Flexible taper-shaped liquid crystal trimer exhibiting a modulated smectic phase

We prepared some taper-shaped liquid-crystalline trimers in which two phenylpyrimidine units and a 1,4-diphenyl-2,3-difluorobenzene unit are connected to 2,4-dihdroxy benzoic acid via flexible spacers. We then investigated their liquid-crystalline properties using polarised optical microscopy, differential scanning microscopy and X-ray diffraction. 6-[4–(5-Octylpyrimidin-2-yl)phenyloxy]hexyl 2-{7-{4-[4–(4-hexylphenyl)-2,3-difluorophenyl]phenyloxy}heptanoyloxy}-4-{6-[4–(5-octylpyrimidin-2-yl)phenyloxy]hexyloxy}benzoate (1) was found to exhibit a phase sequence of isotropic liquid – nematic – intercalated smectic A – intercalated anticlinic smectic C – modulated smectic C. The structure–property relation in the taper-shaped trimers reveals that the modulated phase is induced by competition between an intercalated structure stabilised by dipole–dipole interaction and a monolayer structure by packing entropy effects. Conformational change of compound 1 induced by intermolecular interactions plays an important role in the phase transition behaviour.     

Analysis of a meshless solver for high Reynolds number flow

In this paper, the extension of an upwind least‐square based meshless solver to high Reynolds number flow is explored, and the properties of the meshless solver are analyzed both theoretically and numerically. Existing works have verified the meshless solver mostly with inviscid flows and low Reynolds number flows, and in this work, we are interested in the behavior of the meshless solver for high Reynolds number flow, especially in the near‐wall region. With both theoretical and numerical analysis, the effects of two parameters on the meshless solver are identified. The first one is the misalignment effect caused by the significantly skewed supporting points, and it is found that the meshless solver still yields accurate prediction. It is a very interesting property and is opposite to the median‐dual control volume based vertex‐centered finite volume method, which is known to give degraded result with stretched triangular/tetrahedral cells in the near‐wall region. The second parameter is the curvature, and according to theoretical analysis, it is found in the region with both large aspect ratio and curvature, and the streamwise residual is less affected; however, the wall‐normal counterpart suffers from accuracy degradation. In this paper, an improved method that uses a meshless solver for the streamwise residual and finite difference for wall‐normal residual is developed. This method is proved to be less sensitive to the curvature and provides improved accuracy. This work presents an understanding of the meshless solver for high Reynolds number flow computation, and the analysis in this paper is verified with a series of numerical experiments. Copyright © 2012 John Wiley & Sons, Ltd.     

Solutions with time-dependent singular sets for the heat equation with absorption

We consider the heat equation with a superlinear absorption term ${?}_{t}u?\mathrm{\Delta }u=?u^p$ in ${\mathbb{R}}^n$ and study the existence of nonnegative solutions with an m-dimensional time-dependent singular set, where $n?m\ge 3$. We prove that if $1<p<(n?m)/(n?m?2)$, then there are two types of singular solutions. Moreover, we show the uniqueness of the solutions and specify the exact behavior of the solutions near the singular set.     

The119Sn Mössbauer effect in RMn6Sn6 compounds (R=Gd,Y)

The magnetic properties of intermetallic compounds RMn₆Sn₆ (T=Gd and Y) have been investigated by¹¹⁹Sn Mössbauer effect measurements. The differences of the hyperfine field on both the Sn₁ and Sn₃ sites were small between GdMn₆Sn₆ and YMn₆Sn₆, while the Mn sublattice orders ferromagnetically for R=Gd and antiferromagnetically for R=Y. This result indicated that Mn moments order antiferromagnetically in the intra-plane of the Kagomè net in YMn₆Sn₆.     

Adding visualization functions of DAVIS to Jasp: Mixing two Java-based statistical systems

Summary  Jasp is an experimental general purpose Java-based statistical system which adopts several new computing technologies. It has a function-based and object-oriented language, an advanced user interface, flexible extensibility and a server/client architecture with distributed computing abilities. DAVIS is, on the other hand, a stand-alone Java-based system, and is designed for providing advanced data visualization functions with easy operations by a GUI. In this paper, it is made possible to use tools of DAVIS from within Jasp, in order that the new integrated system can handle not only data filtering and statistical analysis but also data visualization. We develop a mechanism for extending the server/client system of Jasp to realize an efficient collaboration with DAVIS in the client-side. It is shown that the mechanism is straightforward and simple.     

Molecular design of potent inhibitor specific for cathepsin B based on the tertiary structure prediction.

To design a potent inhibitor specific for cathepsin B (rat liver), the tertiary structure was predicted based on the crystal structure of the papain complexed with (+)-(2S,3S)-3-(1-[N-(3-methylbutyl)amino]leucylcarbonyl)oxirane-2- carbolylic acid (E-64-c), a thiol protease inhibitor. Taking advantage of the structural characteristics of the predicted active site, seventeen inhibitors were chemically synthesized by molecular modeling, and one of them, N-(L-3-trans-propylcarbamoyloxirane-2-carbonyl)-L-isoleucyl-L-p rol ine (CA-074) was shown to be the first potent inhibitor specific for cathepsin B. The relationship between the structure and inhibitory activity is discussed based on the model structure of the cathepsin B-inhibitor complex.