The Effect of Morphological and Topological Characteristics on Effective Diffusivity and Permeability of Dual-Structural-Scale Synthetic Porous Medium

Transport in Porous Media - Image-based simulations at pore scale provide direct insight into the impact of the microstructure on flow and transport processes in porous media. Diffusion is an...     

Matrix‐grafted multiwalled carbon nanotubes/poly(methyl methacrylate) nanocomposites synthesized by in situ RAFT polymerization: A kinetic study

A new approach was developed to functionalize multiwalled carbon nanotubes (MWCNTs) with a polymerizable methyl methacrylate (MMA) groups, and the structure of functionalized MWCNTs were characterized by FTIR, Raman, XPS, and TEM. Using the strategy of “grafting through,” poly(methyl methacrylate) (PMMA) chains were grafted onto the surface of MWCNTs during the in situ synthesis of MWCNT/PMMA nanocomposites over reversible addition‐fragmentation chain transfer (RAFT) polymerization. Kinetics of RAFT‐mediated polymerization of MMA in the presence of MMA‐grafted MWCNTs was studied by using gas chromatography and gel permeation chromatography. To further study, attached polymers were detached and their molecular characteristics were compared to freely formed chains. Results of kinetic studies showed that the utilized commercial chain transfer agent strictly reduced the rate of polymerization as well as relatively controlled molecular weights and narrow molecular weight distributions of free chains. MWCNTs showed a radical activity, retarding the polymerization and reducing the rate of reaction. The effect of MWCNTs concentrations on molecular weights and polydispersity indexes (PDI) was different at the surface and in the bulk. The molecular weights of free chains increased, and the PDI was decreased with increasing MWCNTs. © 2012 Wiley Periodicals, Inc. Int J Chem Kinet 44: 555–569, 2012     

Hydrogen-bonded clusters of hydroperoxyl radical with ammonia: a theoretical study

Ab initio calculations at MP2/6-311++G(d,p) computational level were used to analyze the interaction between a molecule of the hydroperoxyl radical with 1 up to 4 molecules of ammonia. Three minima were found for 1:2 and 1:4 complexes of HOO and NH₃. Two complexes were located as minima on the potential energy surface of 1:3 complexes. Red shifts of the OH stretching frequency upon complex formation in the range between 560 and 1,116 cm⁻¹ are predicted. Cooperative effect in terms of stabilization energy is calculated for the studied clusters. The cooperative effect is increased with the increasing size of studied clusters. The Quantum Theory Atoms in Molecules (QTAIM) theory was also applied to explain the nature of the complexes.     

Field Scale Characterization of Geological Formations Using Percolation Theory

The connectivity of high conductivity pathways in geological formations depend on the spatial distribution of geological heterogeneities that may appear on various length scales. Appropriate modeling of this is crucial within in hydrology and petroleum systems. The approach taken in this study is to use percolation theory to quantify the connectivity, hydraulic conductivity, and breakthrough time behavior between an injector and a producer within such systems. In particular, a three-dimensional overlapping sandbody model is considered which assumes that the geological formation can be split into either conductive flow units (i.e., good sands) or non-conductive units (i.e., poor sands). The results are the master curves for the formation connectivity as well as the hydraulic conductivity and breakthrough time. The percolation approach is then validated against Burgan offshore reservoir dataset which reveal good matches when compared with the results obtained from computationally expensive conventional methods.     

Dynamic stability of functionally graded cantilever cylindrical shells under distributed axial follower forces

In this paper, flutter of functionally graded material (FGM) cylindrical shells under distributed axial follower forces is addressed. The first-order shear deformation theory is used to model the shell, and the material properties are assumed to be graded in the thickness direction according to a power law distribution using the properties of two base material phases. The solution is obtained by using the extended Galerkin's method, which accounts for the natural boundary conditions that are not satisfied by the assumed displacement functions. The effect of changing the concentrated (Beck's) follower force into the uniform (Leipholz's) and linear (Hauger's) distributed follower loads on the critical circumferential mode number and the minimum flutter load is investigated. As expected, the flutter load increases as the follower force changes from the so-called Beck's load into the so-called Leipholz's and Hauger's loadings. The increased flutter load was calculated for homogeneous shell with different mechanical properties, and it was found that the difference in elasticity moduli bears the most significant effect on the flutter load increase in short, thick shells. Also, for an FGM shell, the increase in the flutter load was calculated directly, and it was found that it can be derived from the simple power law when the corresponding increase for the two base phases are known.     

A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC

Quantum calculations at the MP2/cc-pVTZ have been used to examine 1:1 and 1:2 complexes between O₂NX (X = Cl, Br) with HCN and HNC moieties. The interaction of the lone pair of the HCN(HNC) with the σ-hole and π-hole of O₂NX molecules and hydrogen bonding between lone pairs of X and O of O₂NX with H of HCN and HNC have been considered in 1:1 complexes. The 1:1 complexes can easily be differentiated using the stretching frequency of the N–X bond. Thus, those complexes with σ-hole and H···O₂NX interactions show a blue shift of the N-X bond stretching while a red shift is observed in the complexes along the π-hole and H···XNO₂ interactions. In the 1:2 complexes, the cooperative and diminutive energetic effects have been analyzed using the many-body interaction energies. The nature of the interactions has been characterized with the Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) methodologies. Stabilization energies of 1:1 and 1:2 complexes including the variation of the zero-point vibrational energy (ΔZPVE) are in the range 3–9 kJ mol^?1 and 21–40 kJ mol^?1, respectively.     

Synthesis of Novel 1‐(Benzo[d]thiazol‐2‐yl)‐1H‐pyrrol‐2(5H)‐ones

The titled products comprising of two mutually merged bioactive nucleuses, 2‐aminobenzo[d]thiazole and 2,5‐dihydropyrrole rings, were obtained from the reaction between dialkyl acetylenedicarboxylates and alkyl 2‐(benzo[d]thiazol‐2‐yl)amino‐2‐oxoacetates in the presence of triphenylphosphine at RT.