Absorption and transport properties of ultra-fine cellulose webs

Characterization of transport and absorption properties of nanofiber webs is a challenge, because in many cases the material is soft and cannot withstand the stresses exerted by the standard instruments. In this paper, we report on development of a new technique for materials characterization. We propose to conduct wicking and permeability experiments for full characterization of the nanowebs. As an example, we used electrospun cellulose acetate nanowebs. The wicking experiments showed very good reproducibility, demonstrating the square-root-of-time dependence of wetting front position vs time. The prefactor depends on a product of capillary pressure and materials permeability. We developed a technique to independently measure the permeability of small samples of nanowebs. Wicking and permeability data allow one to estimate the pore size; SEM micrographs confirmed the obtained estimates of pore radius. In general, the proposed method allows one to characterize the transport and absorption parameters of the nanofibrous materials for which the standard procedures are inapplicable.     

Computational thinking and constructionism: creating difference equations in spreadsheets

The invention of the computer has led to the establishment of a new research paradigm, computation, which has recently become more and more popular in scientific exploration. However, computation is not well represented in high school and university curricula in science and engineering, although it applies to a wide range of disciplines beyond computer science and software engineering. In light of the increasing need to provide students with computational education, this paper presents a novel way to develop computational thinking among students. The proposed approach is based on the implementation of Papert's theory of constructionism in electronic spreadsheets. In this approach, students build their knowledge while constructing the difference equation that describes a physical (or engineering) phenomenon, based on specific cases investigated in the spreadsheet. The method does not require the students to write code or perform complex calculations in the spreadsheet and makes it possible to teach advanced subjects at a relatively early stage. The method is demonstrated through contents taken from the secondary and tertiary curricula in mechanics and electromagnetism.     

Monitoring and Statistical Analysis of Formation of Organochlorine and Organobromine Compounds in Drinking Water of Different Water Intakes

The main drawback of drinking water chlorination involves the formation of quite hazardous disinfection by-products (DBPs), represented mainly by halogenated species. Based on the authors’ monitoring data since 2002, the prevalence of chlorine over bromine in the composition of volatile DBPs was shown for the drinking water in Ufa (Russia). However, the situation was completely reversed in the case of semi-volatile DBPs. The principal goal of the present study involved rationalization of the results of the long-term monitoring. Gas chromatography–mass spectrometry (GC-MS) was used for the qualitative and quantitative analysis of volatile DBPs. Identification of semi-volatile compounds was carried out with GC-MS, while gas chromatography with an atomic emission detector (GC-AED) was used for their quantification. A significant contribution of oxygen to the composition of semi-volatile compounds proves the decisive role of the dissolved organic matter oxidative destructive processes. Statistical analysis revealed notable linear correlations for trihalomethane and haloacetic acid formation vs. chlorine dose. On the contrary, halogenated semi-volatile products do not demonstrate any correlations with the water quality parameters or chlorine dose. Principal component analysis (PCA) placed them into separate groups. The results allow for proposing that formation of the organohalogenated species involved the fast penetration of bromine into the humic matter molecules and, further, their oxidative destruction by active chlorine.     

Quantum-chemical study of the interface formed by carboxylic species on TiO<Subscript>2</Subscript> nanoparticles. 1. Nanoparticle surface

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.This revised version was published online in August 2005 with a corrected issue number.     

Identification of pyrrolo-pyridine derivatives as novel class of antibacterials

Molecular Diversity - A series of 5-oxo-4H-pyrrolo[3,2-b]pyridine derivatives was identified as novel class of highly potent antibacterial agents during an extensive large-scale high-throughput...     

Photoelectron spectroscopy of isolated multiply negatively charged oligonucleotides

Ultraviolet photoelectron spectroscopy in an ion beam was used to investigate the electronic properties of isolated DNA oligonucleotides [dA(5)-4H](4-) and [dT(5)-4H](4-), carrying four excess negative charges. We find the fourth adiabatic electron affinity to be slightly negative for [dA(5)-4H](4-), while it is positive for [dT(5)-4H](4-). This implies a significant influence of the base composition on energetics, which is in turn relevant for analytic applications and also for charge transport properties.     

Effective stereoselective approach to substituted 1,4-dioxane-2,5-diones as prospective substrates for ring-opening polymerization

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The Subadditive Ergodic Theorem and generic stretching factors for free group automorphisms

Let F _k be a free group of rank k ≥ 2 with a fixed set of free generators. We associate to any homomorphism φ from F _k to a group G with a left-invariant semi-norm a generic stretching factor, λ(φ), which is a noncommutative generalization of the translation number. We concentrate on the situation where φ: F _k → Aut(X) corresponds to a free action of F _k on a simplicial tree X, in particular, where φ corresponds to the action of F _k on its Cayley graph via an automorphism of F _k . In this case we are able to obtain some detailed “arithmetic” information about the possible values of λ = λ(φ). We show that λ ≥ 1 and is a rational number with 2kλ ∈ ℤ[1/(2k − 1)] for every φ ∈ Aut(F _k ). We also prove that the set of all λ(φ), where φ varies over Aut(F _k ), has a gap between 1 and 1+(2k−3)/(2k ²−k), and the value 1 is attained only for “trivial” reasons. Furthermore, there is an algorithm which, when given φ, calculates λ(φ). The second and the third author were supported by the NSF grant DMS#0404991 and the NSA grant DMA#H98230-04-1-0115.