Comparative study of Li, Na, and K adsorptions on graphite by using ab initio method

A comprehensive study has been conducted to compare the adsorptions of alkali metals (including Li, Na, and K) on the basal plane of graphite by using molecular orbital theory calculations. All three metal atoms prefer to be adsorbed on the "middle hollow site" above a hexagonal aromatic ring. A novel phenomenon was observed, that is, Na, instead of Li or K, is the weakest among the three types of metal atoms in adsorption. The reason is that the SOMO (single occupied molecular orbital) of the Na atom is exactly at the middle point between the HOMO and the LUMO of the graphite layer in energy level. As a result, the SOMO of Na cannot form a stable interaction with either the HOMO or the LUMO of the graphite. On the other hand, the SOMO of Li and K can form a relatively stable interaction with either the HOMO or the LUMO of graphite. Why Li has a relatively stronger adsorption than K on graphite has also been interpreted on the basis of their molecular-orbital energy levels.     

Production of high melt strength polypropylene by gamma irradiation

High melt strength polypropylene (HMS-PP) has been recently developed and introduced in the market by the major international producers of polypropylene. Therefore, BRASKEM, the leading Brazilian PP producer, together with EMBRARAD, the leading Brazilian gamma irradiator, and the IPEN (Institute of Nuclear Energy and Research) worked to develop a national technology for the production of HMS-PP. One of the effective approaches to improve melt strength and extensibility is to add chain branches onto polypropylene backbone using gamma radiation. Branching and grafting result from the radical combinations during irradiation process. Crosslinking and main chain scission in the polymer structure are also obtained during this process. In this work, gamma irradiation technique was used to induce chemical changes in commercial polypropylene with two different monomers, Tri-allyl-isocyanurate (TAIC) and Tri-methylolpropane-trimethacrylate (TMPTMA), with concentration ranging from 1.5 to 5.0 mmol/100 g of polypropylene. These samples were irradiated with a ⁶⁰Co source at dose of 20 kGy. It used two different methods of HMS-PP processing. The crosslinking of modified polymers was studied by measuring gel content melt flow rate and rheological properties like melt strength and drawability. It was observed that the reaction method and the monomer type have influenced the properties. However, the concentration variation of monomer has no effect.     

Direct N- and C-alkenylation of nitrogen-containing heterocycles with magnesium alkylidene carbenoids

Treatment of magnesium alkylidene carbenoids, which were generated from 1-chlorovinyl p-tolyl sulfoxides with isopropylmagnesium chloride at −78 °C in toluene, with N-lithio nitrogen-containing heterocycles gave N-alkenylated products in moderate to good yields. Also, the reaction of C-lithio indoles, which were generated from N-protected indoles, with magnesium alkylidene carbenoids gave C-2 or C-3 alkenylated products, corresponding to the protective group. The intermediate of these reactions were found to be the alkenyl anion, which could be trapped with electrophiles to give the heterocycles having fully substituted alkenes.     

Indium(I) bromide-mediated coupling of dibromoacetonitrile with aldehydes followed by Boord elimination of bromine and oxygen of β-bromo alkoxides for preparation of 3-organyl-2-alkenenitriles

The organoindium compound derived from indium monobromide and dibromoacetonitrile reacts with carbonyl compounds to afford the corresponding 2-bromo-2-cyano-indium(III) alkoxide. The action of a second equivalent of indium monobromide onto the alkoxides derived from aldehydes promotes the Boord elimination of the β-related oxygen and bromine atoms leading to 2-alkenenitriles.     

Effects of injector geometry and sample matrix on injection and sample loading in integrated capillary electrophoresis devices

The double-T injector design employed in many microchip capillary electrophoresis devices allows for the formation of very small (50-500 pL) sample plugs for subsequent analysis on-chip. In this study, we show that sample plugs formed at the channel junction can be geometrically defined. The channel width and injector symmetry prove to be of great importance to good performance. A unique pushback of solvent into the side channels can be induced when the side channels have a very low resistance to flow, and this helps to better define the injected sample plug. Samples and running buffers of differing ionic strength (e.g., 10 mM KCl buffer and 20 mM KCl sample) can yield widely variable results in terms of plug shape and amount injected (variations of 1.5 to 10x). Applying bias voltages to all the intersecting channels aids in controlling the plug shape. However, when the ionic strengths of buffer and sample are not matched, the actual amount injected (up to 10x variations) can be inconsistent with the appearance of the plug formed in the injector (up to only 30 % variations). Operating at constant pH and ionic strength produced the most consistent results. This report examines the effects of altering the injector geometry and solution ionic strengths, and presents the results of using bias voltages to control plug formation. The observed results should provide a benchmark for modeling of the fluid dynamics in channel intersections.     

Untersuchung des Systems Silbertellurid-Silberchlorid

Investigation of the System Silver Telluride—Silver Chloride The system Ag₂Te? AgCl has been investigated by differential-thermal X-ray-phase, and micro-structural analysis within the concentration range from 0 to 100 mole-% silver telluride. Equilibrium samples were obtained by tempering for 480 hours at 330°C. The system silver telluride—silver chloride is of an eutectic type, with an eutectic point corresponding to 80 mole-% AgCl and 377°C. At 510°C and 33 mole-% AgCl, one observes the formation of a compound of a peritectic type with the probable composition Ag₅Te₂Cl.     

高频超声中带退化记忆项的MGT方程解的衰减估计北大核心CSCD

研究了高频超声应用中带无穷退化记忆项的Moore-Gibson-Thompson方程τu_(ttt)+α(x)u_(tt)-c^(2)Δu-bΔu_(t)+∫^(∞)_(0)g(s)div[a(x)▽u(t-s)]ds=0解的适定性和衰减速率,其中非负函数a(x)和α(x)是可退化的并满足a(x)+α(x)≥δ>0.该系统是由黏性热松弛流体中波传播模型的线性化而得到的.通过使用Faedo-Galerkin逼近和能量估计,证明了解的适定性.在适当的假设下,通过构造适当的李雅普诺夫泛函,建立了能量的指数或一般衰减结果.     

一类非线性复微分方程的超越亚纯解北大核心CSCD

本文主要研究非线性复微分方程f^(4)+a(z)ff^((k))=p_(1)(z)e^(α_(1)(z))+p_(2)(z)e^(α_(2)(z))的超越亚纯解,其中a,p_(1),p_(2)是非零的有理函数,α_(1),α_(2)是非常数的多项式.进一步地,考虑当亚纯解存在时,α_(1),α_(2),p_(1)和p_(2)所满足的条件.另外,还讨论了非线性复微分方程f^(3)+a(z)f’=p_(1)(z)e^(ν(z))+p_(2)(z)e^(-ν(z))的亚纯解的存在性,其中a,p_(1),p_(2)是非零的有理函数,ν是非常数的多项式.所得的结果直接推广了一些已知的结果.     

Effects of Cone Angles on Nonlinear Vibration Responses of Functionally Graded Shells北大核心CSCD

The nonlinear vibration responses of functionally graded materials (FGMs) shells with different cone angles under external loads were studied. Firstly, the Voigt model was employed to describe the physical properties along the thickness direction of FGMs conical shells. Then, the motion equations were derived based on the 1st-order shear deformation theory, the von Kármán geometric nonlinearity and Hamilton’s principle. Next, the Galerkin method was applied to discretize the motion equations and the governing equations were simplified into a 1DOF nonlinear vibration differential equation under Volmir’s assumption. Finally, the nonlinear motion equations were solved with the harmonic balance method and the Runge-Kutta method, and the amplitude frequency response characteristic curves of the FGMs conical shells were obtained. The effects of different material distribution functions and different ceramic volume fraction exponents on the amplitude frequency response curves of conical shells were discussed. The bifurcation diagrams of conical shells with different cone angles, as well as time process diagrams and phase diagrams for different excitation amplitudes, were described. The motion characteristics were characterized by Poincaré maps. The results show that, the FGMs conical shells present the nonlinear characteristics of hardening springs. The chaotic motions of the FGMs conical shells are restrained and not prone to motion instability with the increase of the cone angle. The FGMs conical shell present a process from the periodic motion to the multi-periodic motion and then to chaos with the increase of the excitation amplitude. © 2022 Editorial Office of Applied Mathematics and Mechanics. All rights reserved.     

A Space-Time Polynomial Collocation Method for Solving 3D Burgers Equations北大核心CSCD

Burgers方程是一类应用广泛的非线性偏微分方程,方程中的非线性项难以处理。该文提出一种新的时空多项式配点法——多项式特解法求解三维Burgers方程。求解过程分为两步:第一步,对三维Burgers方程中的线性导数项(包括时间导数项),求出相应的多项式特解。第二步,将求出的多项式特解作为基函数,对三维Burgers方程中剩余的非线性项进行迭代求解。与时空多项式函数作为基函数对三维Burgers方程进行直接求解相比,该算法简单易行,得到的近似解精度非常高,算法极其稳定,对于教学过程中提高学生的编程能力,加深对高维Burgers方程的理解能力以及Burgers方程的实际应用具有重要意义。