orbits of the action. E. g. for N=RP^3 the action is free, while for N=S^1\times S^2 we construct explicitly an embedding f : N \to R^6 such that for each knot l:S^3\to R^6 the embedding f#l is isotopic to f. Our proof uses new approaches involving the Kreck modified surgery theory or the Boechat-Haefliger formula for smoothing obstruction.Comment: 32 pages, a link to http://www.springerlink.com added, to appear in Math. Zei

Phase diversity restoration of sunspot images I. Relations between penumbral and photospheric features

We investigate the dynamics of and the relations between small-scale penumbral and photospheric features near the outer penumbral boundary: penumbral grains (PGs), dark penumbral fibrils, granules, and photospheric G-band bright points. The analysis is based on a 2 h time sequence of a sunspot close to disc center, taken simultaneously in the G-band and in the blue continuum at 450.7 nm. Observations were performed at the Swedish Vacuum Solar Telescope (La Palma) in July 1999. A total of 2564 images (46 arcsec x 75 arcsec) were corrected for telescope aberrations and turbulence perturbations by applying the inversion method of phase diversity. Our findings can by summarized as follows: (a) One third of the outward-moving PGs pass through the outer penumbral boundary and then either continue moving as small bright features or expand and develop into granules. (b) Former PGs and G-band bright points next to the spot reveal a different nature. The latter have not been identified as a continuation of PGs escaping from the penumbra. The G-band bright points are mostly born close to dark penumbral fibrils where the magnetic field is strong, whereas PGs stem from the less-magnetized penumbral component and evolve presumably to non-magnetic granules or small bright features.Comment: Accepted by A&A, 9 pages and 5 figure

Diffusion Coefficients of a Highly Nonideal Ternary Liquid Mixture: Cyclohexane–Toluene–Methanol

To better understand diffusion phenomena in highly nonideal ternary liquid mixtures, cyclohexane–toluene–methanol is studied by equilibrium molecular dynamics (EMD) simulation. Intradiffusion and Maxwell–Stefan (MS) diffusion coefficients, being strictly kinetic properties, are predicted by EMD over the entire composition range at ambient conditions. The thermodynamic contribution to the Fick diffusion coefficients is studied with an excess Gibbs energy model. Predictive results from the combination of these two approaches are in convincing agreement with experimental Fick diffusion coefficient data. Different aspects determining the composition dependence of diffusion coefficients, such as their behavior at the binary limits, hydrogen bonding, and stability criteria, are discussed. While the intradiffusion coefficients exhibit only a weak composition dependence, the MS diffusion coefficients are strongly affected by the nonideality of the present mixture. Fick diffusion coefficients reveal pronounced diffusive coupling effects and are mainly governed by the thermodynamic contribution, especially in the vicinity of the miscibility gap

Accurate simulation estimates of phase behaviour in ternary mixtures with prescribed composition

This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behaviour in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and overall composition. It is shown how to tune the relative chemical potentials of the individual components to target some requisite overall composition and how, in regions of phase coexistence, to extract accurate estimates for the compositions and phase fractions of individual coexisting phases. The method is illustrated by tracking a path through the composition space of a model ternary Lennard-Jones mixture.Comment: 6 pages, 3 figure

Modeling the Subsurface Structure of Sunspots

While sunspots are easily observed at the solar surface, determining their subsurface structure is not trivial. There are two main hypotheses for the subsurface structure of sunspots: the monolithic model and the cluster model. Local helioseismology is the only means by which we can investigate subphotospheric structure. However, as current linear inversion techniques do not yet allow helioseismology to probe the internal structure with sufficient confidence to distinguish between the monolith and cluster models, the development of physically realistic sunspot models are a priority for helioseismologists. This is because they are not only important indicators of the variety of physical effects that may influence helioseismic inferences in active regions, but they also enable detailed assessments of the validity of helioseismic interpretations through numerical forward modeling. In this paper, we provide a critical review of the existing sunspot models and an overview of numerical methods employed to model wave propagation through model sunspots. We then carry out an helioseismic analysis of the sunspot in Active Region 9787 and address the serious inconsistencies uncovered by \citeauthor{gizonetal2009}~(\citeyear{gizonetal2009,gizonetal2009a}). We find that this sunspot is most probably associated with a shallow, positive wave-speed perturbation (unlike the traditional two-layer model) and that travel-time measurements are consistent with a horizontal outflow in the surrounding moat.Comment: 73 pages, 19 figures, accepted by Solar Physic

Grand canonical steady-state simulation of nucleation

Grand canonical molecular dynamics (GCMD) is applied to the nucleation process in a metastable phase near the spinodal, where nucleation occurs almost instantaneously and is limited to a very short time interval. With a variant of Maxwell's demon, proposed by McDonald [Am. J. Phys. 31: 31 (1963)], all nuclei exceeding a specified size are removed. In such a steady-state simulation, the nucleation process is sampled over an arbitrary timespan and all properties of the metastable state, including the nucleation rate, can be obtained with an increased precision. As an example, a series of GCMD simulations with McDonald's demon is carried out for homogeneous vapor to liquid nucleation of the truncated-shifted Lennard-Jones (tsLJ) fluid, covering the entire relevant temperature range. The results are in agreement with direct non-equilibrium MD simulation in the canonical ensemble. It is confirmed for supersaturated vapors of the tsLJ fluid that the classical nucleation theory underpredicts the nucleation rate by two orders of magnitude

Crustal exhumation and depocenter migration from the Alpine orogenic margin towards the Pannonian extensional back-arc basin controlled by inheritance

The formation and deformation history of back-arc basins play a critical role in understanding the tectonics of plate interactions. Furthermore, opening of extensional back-arc basins during the overall convergence between Africa and Europe is a fundamental process in the overall tectonic evolution of the Mediterranean and adjacent areas. In this frame, Miocene tectonic evolution of the western Pannonian Basin of Central Europe and its connection to inherited Cretaceous structures of the Eastern Alpine nappes are presented. Revision of published and addition of new structural and thermochronological data, as well as seismic profiles from the western Pannonian Basin is complemented by high-resolution thermo-mechanical numerical modeling in order to propose a new physically consistent tectono-sedimentary model for the basin evolution. The onset of extension is dated as ~25–23 Ma, and higher rates are inferred between 19 and 15 Ma at the south-western part of the area (Pohorje, Kozjak Domes, Murska Sobota Ridge, and Mura-Zala Basin). Rift initiation involved the exhumation of the middle part of the Austroalpine nappe pile along low-angle detachment faults and mylonite zones. The Miocene low-angle shear zones could reactivate major Cretaceous thrust boundaries, the exhumation channel of ultra-high-pressure rocks of the Pohorje Dome, or Late Cretaceous extensional structures. Miocene extension was associated with granodiorite and dacite intrusions between 18.64 and 15 Ma. The Pohorje pluton intruded at variable depth from ~4 to 16–18 km and experienced ductile stretching, westward tilting, and asymmetric exhumation of its eastern side. Terrestrial early Miocene (Ottnangian to Karpatian, 19–17.25 Ma) syn-rift depositional environment in supradetachment basins evolved to near-shore and bathyal one by the middle Miocene (Badenian, 15.97–12.8 Ma). Deformation subsequently migrated eastwards to the western part of the Transdanubian Range (Keszthely Hills) and to newly formed grabens. In this formerly emerged terrestrial area active faulting started at 15–14.5 Ma and continued through the late Miocene almost continuously up to ~8 Ma but basically terminated in the Mura-Zala Basin by ~15 Ma (early Badenian). These observations suggest a ~200 km shift of active faulting, basin formation, and related syn-tectonic sedimentation from the SW (Pohorje and Mura-Zala Basin) toward the Pannonian Basin center. Building on the above described observational and modeling data makes the Pannonian Basin an ideal natural laboratory for understanding the coupling between deep Earth and surface processes.ISSN:0921-818