Seasonal variation and activity size distribution of <Superscript>7</Superscript>Be in ambient air

The seasonal variation of the ⁷Be activities in air and the size distribution of the ⁷Be aerosols were studied by using a continuous air sampler and a five stage cascade impactor. The mean monthly activity level of ⁷Be at the Korea Atomic Energy Research Institute (KAERI) site varied from 0.5 to 4.8 Bq·m⁻³ and revealed a seasonal variation, in which the ⁷Be activity levels were high in winter and low in summer. The mass size distribution showed a bi-modal distribution with a higher peak around 0.49 μm and a smaller peak between 3 μm and 7.2 μm. The activity median aerodynamic diameter (AMAD) decreased with increasing ambient ⁷Be concentrations. The mean residence times by using a mean growth rate of 0.004 μm·h⁻¹ were estimated to be 2.5–6.4 days. The AMAD has an increasing tendency with higher relative humidity. It seemed that the high humidity condition facilitated the growth of the aerosol, resulting in increased deposition rates of the aerosols and the low ⁷Be content in the surface air. The AMAD of the ⁷Be aerosols increased with an increasing temperature, but the temperature dependency of AMAD should be explained with geological and meteorological conditions.     

Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study

Structural Chemistry - The adsorptions of CO and CO2 on pristine and transition metal-doped graphene nanoflakes (GNFs) were theoretically investigated using the density functional theory. Doping of...     

Theoretical investigation of the complexation,structural, and electronic properties of complexes between oseltamivir drug and cucurbit[n = 6–9]urils

Structural Chemistry - The structural geometries of cucurbit[n]uril CB[n]&nbsp;with n?=?6–9 and their complexes with oseltamivir (OST) drug were obtained using the density...     

Quantum chemical investigation on structures of pyrrolic amides functionalized (5,5) single-walled carbon nanotube and their binding with halide ions

The structures of mono- and di-podal pyrrolic amides functionalized (5,5) single-walled carbon nanotubes (SWCNTs) and their complexes with fluoride, chloride, and bromide ions were obtained using the two-layered ONIOM(MO:MO) and density functional theory (DFT) methods. The binding energies between halide ions and all the receptors and their charge transfers were obtained using DFT method. The computational results indicate that the pyrrolic amide functionalized on the SWCNT affects to the density of state and energy gap of SWCNT. All the free receptors, mono-, di-podal pyrrolic amides and the functionalized SWCNT forming the strongest complexes were found.     

Assessment of <Superscript>210</Superscript>Po in foodstuffs consumed in Korea

²¹⁰Po in the daily diet in Korea was analyzed and the ingestion dose from an intake of ²¹⁰Po was estimated by considering the dietary habit of a Korean person. The ²¹⁰Po concentrations of a leafy vegetable (0.36 Bq·kg⁻¹ for lettuce) in the terrestrial food were higher than those of grain, whereas Chinese cabbage had a lesser ²¹⁰Po concentration (0.019 Bq·kg⁻¹). The ²¹⁰Po concentration of the animal product was similar to those detected in the grain and vegetable. The ²¹⁰Po concentrations in the shell and crustaceous were high from 19.1 to 33.0 Bq·kg⁻¹, however, its value fell in the overall range of the reported values. The effective dose from ²¹⁰Po for an adult from the Korean population was about 269.4 μSv·y⁻¹. Nearly 80% of the ingestion dose from the intake of ²¹⁰Po was attributed to the consumption of seafood. It suggests that the marine food ingestion is a critical pathway for natural ²¹⁰Po to the Korean population.     

A pH optical and fluorescent sensor based on rhodamine modified on activated cellulose paper

A rhodamine‐based colorimetric and fluorescent pH chemosensor ( RhA ) was designed and synthesized via a coupling reaction between rhodamine ethylenediamine and succinic anhydride. RhA showed excellent pH response in aqueous solutions. In addition, common cations (Na⁺, K⁺, Ag⁺, Mg²⁺, Ca²⁺, Pb²⁺, Co²⁺, Ni²⁺, Cu²⁺, Zn²⁺, Cd²⁺, Hg²⁺, Al³⁺, Cr³⁺, Fe³⁺, Au³⁺, Pt²⁺, and Ru²⁺) did not interfere with the pH response. As it has the potential to be used as a portable pH sensor, RhA was immobilized on activated cellulose paper using N,N'‐dicyclohexylcarbodiimide (DCC) and N,N'‐dimethylpyridin‐4‐amine (DMAP) as the coupling reagent to obtain a composite pH sensor ( CP‐RhA ). CP‐RhA was characterized by ATR‐FTIR, UV–vis, and fluorescence spectroscopy, and by scanning electron microscopy (SEM). CP‐RhA showed a rapid response in the pH range 1–8 through color and fluorescence changes. DFT calculations showed a blue‐shifted spectrum in the protonated form compared to the neutral form. Moreover, the pH sensor paper could be reused by dipping in NaOH. Thus, our work demonstrates the potential of the rhodamine dye composite for visualizing pH changes in real systems.     

Rheology,morphology and tensile properties of thermotropic liquid crystalline polymer/polypropylene in‐situ composites

Blends of various grades of polypropylene (PP) with a thermotropic liquid crystalline polymer (TLCP), namely a copolymer of p‐benzoic acid and ethylene terephthalate (60/40 mole ratio) were prepared as extruded films. A thermoplastic elastomer styrene (ethylene‐butylene) styrene (SEBS) was used as a compatibilizer. Melt viscosities of all specimens were measured using a plate‐and‐plate rheometer with oscillating mode in the shear rate region of 1 ‐ 200 rad/s. Addition of SEBS compatibilizer resulted in an increase of the blend viscosity. Observation of the blend morphology revealed an improvement of TLCP dispersion. The TLCP fiber aspect ratio (length to diameter) in the extruded film also increased after addition of SEBS. As a result, the film modulus in extrusion direction was enhanced. The tensile strength of the film specimen was also increased due to an improvement of interfacial adhesion.     

Molecular structures of 8,8′-dithioureido-2,2′-binaphthalene derivatives and their anions recognition: an ONIOM investigation

The structures of 8,8′-bis(3-phenylthioureidomethyl)-2,2′-binaphthalene (1), 8,8′-bis(3-butylthioureidomethyl)-2,2′-binaphthalene (2) and their complexes with anionic guests such as carboxylate ions (acetate, oxalate, malonate, succinate, glutarate, adipate, pimelate, suberate, and azelate), inorganic oxygen-containing anions (nitrate, sulfate, bicarbonate, hydrogen phosphate, and dihydrogen phosphate), and halide ions (fluoride, chloride, and bromide) were obtained using the ONIOM approach. The binding abilities of receptors 1 and 2 to anionic species in terms of binding energy, thermodynamic properties, and selectivity coefficient were obtained at the ONIOM(B3LYP/6-31G(d):AM1) and BSSE-corrected B3LYP/6-31G(d)//ONIOM(B3LYP/6-31G(d):AM1) levels of theory. The multipoint hydrogen bonding between receptors (either the receptor 1 or 2) and anionic guests were found. The hydrogen phosphate is the most preferable ion to bind with either the receptor 1 or 2.     

Effect of melt viscosity of polypropylene on fibrillation of thermotropic liquid crystalline polymer in in situ composite film

 Various grades of polypropylene were melt blended with a thermotropic liquid crystalline polymer, a block copolymer of p-hydroxy benzoic acid and ethylene terephthalate (60/40 mole ratio). The blends were extruded as cast films at different values of draw ratio (slit width/film thickness). Fibrillation of TLCP dispersed phase with high fiber aspect ratio (length/width) was obtained with the matrix of low melt flow rate, i.e., high viscosity and with increasing film drawing. Melt viscosities of pure components and blends measured using capillary rheometer were found to decrease with increasing shear rate and temperature. Viscosity ratios (dispersed phase to matrix phase) of the systems being investigated at 255 °C at the shear rate ranged from 10² to 10⁴ s⁻¹, were found to lie between 0.04 and 0.15. The addition of a few percent of elastomeric compatibilizers; a tri-block copolymer SEBS, EPDM rubber and maleated-EPDM, was found to affect the melt viscosity of the blend and hence the morphology. Among these three compatibilizers, SEBS was found to provide the best fibrillation. Received: 10 January 2000/Accepted: 24 January 2000     

Molecular structures and electronic properties of helical thiophene carbon–sulfur oligomers, H2(C2S)nC2H2 (n?=?1–20)

Structure optimizations of the thiophene carbon–sulfur H₂(C₂S) _n C₂H₂ (n = 1–20) were carried out using density functional theory calculations at the B3LYP/6-31G(d) level. The B3LYP/6-31G(d) geometrical data for heptamer H₂(C₂S)₇C₂H₂ and undecamer H₂(C₂S)₁₁C₂H₂ are in good agreement with the X-ray crystallographic data for the helical (C₂S)_n β-heptathiophene and β-undecathiophene, respectively. Structural and electronic properties of helical oligothiophenes obtained at the B3LYP/6-311++G(d,p)//B3LYP/6-31G(d) level are reported. The strain energy formula of n oligothiophenes as a linear function of their molecular length was obtained.