Sparse field level set method for non-convex Hamiltonians in 3D plasma etching profile simulations

Level set method [S. Osher, J. Sethian, J. Comput. Phys. 79 (1988) 12] is a highly robust and accurate computational technique for tracking moving interfaces in various application domains. It originates from the idea to view the moving front as a particular level set of a higher dimensional function, so the topological merging and breaking, sharp gradients and cusps can form naturally, and the effects of curvature can be easily incorporated. The resulting equations, describing interface surface evolution, are of Hamilton-Jacobi type and they are solved using techniques developed for hyperbolic equations. In this paper we describe an extension of the sparse field method for solving level set equations in the case of non-convex Hamiltonians, which are common in the simulations of the profile surface evolution during plasma etching and deposition processes. Sparse field method itself, developed by Whitaker [R. Whitaker, Internat. J. Comput. Vision 29 (3) (1998) 203] and broadly used in image processing community, is an alternative to the usual combination of narrow band and fast marching procedures for the computationally effective solving of level set equations. The developed procedure is applied to the simulations of 3D feature profile surface evolution during plasma etching process, that include the effects of ion enhanced chemical etching and physical sputtering, which are the primary causes of the Hamiltonian non-convexity.     

Characterization of nanostructured Cr2Nx/Cu multilayers deposited by reactive DC magnetron sputtering

Nitride/metal nanostructured multilayers of Cr₂N_x/Cu were deposited by reactive DC magnetron sputtering with various bilayer periods (2.5-30 nm) and substrate temperatures (25-400 °C). All films had a total thickness of about 470 nm and the overall chemical composition of the chromium nitride layers was close to Cr₂N_0.8. The deposited films were characterized by Rutherford Backscattering (RBS), low-angle X-ray reflectivity (XRR), high-angle X-ray diffraction (XRD) and transmission electron microscopy (TEM). The hardness and elastic modulus were measured by nanoindentation. The films deposited at 25 °C had a well-defined multilayer structure and the chromium nitride layers were found to crystallize into N-deficient fcc CrN_0.4 with traces of hexagonal Cr₂N_0.8. The layers were strongly textured with fcc CrN_0.4[002] and Cu[002] oriented along the growth direction — the fcc CrN_0.4 and Cu grains growing with a cube-on-cube relationship. The measured hardness values were about 8 GPa, and showed no dependence on the bilayer period. Higher deposition temperatures caused the multilayer structure to degrade, and at 400 °C the films were better described as non-textured nanocomposites with the chromium nitride crystallized entirely into the equilibrium hexagonal Cr₂N_0.8 structure. Hardness values of the high-temperature films in the range of 4-8 GPa were measured. Multilayer films deposited at 25 °C were found to be thermally stable against post-deposition annealing at temperatures up to about 400 °C. Annealing at 500 °C caused severe structural changes — the fcc CrN_0.4 phase transformed into hexagonal Cr₂N_0.8 accompanied by degradation of the periodic multilayer structure. The hardness decreased from the originally 8 GPa to about 5 GPa upon annealing.     

Comparative corrosion resistance of plasma-based low-energy nitrogen ion implanted austenitic stainless steel

A high nitrogen face-centered-cubic phase (γ_N) was obtained on the nitrided surface of 1Cr18Ni9Ti austenitic stainless steel by plasma-based low-energy nitrogen ion implantation. No pitting corrosion for the γ_N phase was confirmed by electrochemical polarization measurement in 3% NaCl solution. The protective passive film with a duplex character, iron hydroxide/oxides in the outer region and chromium hydroxide/oxides and iron oxides accompanying chromium and iron nitrides in the inner region, was by 2-3 times thicker than that of original stainless steel. The thick iron hydroxide/oxides region formed on the chromium hydroxide/oxides region due to the increase of alkalinity in the solution, leading to barrier against penetration of localized attack of the aggressive ions. The equivalent general corrosion resistance for the γ_N phase was observed in 0.5 mol/l H₂SO₄ solution relative to the original stainless steel. The passive film formed on the γ_N phase in 0.5 mol/l H₂SO₄ solution was similar to that of original stainless steel. The different role of nitrogen was proposed in pitting corrosion resistance and general corrosion resistance of austenitic stainless steel.     

Molecular modeling of tricyclic compounds with anilino substituents and their intercalation complexes with DNA sequences

Although 9-anilinoacridines are among the best studied antitumoral intercalators, there are few studies about the effect of isosteric substitution of a benzene moiety for a heterocycle ring in the acridine framework. According to these studies, this approach may lead to effective cytotoxic agents, but good cytotoxic activity depends on structural requirements in the aniline ring which differ from those in 9-anilinoacridines. The present paper deals with molecular modeling studies of some 9-anilino substituted tricyclic compounds and their intercalation complexes (in various DNA sequences) resulting from docking the compounds into various DNA sequences. As expected, the isosteric substitution in 9-anilinoacridines influences the LUMO energy values and orbital distribution, the dipole moment, electrostatic charges and the conformation of the anilino ring. Other important differences are observed during the docking studies, for example, changes in the spatial arrangement of the tricyclic nucleus and the anilino ring at the intercalation site. Semiempirical calculations of the intercalation complexes show that the isosteric replacement of a benzene ring in the acridine nucleus affects not only DNA affinity but also base pair selectivity. These findings explain, at least partially, the different structural requirements observed in several 9-anilino substituted tricyclic compounds for cytotoxic activity. Thus, the data presented here may guide the rational design of new agents with different DNA binding properties and/or a cytotoxic profile by isosteric substitution of known intercalators.     

5，11-二乙基吲哚[3，2-b]咔唑的合成及光谱特性

以苯肼为原料,与1,4-环己二酮反应,制得环己胺-1,4-二酮一二苯腙,再在硫酸、醋酸强酸性环境下闭环制得吲哚[3,2-b]咔唑,经N-烷基化反应制得乙基取代基的吲哚[3,2-b]咔唑衍生物．本文合成方法使其产率由参考文献的64％提升到80％,其结构经’HNMR表征,并初步研究了该化合物的光谱性质．     

Pd2(dba)3-catalyzed amination of C5-bromo-imidazo[2,1-b][1,3,4] thiadiazole with substituted anilines at conventional heating in Schlenk tube

ABSTRACT

An efficient Pd₂(dba)₃-catalyzed amination of C5-bromo-imidazo[2,1-b][1,3,4]thiadiazole using conventional heating is reported. The C5-bromoimidazo[2,1-b][1,3,4]thiadiazole was synthesized using a multistep approach which started by cyclization of thiosemicarbazide with a carboxylic acid to give 2-amino[1,3,4]thiadiazoles which were further treated with 2-haloketones to give imidazo[2,1-b][1,3,4]thiadiazoles. Then, the bromination of imidazothiadiazole was done using N-bromosuccinimide to give the C5-bromo-imidazo[2,1-b][1,3,4]thiadiazole. Afterward, various C-N bond-forming approaches were attempted such as S_NAr, Cu(I), Cu(II), Pd(OAc)_2, Pd₂(dba)₃ catalyst with different ligand, additive, base, solvent and temperature conditions. Out of various approaches used, only Buchwald Hartwig amination, performed with conventional heating, gave N-arylamine-5-imidazothiadiazoles. Then, 10 different anilines with different electron-withdrawing and donating groups at different positions were employed to examine the scope and limitations of the method. Salient features of this method include conventional heating in a Schlenk tube as the reaction condition, the absence of the use of toxic isocyanides, the wide nature of substituent tolerance with anilines, and moderately good product yields.     

Singly ionized double-donor complex in vertically coupled quantum dots

ABSTRACT: The electronic states of a singly ionized on-axis double-donor complex (D2+) confined in two identical vertically coupled, axially symmetrical quantum dots in a threading magnetic field are calculated. The solutions of the Schrodinger equation are obtained by a variational separation of variables in the adiabatic limit. Numerical results are shown for bonding and antibonding lowest-lying artificial molecule states corresponding to different quantum dot morphologies, dimensions, separation between them, thicknesses of the wetting layers, and magnetic field strength.     

Highly efficient synthesis of benzopyranopyridines via ZrP2O7 nanoparticles catalyzed multicomponent reactions of salicylaldehydes with malononitrile and thiols

ZrP₂O₇ nanoparticles as an efficient catalyst have been used for the preparation of benzopyrano[2,3-b]pyridines from the four-component condensation reaction of salicylalde-hydes, thiols, and 2 equiv. of malononitrile under reflux conditions in ethanol in excellent yields and short reaction times.     

3,4-Dimethyl-2,5-functionalized thieno[2,3-b]thiophenes: versatile precursors for novel bis-thiazoles

Synthesis of novel bis(thiazoles) 19–22, 24, 25, 30 and 31 is reported. Thus, reaction of the bis(α-bromoketones) 14 and 15 with the corresponding thioamide derivatives 16–18 in refluxing EtOH in the presence of triethylamine afforded 19–22 in good yields. On the other hand, the novel bis(thiazoles) 24 and 25 can be synthesized by the reaction of 14 and 15 with the corresponding p-chlorobenzaldehyde thiosemicarbazones 23 in refluxing EtOH. The novel isomeric bis(thiazoles) 30 and 31 can also be synthesized by a reaction of the corresponding bis(benzaldehyde thiosemicarbazones) 27 and 28 with p-chlorophenacyl bromide 29. Compounds 27 and 28 were obtained by condensation of the corresponding bis(aldehydes) 12 and 13 with thiosemicarbazide 26.