New families of hypohamiltonian graphs

We construct three new infinite families of hypohamiltonian graphs having respectively 3k+1 vertices (k?3), 3k vertices (k?5) and 5k vertices (k?4); in particular, we exhibit a hypohamiltonian graph of order 19 and a cubic hypohamiltonian graph of order 20, the existence of which was still in doubt. Using these families, we get a lower bound for the number of non-isomorphic hypohamiltonian graphs of order 3k and 5k. We also give an example of an infinite graph G having no two-way infinite hamiltonian path, but in which every vertex-deleted subgraph G - x has such a path.     

Investigation of droplet deposition from a turbulent gas stream

Turbulent deposition of particles from two-phase flow onto the smooth wall of a tube has been studied theoretically and experimentally. A model is proposed for the deposition motion of large particles based on turbulent diffusion in the core followed by a free flight towards the wall. The theory shows that within the Stokes regime, the dimensionless deposition velocity $\text{k-}{}_{\mathrm{<mtext>d</mtext>}}\text{/}\text{u}$* depends on Re and $\text{τ}{}^{\mathrm{+}}$ only, where u* is the friction velocity, Re is the tube Reynolds number and $\text{τ}{}^{\mathrm{+}}$ is the dimensionless particle relaxation time. Deposition data are obtained for air-water droplet flow through a 12.7-mm i.d. acrylic tubing at $\text{Re}\text{= 52,500}$ and 94,600. The proposed theory satisfactorily describes the existing deposition data as well as present measurements, covering a wide range of Re and $\text{τ}{}^{\mathrm{+}}$.     

Effet du dimethyl-sulfoxyde sur les differentes etapes de l'hydrolyse alcaline d'acetanilides a groupe acyle active par des substituants electro-attracteurs

DMSO affects the alkaline hydrolysis of acyl-activated anilides through a rate decrease of direct decomposition of the tetrahedral intermediate, a rate increase or decrease, according to basicity of the leaving group, of hydroxide catalysed decomposition of the tetrahedral intermediate, and a preferential orientation toward this step.     

ℤ2-Codimensions of the Grassmann Algebra

Let E be the infinite-dimensional Grassmann algebra over a field F of characteristic zero, and consider L the F-vector space spanned by all generators of E. Let ? _l be any fixed automorphism of E of order 2 such that L is an homogeneous subspace.

Our goal is to finish the computation of the sequences of ? _l -codimensions, by finding its exact value for the unique open case, that is, when the subspace of L corresponding to the eigenvalue 1 is finite-dimensional. As a consequence we get the ?-codimensions for a large amount of arbitrary automorphisms ? of E of order 2.     

Radiative quantum efficiency of CdSe/ZnS core-shell colloidal solutions: Size-dependence

Thermo-optical parameters of CdSe/ZnS core-shell nanoparticles suspended in toluene were measured using a thermal lens (TL) technique. TL transient measurements were performed using the mode-mismatched dual-beam (excitation and probe) configuration. A He-Ne laser at λ_p = 632.8 nm was used as the probe beam and an Ar⁺ laser (at λ_e = 514.5 nm) was used as the excitation beam for studies as a function of both core size and concentration of CdSe/ZnS nanocrystals. The fraction thermal load (φ) and radiative quantum efficiencies (η) of the CdSe/ZnS were determined. Dependence on core size (∼2-5 nm) and concentration (∼0.01-0.62 mg/ml) was observed for both φ and η parameters.     

Modeling and analysis of vacuum membrane distillation for the recovery of volatile aroma compounds from black currant juice

A vacuum membrane distillation (VMD) model has been developed and validated with experimental data. The model consists of an extended transport model for the VMD process and is able to predict the effects of concentration and temperature polarization on the overall process performance. To validate the model, first it was tested with few experimental case studies from literature [S. Bandini, G.G. Sarti, Heat and mass transport resistances in vacuum membrane distillation per drop, AIChE J. 45 (7) (1999) 1422–1433; K.W. Lawson, D.R. Lloyd, Membrane distillation. I. Module design and performance evaluation using vacuum membrane distillation, J. Membr. Sci. 120 (1996) 111–121; A.M. Urtiaga, G. Ruiz, I. Ortiz, Kinetic analysis of the vacuum membrane distillation of chloroform from aqueous solutions, J. Membr. Sci. 165 (2000) 99–110]. Then the VMD model has been validated with experimental data collected from the recovery of aroma compounds from black currant [R.B. Jørgensen, A.S. Meyer, C. Varming, G. Jonsson, Recovery of volatile aroma compounds from black currant juice by vacuum membrane distillation, J. Food Eng. 64 (2004) 23–31]. In this work, recovery of 12 characteristic volatile aroma compounds from black currant juice has been studied. The simulated results from the VMD model, in terms of aroma concentration in the permeate have been compared with those obtained from laboratory experiments. The validated model has been used to study the effects of various process and membrane parameters on the concentration factor. The physical properties of various aroma compounds have been predicted using group contribution method as a function of temperature.     

molSimplify: A toolkit for automating discovery in inorganic chemistry

We present an automated, open source toolkit for the first‐principles screening and discovery of new inorganic molecules and intermolecular complexes. Challenges remain in the automatic generation of candidate inorganic molecule structures due to the high variability in coordination and bonding, which we overcome through a divide‐and‐conquer tactic that flexibly combines force‐field preoptimization of organic fragments with alignment to first‐principles‐trained metal‐ligand distances. Exploration of chemical space is enabled through random generation of ligands and intermolecular complexes from large chemical databases. We validate the generated structures with the root mean squared (RMS) gradients evaluated from density functional theory (DFT), which are around 0.02 Ha/au across a large 150 molecule test set. Comparison of molSimplify results to full optimization with the universal force field reveals that RMS DFT gradients are improved by 40%. Seamless generation of input files, preparation and execution of electronic structure calculations, and post‐processing for each generated structure aids interpretation of underlying chemical and energetic trends. © 2016 Wiley Periodicals, Inc.     

Synthesis,structural characterization and reactivity of copper(I)-nitrile complexes: Crystal and molecular structure of [Cu(BzCN)4][BF4]

Complexes of general formula [CuL₄][BF₄] (L = benzonitrile – PhCN 2 or phenylacetonitrile – BzCN 3) have been prepared and structurally characterized by NMR spectroscopy and X-ray crystallography. Their structure and reactivity have been compared to the well known [Cu(MeCN)₄][BF₄] (1). The ⁶³Cu line width and the ⁶³Cu chemical shift have been evaluated by varying the temperature and the concentration of the complex 2 in benzonitrile solutions. The phenylacetonitrile solutions of the complex 3 give extremely broad signals which are beyond detection. Accordingly, compound 3 has been studied by ⁶³Cu MAS NMR spectroscopy. The solution NMR data are consistent to the prevalence of dynamic equilibrium between tetra- and low-coordinated species in both complexes. The X-ray structure of 3 revealed that the copper(I) atom sits in a slightly distorted tetrahedral geometry, surrounded by four BzCN ligands.