Numerical solution of the three‐dimensional parabolic equation with an integral condition

Developement of numerical methods for obtaining approximate solutions to the three dimensional diffusion equation with an integral condition will be carried out. The numerical techniques discussed are based on the fully explicit (1,7) finite difference technique and the fully implicit (7,1) finite difference method and the (7,7) Crank‐Nicolson type finite difference formula. The new developed methods are tested on a problem. Truncation error analysis and numerical examples are used to illustrate the accuracy of the new algorithms. The results of numerical testing show that the numerical methods based on the finite difference techniques discussed in the present article produce good results. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 18: 193–202, 2002; DOI 10.1002/num.1040     

Metric and Complete Metric σ-Frames

A -frame is a lattice in which countable joins exist and binary meets distribute over countable joins. In this paper, the category MFrm, of metric -frames, is introduced, and it is shown to be equivalent to the category MLFrm _u, of metric Lindelöf frames.Finally, it is shown that the complete metric -frames are exactly the cozero parts of complete metric Lindelöf frames.     

Substituent effects in cooperativity of chalcogen bonds

In the present work, substituent effects on cooperativity of S···N chalcogen bonds are studied in XHS···NCHS···4-Z–Py (X = F, Cl; Z = H, F, OH, CH₃, NH₂, NO₂, and CN; and Py = pyridine) complexes using ab initio calculations. An increased attraction or a positive cooperativity is observed on introduction of a third molecule to the XHS···NCHS and NCHS···4-Z–Py binary systems. The shortening of each chalcogen bond distance in the ternary systems is dependent on the substituent Z and is increased in the order Z = NH₂ > OH > CH₃ > H > F > CN > NO₂. The electronic aspects of the complexes are analysed using molecular electrostatic potential, and the parameters derived from the atoms in molecules and natural bond orbital methodologies. According to interaction energy decomposition analysis, the electrostatic energies are important in the interaction energy of S···N bonds and may be regarded as being responsible for the stability of these complexes.     

The influence of hydrogen- and lithium-bonding on the cooperativity of chalcogen bonds: A comparative ab initio study

ABSTRACT

The aim of this study is to investigate the influence of a hydrogen- or lithium-bonding interaction on the cooperativity of chalcogen bonds in linear NCH···(OCX)_2–5 and NCLi···(OCX)_2-5 clusters (X?=?S, Se). The nature of interactions in the optimised structures is analysed by means of molecular electrostatic potential, quantum theory of atoms in molecules, natural bond orbital and electron density difference methods. According to our results, the formation of a lithium-bonding interaction in NCLi···(OCX)_2-5 clusters induces a large increase in the strength of X···O chalcogen bonds, and hence their cooperativity. This can be mainly rationalised in terms of the electrostatic nature of chalcogen bonds as well as the fundamental orbital interaction between the interacting OCX subunits. The results of this study provide a theoretical evidence for the tuning of chalcogen bonds cooperativity by a hydrogen- or lithium-bonding.     

Influence of Compatibilizer-Type and Processing Approach on the Dispersion of OMMT in High-Density Polyethylene Matrix

High-density polyethylene/organoclay nanocomposites were prepared via melt intercalation in an internal mixer using both a direct mixing and master batching method. Two types of maleic anhydride grafted polyethylene, high-density polyethylene grafted maleic anhydride, and linear low-density polyethylene grafted maleic anhydride, (HDPE-g-MA, LLDPE-g-MA) were used as compatibilizers to enhance the dispersibility of nanoclay in HDPE. Dispersion of organoclay in the nanocomposites was characterized by using X-ray diffraction (XRD), transmission electron microscopy (TEM), and rheological mechanical spectroscopy (RMS). Effects of clay content and degree of clay dispersion on the rheological and tensile properties were also investigated. Furthermore, the effect of order of mixing on the dispersion and distribution of the clay layers was studied. The obtained results showed that organoclay in the nanocomposites were dispersed homogeneously and exfoliated better when HDPE-g-MA and the direct mixing route were used. Although in the master batching method clay intercalated better, clay layers chiefly remain in compatibilizer rich areas. On the other hand, direct mixing was observed to lead to clay particles being dispersed in the HDPE matrix or at the interface of the matrix and compatibilizer and, consequently, better improvement in the tensile modulus was achieved. It was determined that the compatibilizer with the higher miscibility with the matrix was the key factor for achieving better exfoliation of clay sheets.     

Infrared Absorption Study of Some Cyclic Ureas,Cyclic Thioureas and Their N,N′-Dialkyl Derivatives

Abstract

In his communication on the detection limits for thermal emission spectroscopy of metallic species in flame media, Fassel (¹) attacks our previous statement that detection limits for Al, Be and Mo were available only for turbulent oxygen-supported hydrogen or acetylene flames. It should be borne in mind that he was referring to a preliminary communication (²) which naturally does not carry an extensive bibliography. It should also be noted that we were concerned, in context, with a comparison of the separated flame with conventional flames, not with highly unconventional flames such as those to which he refers. Whilst the point with which he takes issue was a very minor one, incorporated in our preliminary communication mainly as an “aside”, we firmly disagree with his observation. The flame he refers to (³) (⁴) is, in fact, a diluted oxy-acetylene flame which is supported by venting some air (and therefore nitrogen) to dilute the fuel-oxygen mixture. Fassel's communication (¹) erroneously refers to this as a 'premixed oxy-acetylene flame', whereas elsewhere (⁵) it is described more correctly as an oxygen-nitrogen-acetylene flame. The burner he long-pathlength carbonaceous flames (¹⁰). They also allow more sensitive molecular emission spectroscopy of sulphur in an air-hydrogen flame (¹¹), etc. We hope that this unfortunate correspondence will not distract attention from the main issue of our previous or previous preliminary communication on the separated nitrous oxide-acetylene flime.     

Study on the Interaction of the CpG Alternating DNA with CdTe Quantum Dots

A novel sensitive method for detection of DNA methylation was developed with thioglycollic acid (TGA)-capped CdTe quantum dots (QDs) as fluorescence probes. Recognition of methylated DNA sites would be useful strategy due to the important roles of methylation in disease occurrence and developmental processes. DNA methylation occurs most often at cytosine-guanine sites (CpG dinucleotides) of gene promoters. The QDs significantly interacted with hybridized unmethylated and methylated DNA. The interaction of CpG rich methylated and unmethylated DNA hybrid with quantum dots as an optical probe has been investigated by fluorescence spectroscopy and electrophoresis assay. The fluorescence intensity of QDs was highly dependent to unmethylated and methylated DNA. Specific site of CpG islands of Adenomatous polyposis coli (APC), a well-studied tumor suppressor gene, was used as the detection target. Under optimum conditions, upon the addition of unmethylated dsDNA, the fluorescence intensity increased in linear range from 1.0?×?10^??10 to 1.0?×?10^??6M with detection limit of 6.2?×?10^??11 M and on the other hand, the intensity of QDs showed no changes with addition of methylated dsDNA. We also demonstrated that the unmethylated and methylated DNA and QDs complexes showed different mobility in electrophoresis assay. This easy and reliable method could distinguish between methylated and unmethylated DNA sequences.     

Investigating the effect of operating parameters on the open circuit voltage of a passive DMFC

The variations of the open circuit voltages (OCVs) were studied in a passive air-breathing direct methanol fuel cell with an air-breathing cathode using Nafion 115 as the electrolyte membrane. The effects of some operating parameters such as cell temperature, cell orientation, and also methanol concentration on the OCV of fabricated fuel cell were investigated experimentally. The experimental results showed that the OCV values depend strongly on the cell orientation, cell temperature, and methanol concentration. The OCV values decrease with an increase in methanol concentration and cell temperature. Also, the OCV values in vertical orientation are lower than the OCV values in other orientations.     

Localization of elastic waves in heterogeneous media with off-diagonal disorder and long-range correlations

Using the Martin-Siggia-Rose method, we study propagation of acoustic waves in strongly heterogeneous media which are characterized by a broad distribution of the elastic constants. Gaussian-white distributed elastic constants, as well as those with long-range correlations with nondecaying power-law correlation functions, are considered. The study is motivated in part by a recent discovery that the elastic moduli of rock at large length scales may be characterized by long-range power-law correlation functions. Depending on the disorder, the renormalization group (RG) flows exhibit a transition to localized regime in any dimension. We have numerically checked the RG results using the transfer-matrix method and direct numerical simulations for one- and two-dimensional systems, respectively.