Synthesis and stability of 2,4,6-trinitrobenzylamine

2,4,6-Trinitrobenzylamine was synthesized via 2,4,6-trinitrophenylacetic acid and 2,4,6-trinitrobenzyl isocyanate. The title compound decomposes at room temperature but forms a stable hydrochloride and acetyl derivative.     

Plumbocenes with sec- und tert-Alkyl Substituents

[(C₅H₂tBu₃-1,2,4)₂Pb] ( 1 ), [(C₅HiPr₄)₂Pb] ( 2 ), and [(C₅iPr₅)₂Pb] ( 3 ) have been obtained from PbCl₂ and Li(C₅H₂tBu₃-1,2,4), Na(C₅HiPr₄) and Na(C₅iPr₅), respectively. 3 exists as a 1 : 1 mixture of meso- 3 and rac- 3 which interconvert at elevated temperature via one-at-a-time rotation of isopropyl groups with ΔG^# = 73.0 ± 1.5/73.7 ± 1.5 kJ/mol at 348 K. 3 is slightly bent in the solid state with an angle of 170(1)° between the ring normals.     

On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture

The effect of treating explicitly the coulombic and polarization interactions is investigated through the calculation of the coexistence curve of the pentane-H₂S binary mixture. In this work, potential models have been developed for hydrogen sulphide and pentane, which include electrostatic sites—estimated from ab initio calculations—and polarizable sites—estimated from experimental data—in addition to Lennard-Jones sites. Compared to existing models, these new models have the same number of fitting parameters to experimental thermodynamic data. They are shown to correctly describe the coexistence curve of the pure compounds. When applied to the case of mixtures, together with Lorentz-Berthelot combining rules, they allow one to obtain a more accurate prediction of the coexisting compositions of the mixture. Furthermore, it is shown that the interaction energy in this kind of mixture cannot be properly described by using effective potential models usually considered for pure compounds.     

Rotational viscosity of uniaxial molecules

Non-equilibrium molecular dynamics (NEMD) are used to calculate the vortex or rotational viscosity of fluids composed of uniaxial molecules. It is shown that the NEMD homogeneous spin flow algorithm proposed by Edberg, R., Evans, D. J., and Moriss, G. P., 1987, Molec. Phys., 62, 1357 considerably underestimates the vortex viscosity. A modified version of this algorithm is proposed and applied to liquid chlorine and nitrogen. The results are in good agreement with previous work using equilibrium or other NEMD methods, and also show that at high spin rates the vortex viscosity decreases with increase in magnitude of the external torque used to drive the spin flow.     

Meso- und Rac-Decaisopropylstannocen: Stereoisomerie bedingt durch parallele Anordnung zweier Pentaisopropylcyclopentadienyl-Liganden in Schaufelrad-Konformation

Meso- and Rac-Decaisopropylstannocene: Stereoisomerism Caused by Parallel Arrangement of Two Pentaisopropylcyclopentadienyl Ligands in Paddlewheel Conformation Decaisopropylstannocene 1 is the first Decaisopropylmetallocene, where X-ray diffraction data could be successfully refined and the third example of a group 14 Metallocene with a symmetric sandwich structure. Due to the directionality of the isopropyl substituents 1 occurs as a mixture of diastereomers in the crystalline state as well as in solution. The stereoisomers exhibit the expected signals in solution (¹H and ¹³C NMR) and in the crystal (CPMAS ¹¹⁹Sn NMR).     

THE HADAMARD INEQUALITY FOR CONVEX FUNCTION VIA FRACTIONAL INTEGRALS

In this paper, we establish several inequalities for some differantiable mappings that are connected with the Riemann-Liouville fractional integrals. The analysis used in the proofs is fairly elementar...     

A mixed variational formulation for a class of contact problems in viscoelasticity

We consider a deformable body in frictionless unilateral contact with a moving rigid obstacle. The material is described by a viscoelastic law with short memory, and the contact is modeled by a Signorini condition with a time-dependent gap. The existence and uniqueness results for a weak formulation based on a Lagrange multipliers approach are provided. Furthermore, we discuss an efficient algorithm approximating the weak solution for the more general case of a two-body contact problem including friction. In order to illustrate the theory we present two numerical examples in 3D.