Heterogeneous critical nucleation on a completely-wettable substrate

Heterogeneous nucleation of a new bulk phase on a flat substrate can be associated with the surface phase transition called wetting transition. When this bulk heterogeneous nucleation occurs on a completely-wettable flat substrate with a zero contact angle, the classical nucleation theory predicts that the free energy barrier of nucleation vanishes. In fact, there always exist a critical nucleus and a free energy barrier as the first-order pre-wetting transition will occur even when the contact angle is zero. Furthermore, the critical nucleus changes its character from the critical nucleus of surface phase transition below bulk coexistence (undersaturation) to the critical nucleus of bulk heterogeneous nucleation above the coexistence (oversaturation) when it crosses the coexistence. Recently, Sear [J.Chem.Phys {\bf 129}, 164510 (2008)] has shown by a direct numerical calculation of nucleation rate that the nucleus does not notice this change when it crosses the coexistence. In our work the morphology and the work of formation of critical nucleus on a completely-wettable substrate are re-examined across the coexistence using the interface-displacement model. Indeed, the morphology and the work of formation changes continuously at the coexistence. Our results support the prediction of Sear and will rekindle the interest on heterogeneous nucleation on a completely-wettable substrate.Comment: 11pages, 9 figures, Journal of Chemical Physics to be publishe

Scaling properties of critical bubble of homogeneous nucleation in stretched fluid of square-gradient density-functional model with triple-parabolic free energy

The square-gradient density-functional model with triple-parabolic free energy is used to study homogeneous bubble nucleation in a stretched liquid to check the scaling rule for the work of formation of the critical bubble as a function of scaled undersaturation $\Delta\mu/\Delta\mu_{\rm spin}$, the difference in chemical potential $\Delta\mu$ between the bulk undersaturated and saturated liquid divided by $\Delta\mu_{\rm spin}$ between the liquid spinodal and saturated liquid. In contrast to our study, a similar density-functional study for a Lennard-Jones liquid by Shen and Debenedetti [J. Chem. Phys. {\bf 114}, 4149 (2001)] found that not only the work of formation but other various quantities related to the critical bubble show the scaling rule, however, we found virtually no scaling relationships in our model near the coexistence. Although some quantities show almost perfect scaling relations near the spinodal, the work of formation divided by the value deduced from the classical nucleation theory shows no scaling in this model even though it correctly vanishes at the spinodal. Furthermore, the critical bubble does not show any anomaly near the spinodal as predicted many years ago. In particular, our model does not show diverging interfacial width at the spinodal, which is due to the fact that compressibility remains finite until the spinodal is reached in our parabolic models.Comment: 10 pages, 10 figures, Journal of Chemical Physics accepted for publicatio

Millimeter- and Submillimeter-Wave Observations of the OMC-2/3 Region; I. Dispersing and Rotating Core around an Intermediate-mass Protostar MMS 7

We report the results of H13CO+(1-0), CO(1-0), and 3.3 mm dust continuum observations toward one of the strongest mm-wave sources in OMC-3, MMS 7, with the Nobeyama Millimeter Array (NMA) and the Nobeyama 45 m telescope. With the NMA, we detected centrally-condensed 3.3 mm dust-continuum emission which coincides with the MIR source and the free-free jet. Our combined H13CO+ observations have revealed a disk-like envelope. The size and the mass of the disk-like envelope are 0.15 times 0.11 pc and 5.1 - 9.1 M_sun, respectively. The combined map also shows that the outer portion of the disk-like envelope has a fan-shaped structure which delineates the rim of the CO(1-0) outflow observed with the NMA. The position-velocity (P-V) diagrams in the H13CO+ (1-0) emission show that the velocity field in the disk-like envelope is composed of a dispersing gas motion and a possible rigid-like rotation. The mass dispersing rate is estimated to be (3.4 - 6.0) times 10^-5 M_sun/yr, which implies that MMS 7 has an ability to disperse ~10 M_sun during the protostellar evolutional time of a few times 10^5 yr. The specific angular momentum of the possible rotation in the disk-like envelope is nearly two orders of magnitude larger than that in low-mass cores. The turn-over point of the power law of the angular momentum distribution in the disk-like envelope (< 0.007 pc), which is likely to be related to the outer radius of the central mass accretion, is similar to the size of the 3.3 mm dust condensation. The intermediate-mass protostar MMS 7 is in the last stage of the main accretion phase and that the substantial portion of the outer gas has already been dispersed, while the mass accretion may still be on-going at the innermost region traced by the dusty condensation.Comment: 19 pages, 9 figures, ApJ accepted pape

New possibility of the ground state of quarter-filled one-dimensional strongly correlated electronic system interacting with localized spins

We study numerically the ground state properties of the one-dimensional quarter-filled strongly correlated electronic system interacting antiferromagnetically with localized $S=1/2$ spins. It is shown that the charge-ordered state is significantly stabilized by the introduction of relatively small coupling with the localized spins. When the coupling becomes large the spin and charge degrees of freedom behave quite independently and the ferromagnetism is realized. Moreover, the coexistence of ferromagnetism with charge order is seen under strong electronic interaction. Our results suggest that such charge order can be easily controlled by the magnetic field, which possibly give rise to the giant negative magnetoresistance, and its relation to phthalocyanine compounds is discussed.Comment: 5pages, 4figure

Quantum Melting of Charge Order due to Frustration in Two-Dimensional Quarter-Filled Systems

The effect of geometrical frustration in a two-dimensional 1/4-filled strongly correlated electron system is studied theoretically, motivated by layered organic molecular crystals. An extended Hubbard model on the square lattice is considered, with competing nearest neighbor Coulomb interaction, V, and that of next-nearest neighbor along one of the diagonals, V', which favor different charge ordered states. Based on exact diagonalization calculations, we find a metallic phase stabilized over a broad window at V' ~ V even for large Coulomb repulsion strengths as a result of frustrating the charge ordered states. Slightly modifying the lattice geometry relevant to the actual organic compounds does not alter the results, suggesting that this `quantum melting' of charge order is a robust feature of frustrated strongly correlated 1/4-filled systems.Comment: 5 pages, 4 figures, to be published in Phys. Rev.

Steady-state nucleation rate and flux of composite nucleus at saddle point

The steady-state nucleation rate and flux of composite nucleus at the saddle point is studied by extending the theory of binary nucleation. The Fokker-Planck equation that describes the nucleation flux is derived using the Master equation for the growth of the composite nucleus, which consists of the core of the final stable phase surrounded by a wetting layer of the intermediate metastable phase nucleated from a metastable parent phase recently evaluated by the author [J. Chem. Phys. {\bf 134}, 164508 (2011)]. The Fokker-Planck equation is similar to that used in the theory of binary nucleation, but the non-diagonal elements exist in the reaction rate matrix. First, the general solution for the steady-state nucleation rate and the direction of nucleation flux is derived. Next, this information is then used to study the nucleation of composite nucleus at the saddle point. The dependence of steady-state nucleation rate as well as the direction of nucleation flux on the reaction rate in addition to the free-energy surface is studied using a model free-energy surface. The direction of nucleation current deviates from the steepest-descent direction of the free-energy surface. The results show the importance of two reaction rate constants: one from the metastable environment to the intermediate metastable phase and the other from the metastable intermediate phase to the stable new phase. On the other hand, the gradient of the potential $\Phi$ or the Kramers crossover function (the commitment or splitting probability) is relatively insensitive to reaction rates or free-energy surface.Comment: 12 pages, 6 figures, to be published in Journal of Chemical Physic

Effects of Fermi surface and superconducting gap structure in the field-rotational experiments: A possible explanation of the cusp-like singularity in YNi2_2B2_2C

We have studied the field-orientational dependence of zero-energy density of states (FODOS) for a series of systems with different Fermi surface and superconducting gap structures. Instead of phenomenological Doppler-shift method, we use an approximate analytical solution of Eilenberger equation together with self-consistent determination of order parameter and a variational treatment of vortex lattice. First, we compare zero-energy density of states (ZEDOS) when a magnetic field is applied in the nodal direction ($\nu_{node}(0)$) and in the antinodal direction ($\nu_{anti}(0)$), by taking account of the field-angle dependence of order parameter. As a result, we found that there exists a crossover magnetic field $H^*$ so that $\nu_{anti}(0) > \nu_{node}(0)$ for $H \nu_{anti}(0)$ for $H > H^*$, consistent with our previous analyses. Next, we showed that $H^*$ and the shape of FODOS are determined by contribution from the small part of Fermi surface where Fermi velocity is parallel to field-rotational plane. In particular, we found that $H^*$ is lowered and FODOS has broader minima, when a superconducting gap has point nodes, in contrast to the result of the Doppler-shift method. We also studied the effects of in-plane anisotropy of Fermi surface. We found that in-plane anisotropy of quasi-two dimensional Fermi surface sometimes becomes larger than the effects of Doppler-shift and can destroy the Doppler-shift predominant region. In particular, this tendency is strong in a multi-band system where superconducting coherence lengths are isotropic. Finally, we addressed the problem of cusp-like singularity in YNi$_2$B$_2$C and present a possible explanation of this phenomenon.Comment: 13pages, 23figure

A novel design of an isochronous integration [iIntegration] framework for first/second order multidisciplinary transient systems

Of fundamental interest are multidisciplinary interactions encompassing: (1) first order systems such as those encountered in parabolic heat conduction, first order hyperbolic systems such as fluid flow, and so on, and (2) second order systems such as those encountered in hyperbolic heat conduction, hyperbolic second order systems such as elastodynamics and wave propagation, and so on. After space discretization using methods such as finite differences, finite volumes, finite elements, and the like, the consequent proper integration of the time continuous ordinary differential equations is extremely important. In particular, the physical quantities of interest may need to be mostly preserved and/or the equations should be optimally integrated so that there is minimal numerical dissipation, dispersion, algorithm overshoot, capture shocks without too much dissipation, solve stiff problems and enable the completion of the analysis, and so on. To-date, practical methods in most commercial and research software include the trapezoidal family (Euler forward/backward, Galerkin, and Crank Nicholson) for first order systems and the other counterpart trapezoidal family (Newmark family and variants with controllable numerical dissipation) for second order systems. For the respective first/second order systems, they are totally separate families of algorithms and are derived from altogether totally different numerical approximation techniques. Focusing on the class of the linear multistep (LMS) methods, algorithms by design was first utilized to develop GS4-2 framework for time integration of second order systems. We have also recently developed the GS4-1 framework for integrating first order systems. In contrast to all past efforts over the past 50 years or so, we present the formalism of a generalized unified framework, termed GS4 (generalized single step single solve), that unifies GS4-1 (first-order systems) and GS4-2 (second-order systems) frameworks for simultaneous use in both first and second order systems with optimal algorithms, numerical and order preserving attributes (in particular, second-order time accuracy) as well. The principal contribution emanating from such an integrated framework is the practicality and convenience of using the same computational framework and implementation when solving first and/or second order systems without having to resort to the individual framework. All that is needed is a single novel GS4-2 framework for either second- and/or first-order systems, and we show how to switch from one to the other for illustrative applications to thermo-mechanical problems influenced by first/second order systems, respectively