Analysis of thermograms for the estimation of dimensions of cracks in building envelope

In situ determination of global air leakage of the building envelope is presently done with the fan depressurization test. During such test, infrared thermography could also be used to dimension unintentional small openings (cracks). In this study, thermography was used to measure in laboratory the surface temperature of single-layer walls subjected to air flow through surrogates of cracks. Two image-processing methods were developed and applied to a dataset of 36 thermograms recorded in laboratory. First, using the edge detection technique, the opening length and large width (more than 4 mm) can be graphically estimated with an error of less than 8%. Second, for smaller openings, correlations for two image-processing characteristics, peak height and missing attenuation, were established. These relationships result in estimation with a relative error of less than 4% of the widths of small cracks on thermograms. The development of correlations for the spectrum of conditions found on site could be a step towards in situ quantification of air leakage areas.     

Stochastic simulations based on mixed finite elements for solute transport in groundwater

An accurate mixed finite element method to solve both flow and transport is developed for stochastic simulations of transport in saturated aquifers characterized by random log-hydraulic conductivity fields. The main advantage of the mixed finite element is that it is local mass conservative. Unlike in stochastic finite element methods, this approach yields concentration fields and concentration moments for samples of the random field. In this way, it will be possible to analyze the behavior of different ensemble average observables of the transport process as well as the behavior of their fluctuations. Results of the stochastic simulations described here can be used to assess the reliability for real cases of the ensemble average quantities provided by stochastic modeling of transport in groundwater. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

2,2,3,3,11,11,12,12-Octamethyl-1,4,7,10,13-pentaoxacyclohexadecane: improved synthesis and crystal structure with NaSCN

An efficient synthesis of 2,2,3,3,11,11,12,12-octamethyl-1,4,7,10,13-pentaoxacyclohexadecane (1, OM16C5) is described, which affords over an order of magnitude improvement in yield over the previously reported method. The first X-ray crystal structure of 1, as a complex with NaSCN, is also reported.     

A Supramolecular Approach for Preparation of Size‐Controlled Nanoparticles

A supramolecular approach has been developed for the preparation of supramolecular nanoparticles (SNPs) with variable sizes (30–450 nm) from three different molecular building blocks using a cyclodextrin/adamantane recognition system. Positron emission tomography (PET) was employed to study the biodistribution and lymph node drainage of the SNPs in mice. The sizes of the SNPs affect their in vivo characteristics (see picture).

     

Computer‐Aided Design of a Sulfate‐Encapsulating Receptor

Custom built : A promising new approach towards more efficient self‐assembled cage receptors through computer‐aided design is demonstrated. The resulting M₄L₆ tetrahedral cage, internally functionalized with accurately positioned urea hydrogen‐bonding groups (see structure; yellow: predicted, blue: experimental, space‐filling: SO₄^2?), proved to be a remarkably strong sulfate receptor in water.

     

Enlargements of positive sets

In this paper we introduce the notion of enlargement of a positive set in SSD spaces. To a maximally positive set A we associate a family of enlargements E(A) and characterize the smallest and biggest element in this family with respect to the inclusion relation. We also emphasize the existence of a bijection between the subfamily of closed enlargements of E(A) and the family of so-called representative functions of A. We show that the extremal elements of the latter family are two functions recently introduced and studied by Stephen Simons. In this way we extend to SSD spaces some former results given for monotone and maximally monotone sets in Banach spaces.     

Concentration and saturation effects of tethered polymer chains on adsorbing surfaces

We consider end-grafted chains at an adsorbing surface under good solvent conditions using Monte Carlo simulations and scaling arguments. Grafting of chains allows us to fix the surface concentration and to study a wide range of surface concentrations from the undersaturated state of the surface up to the brushlike regime. The average extension of single chains in the direction parallel and perpendicular to the surface is analyzed using scaling arguments for the two-dimensional semidilute surface state according to Bouchaud and Daoud [J. Phys. (Paris) 48, 1991 (1987)]. We find good agreement with the scaling predictions for the scaling in the direction parallel to the surface and for surface concentrations much below the saturation concentration (dense packing of adsorption blobs). Increasing the grafting density we study the saturation effects and the oversaturation of the adsorption layer. In order to account for the effect of excluded volume on the adsorption free energy we introduce a new scaling variable related with the saturation concentration of the adsorption layer (saturation scaling). We show that the decrease of the single chain order parameter (the fraction of adsorbed monomers on the surface) with increasing concentration, being constant in the ideal semidilute surface state, is properly described by saturation scaling only. Furthermore, the simulation results for the chains' extension from higher surface concentrations up to the oversaturated state support the new scaling approach. The oversaturated state can be understood using a geometrical model which assumes a brushlike layer on top of a saturated adsorption layer. We provide evidence that adsorbed polymer layers are very sensitive to saturation effects, which start to influence the semidilute surface scaling even much below the saturation threshold.     

Anion separation by selective crystallization of metal-organic frameworks

A novel approach for the separation of anions from aqueous mixtures was demonstrated, which involves their selective crystallization with metal-organic frameworks (MOFs) containing urea functional groups. Self-assembly of Zn2+ with the N,N'-bis(m-pyridyl)urea (BPU) linker results in the formation of one-dimensional MOFs including various anions for charge balance, which interact to different extents with the zinc nodes and the urea hydrogen-bonding groups, depending on their coordinating abilities. Thus, Cl-, Br-, I-, and SO4(2-), in the presence of BPU and Zn2+, form MOFs from water, in which the anions coordinate the zinc and are hydrogen-bonded to the urea groups, whereas NO3- and ClO4- anions either do not form MOFs or form water-soluble discrete coordination complexes under the same conditions. X-ray diffraction, FTIR, and elemental analysis of the coordination polymers precipitated from aqueous mixtures containing equivalent amounts of these anions indicated total exclusion of the oxoanions and selective crystallization of the halides in the form of solid solutions with the general composition ZnCl(x)Br(y)I(z).BPU (x + y + z = 2), with an anti-Hofmeister selectivity. The concomitant inclusion of the halides in the same structural frameworks facilitates the rationalization of the observed selectivity on the basis of the diminishing interactions with the zinc and urea acidic centers in the MOFs when going from Cl- to I-, which correlates with decreasing anionic charge density in the same order. The overall crystal packing efficiency of the coordination frameworks, which ultimately determines their solubility, also plays an important role in the anion crystallization selectivity under thermodynamic equilibration.