Solid-liquid critical behavior of water in nanopores

Nanoconfined liquid water can transform into low-dimensional ices whose crystalline structures are dissimilar to any bulk ices and whose melting point may significantly rise with reducing the pore size, as revealed by computer simulation and confirmed by experiment. One of the intriguing, and as yet unresolved, questions concerns the observation that the liquid water may transform into a low-dimensional ice either via a first-order phase change or without any discontinuity in thermodynamic and dynamic properties, which suggests the existence of solid−liquid critical points in this class of nanoconfined systems. Here we explore the phase behavior of a model of water in carbon nanotubes in the temperature−pressure−diameter space by molecular dynamics simulation and provide unambiguous evidence to support solid−liquid critical phenomena of nanoconfined water. Solid−liquid first-order phase boundaries are determined by tracing spontaneous phase separation at various temperatures. All of the boundaries eventually cease to exist at the critical points and there appear loci of response function maxima, or the Widom lines, extending to the supercritical region. The finite-size scaling analysis of the density distribution supports the presence of both first-order and continuous phase changes between solid and liquid. At around the Widom line, there are microscopic domains of two phases, and continuous solid−liquid phase changes occur in such a way that the domains of one phase grow and those of the other evanesce as the thermodynamic state departs from the Widom line

Representation theory of Neveu–Schwarz and Ramond algebras I: Verma modules

AbstractIn this article, we study the structure of Verma modules of N=1 super Virasoro algebras. As applications, we construct Bernstein-Gel'fand Gel'fand type resolutions. This article is the detailed and expanded version of Iohara and Koga (C. R. Acad. Sci. Paris Ser. I 328 (1999) 381)

Close-Packed Ices in Nanopores

Water molecules in any of the ice polymorphs organize themselves into a perfect four-coordinated hydrogen-bond network at the expense of dense packing. Even at high pressures, there seems to be no way to reconcile the ice rules with the close packing. Here, we report several close-packed ice phases in carbon nanotubes obtained from molecular dynamics simulations of two different water models. Typically they are in plastic states at high temperatures and are transformed into the hydrogen-ordered ice, keeping their close-packed structures at lower temperatures. The close-packed structures of water molecules in carbon nanotubes are identified with those of spheres in a cylinder. We present design principles of hydrogen-ordered, close-packed structures of ice in nanotubes, which suggest many possible dense ice forms with or without nonzero polarization. In fact, some of the simulated ices are found to exhibit ferroelectric ordering upon cooling

Towards Automated Management and Analysis of Heterogeneous Data Within Cannabinoids Domain

Cannabinoid research requires the cooperation of experts from various field biochemistry and chemistry to psychological and social sciences. The data that have to be managed and analysed are highly heterogeneous, especially because they are provided by a very diverse range of sources. A number of approaches focused on data collection and the corresponding analysis, restricting the scope to a sub-domain. Our goal is to elaborate a solution that would allow for automated management and analysis of heterogeneous data within the complete cannabinoids domain. The corresponding integration of diverse data sources would increase the quality and preciseness of the analysis. In this paper, we introduce the core ideas of the proposed framework as well as present the implemented prototype of a cannabinoids data platform.Comment: Preprint. Accepted to the 14th International Conference on Evaluation of Novel Approaches to Software Engineering (ENASE 2019). Final version published by SCITEPRES

Conspecific Distance-dependent Seedling Performance and Replacement of Conspecific- by Heterospecific Seedlings in Five Hardwood Species in a Temperate Forest

Poster Session

Low-energy excitations in a one-dimensional orthogonal dimer model with the Dzyaloshinski-Moriya interaction

Effects of the Dzyaloshinski-Moriya (DM) interaction on low-energy excitations in a one-dimensional orthogonal-dimer model are studied by using the perturbation expansions and the numerical diagonalization method. In the absence of the DM interaction, the triplet excitations show two flat spectra with three-fold degeneracy, which are labeled by magnetization $M=0,\pm{1}$. These spectra split into two branches with M=0 and with $M=\pm{1}$ by switching-on of the DM interaction and besides the curvature appears in the triplet excitations with $M=\pm 1$ more strongly than those of M=0.Comment: 4 pages, 2 figures, Proceeding for The 9th ISSP International Symposium (ISSP-9) on Quantum Condensed System (Nov. 2004

Mott insulating state in a quarter-filled two-orbital Hubbard chain with different bandwidths

We investigate the ground-state properties of the one-dimensional two-band Hubbard model with different bandwidths. The density-matrix renormalization group method is applied to calculate the averaged electron occupancies $n$ as a function of the chemical potential $\mu$. Both at quarter and half fillings, "charge plateaux" appear in the $n$-$\mu$ plot, where $d\mu/dn$ diverges and the Mott insulating states are realized. To see how the orbital polarization in the one-quarter charge plateau develops, we apply the second-order perturbation theory from the strong-coupling limit at quarter filling. The resultant Kugel-Khomskii spin-orbital model includes a $magnetic$ field coupled to orbital pseudo-spins. This field originates from the discrepancy between the two bandwidths and leads to a finite orbital pseudo-spin magnetization.Comment: 4 pages, 2 figures, Proceedings of LT2

Molecular dynamics simulations on interaction between dislocation and Y2O3 nanocluster in FE

For a new insight on the mechanical properties of oxide dispersion strengthened (ODS) steels from atomistic viewpoints, we have implemented molecular dynamics simulations on the interaction between Y2O3 nanocluster and dislocation in bcc Fe. There is so far no all-round interatomic potential function that can represent all the bonding state, i.e. metal, ion and covalent systems, so that we have adopted rough approximation. That is, each atom in Y2O3 is not discriminated but treated as “monatomic” pseudo-atom; and its motion is represented with the simple pairwise potential function as same as Johnson potential for Fe. The potential parameters are fitted to the energy change in the hcp infinite crystal, by using the ab-initio density functional theory(DFT) calculation for explicitly discriminated Y and O. We have set edge/screw dislocation in the centre of periodic slab cell, and approached it to the “YO” monatomic nano-cluster coherently precipitated in bcc-Fe matrix. The dislocation behavior is discussed by changing the size and periodic distance of the nano-cluster. Among the many useful results, we have obtained a conclusion that the edge dislocation is strongly trapped by YO sphere larger than the diameter of d =0 .9nm, while the screw dislocation shows various behavior, e.g. it cuts through the precipiate without remarkable resistance if the dislocation line tension is high, or it changes the slip plane leaving jogs at the position anterior to the precipiate with loose line tensio