Stability and vibrational spectra of toroidal isomers of C 240

To study the thermodynamic and mechanical stability of toroidal isomers of C ₂₄₀, we use a semi-empirical tight-binding theory and calculate their electronic structure, cohesive energy and vibrational spectra within the harmonic approximation. From these, we deduce their free energy at temperatures up to 1500K. The results are also compared to the isomer with icosahedral symmetry. Finally, we discuss within this approach, their stability and abundance.     

High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties

We have performed a set of first-principles simulations to consider the possible phase transitions in molecular crystals of HCN under high pressure. Our calculations reveal several transition paths from the orthorhombic phase to tetragonal and then to triclinic phases. The transitions from the orthorhombic to the tetragonal phases are of the second order, whereas those from the tetragonal to the triclinic phases turn out to be of the first-order type and characterized by an abrupt decrease in volume. Our calculations show that, by adjustment of the temperature and pressure of the HCN molecular crystal, novel layered and polymeric crystals with insulating, semiconducting or metallic properties can be found. Based on our simulation results, two different crystal formation mechanisms are deduced. The stabilities of the predicted structures at ambient pressure are further assessed by performing phonon or MD simulations. In addition, the electron transport properties of the predicted polymers are obtained using the non-equilibrium Green's function technique combined with density functional theory. The results show that the polymers have metallic-like I-V characteristics.     

Prediction of the penetrated rust into the microcracks of concrete caused by reinforcement corrosion

Consider a steel-rust-concrete composite consisting of a circular cylindrical concrete cover and a coaxial uniformly corroding steel reinforcement. Prediction of the amount of rust penetrated into the microcracks of concrete cover from a set of data measured at the surface of the concrete is of particular interest. The steel is assumed to be linear isotropic and rust follows a power law stress–strain relation. For the concrete, anisotropic behavior and post-cracking softening model is employed. The formulations lead to a nonlinear boundary value problem which is solved analytically. A key parameter β, defined as the ratio of the volume of corrosion products inside the cracks to the volume of the cracks, is calculated. With some efforts, this parameter is also extracted from the available theoretical and experimental studies for the purpose of comparison. The effects of the mechanical properties of rust and concrete on β is addressed.     

Application of elastically supported single-walled carbon nanotubes for sensing arbitrarily attached nano-objects

The potential application of SWCNTs as mass nanosensors is examined for a wide range of boundary conditions. The SWCNT is modeled via nonlocal Rayleigh, Timoshenko, and higher-order beam theories. The added nano-objects are considered as rigid solids, which are attached to the SWCNT. The mass weight and rotary inertial effects of such nanoparticles are appropriately incorporated into the nonlocal equations of motion of each model. The discrete governing equation pertinent to each model is obtained using an effective meshless technique. The key factor in design of a mass nanosensor is to determine the amount of frequency shift due to the added nanoparticles. Through an inclusive parametric study, the roles of slenderness ratio of the SWCNT, small-scale parameter, mass weight, number of the attached nanoparticles, and the boundary conditions of the SWCNT on the frequency shift ratio of the first flexural vibration mode of the SWCNT as a mass sensor are also discussed.     

NMR‐Structural Investigations of a β3‐Dodecapeptide with Proteinogenic Side Chains in Methanol and in Aqueous Solutions

The structural properties of an all‐β³‐dodecapeptide with the sequence H‐β‐HLys(N^ε‐CO(CH₂)₃‐S Acm)‐β‐HPhe‐β‐HTyr‐β‐HLeu‐β‐HLys‐β‐HSer‐β‐HLys‐β‐HPhe‐β‐HSer‐β‐HVal‐β‐HLys‐β‐HAla‐OH ( 1 ) have been studied by two‐dimensional homonuclear ¹H‐NMR and by CD spectroscopy. In MeOH solution, high‐resolution NMR spectroscopy showed that the β‐dodecapeptide forms an (M)‐3₁₄‐helix, and the CD spectrum corresponds to the pattern expected for an (M)‐3₁₄‐helical secondary structure. In aqueous solution, however, the peptide adopts a predominantly extended conformation without regular secondary‐structure elements, which is in agreement with the absence of the characteristic trough near 215 nm in the CD spectrum. The NMR and CD measurements with solutions of 1 in MeOH containing 3M urea further indicated that the peptide retains the regular secondary structural elements under these conditions, whereas, after addition of 40% (v/v) H₂O to the MeOH solution, the large ¹H‐chemical‐shift dispersion indicative of a defined spatial peptide fold was lost. The β³‐dodecapeptide is – so far – the longest β‐peptide shown to adopt a regular (M)‐3₁₄‐helix conformation in an organic solvent. The observation that the structure of this long β³‐peptide is not maintained in aqueous solution indicates that the (M)‐3₁₄‐fold is primarily stabilized by short‐range interactions.     

Magneto-elasto-dynamic analysis of an elastically confined conducting nanowire due to an axial magnetic shock

Vibration of a conducting nanowire embedded in an elastic matrix due to an axial magnetic shock is of concern. Based on Maxwell?s and Cauchy?s equations, a model is proposed to study the problem in the context of nonlocal continuum theory. For solving the equations of motion of the nanowire, an analytical approach and a semi-analytical technique are proposed for low and high levels of small-scale parameter, respectively. The effects of small-scale parameter, stiffness of the surrounding matrix, and duration of the applied magnetic shock on the maximum dynamic elastic fields are examined.     

Community detection based on the “clumpiness” matrix in complex networks

The “clumpiness” matrix of a network is used to develop a method to identify its community structure. A “projection space” is constructed from the eigenvectors of the clumpiness matrix and a border line is defined using some kind of angular distance in this space. The community structure of the network is identified using this borderline and/or hierarchical clustering methods. The performance of our algorithm is tested on some computer-generated and real-world networks. The accuracy of the results is checked using normalized mutual information. The effect of community size heterogeneity on the accuracy of the method is also discussed.     

Magnetic iron oxide nanoparticles/K<Subscript>2</Subscript>S: a simple and scale-up method for the direct synthesis of symmetrical disulfides from aryl halides

A simple, one-pot, efficient and novel protocol has been developed for direct synthesis of symmetrical organic disulfides by domino reaction of aryl halides and K₂S in the presence of magnetic Fe₃O₄ nanoparticles as a readily available, highly efficient and recyclable catalyst. A variety of diaryl disulfides can be obtained in good-to-excellent yields up to 98%.