Prediction of Henry's constants of xenon in cyclo-alkanes from molecular dynamics simulations

Using the molecular dynamics (MD) method, we demonstrate that intermolecular nuclear magnetic resonance (NMR) chemical shifts can be used to evaluate and develop intermolecular potentials for cross-interactions for use in solubility studies. The calculation of chemical shifts in MD is an order of magnitude more efficient than solubilities, which makes it an attractive tool for fine-tuning potential models. We examine the average Xe chemical shifts in cyclo-alkanes over a range of temperatures to develop a suitable potential model for the cross-interactions between Xe and a series of cyclo-alkanes. Our results clearly demonstrate that potential models that show better agreement with experiments for chemical shift, invariably lead to better agreement with experiment for Henry's constant and solubility of gases in solvents.     

Optical characterization of a nanoscale incommensurate pitch in a new liquid-crystal phase

As a remarkable orientationally ordered soft-condensed matter system, the smectic-C*(alpha) phase exhibits an incommensurate nanoscale helical pitch of more than four smectic layers. Recent theoretical advances predict the existence of a new phase showing a helical pitch of less than four smectic layers (<16 nm). By applying a novel optical technique to the study of freestanding films with increments in thickness of one smectic layer, we have measured the size of this pitch using 633 nm HeNe laser light. Our results confirm the existence of the newly predicted phase in one unique compound.     

Metal organic frameworks showing hydrocarbon adsorption properties commensurate with their pore structure

Commensurate adsorption occurs when the number of molecules adsorbed per unit cell relates to the symmetry of the framework and its topology. While rare in zeolite materials, commensurate adsorption has been observed in several MOF materials. In some MOF materials, several molecules having dimensions within a limited size range show this effect. This paper describes the commensurate adsorption properties of three MOF materials and also two MOFs showing unusual combined structure-composition adsorption features.     

Singular finite elements for the sudden-expansion and the die-swell problems

The singular finite element method is used to solve the sudden-expansion and the die-swell problems in order to improve the accuracy of the solution in the vicinity of the singularity and to speed up the convergence. The method requires minor modifications to standard finite element schemes, and even coarse meshes give more accurate results than refined ordinary finite element meshes. Improved normal stress results for the sudden-expansion problem have been obtained for various Reynolds numbers up to 100 using the singular elements constructed for the creeping flow problem. In addition, the normal stresses at the walls appear to be insensitive to the singularity powers used in the construction of the singular basis functions. The die-swell problem is solved using the singular elements constructed for the stick–slip problem. The singular elements accelerate the convergence of the free surface dramatically.     

Uncharged isocoumarin-based inhibitors of urokinase-type plasminogen activator

Background  

Urokinase-type plasminogen activator (uPA) plays a major role in extracellular proteolytic events associated with tumor cell growth, migration and angiogenesis. Consequently, uPA is an attractive target for the development of small molecule active site inhibitors. Most of the recent drug development programs aimed at nonpeptidic inhibitors targeted at uPA have focused on arginino mimetics containing amidine or guanidine functional groups attached to aromatic or heterocyclic scaffolds. There is a general problem of limited bioavailability of these charged inhibitors. In the present study, uPA inhibitors were designed on an isocoumarin scaffold containing uncharged substituents.     

Stress redistribution in notched specimens during fatigue cycling

Most materials exhibit a change in stress-strain relationship when subjected to fatigue stresses. In this work, the effect of this change on the stress distribution across the throat of notched-plate specimens of mild steel is examined. Using a set of strain gages, the strain distribution across the specimens was determined under dynamic conditions for various numbers of cycles. Tests of unnotched specimens were used to obtain the cyclic stress-strain properties for corresponding numbers of cycles, and from these data the stress distribution in the notched specimens was determined. Tests in which the strain amplitude at the notch root was held constant revealed a decreasing maximum stress with fatigue cycles. In another series of tests, in which the load amplitude was constant, the maximum stress amplitude was observed to decrease with number of fatigue cycles, despite an increasing strain amplitude. In both types of tests, the stress-concentration factor was observed to decrease with increasing number of fatigue cycles.     

Preparation of a Series of 5-Methyl-3-(substituted)-[1,2,4]triazines

Procedures for the synthesis of thirty-six 5-methyl-3-(substituted)-[1,2,4]triazines have been described. These compounds were evaluated for antagonism at metabotropic glutamate receptor subtype 5 (mGluR5). Two compounds, 5b and 3c, were determined to be low micromolar inhibitors of mGluR5.