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Evaluation and Prospects of Applying a Two-Stage Countercurrent Leaching Method in the Technology of Rare, Nonferrous, and Radioactive Metals 两段逆流浸出法在稀有、有色、放射性金属工艺中的应用评价与展望
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-11-07 DOI: 10.1134/S0040579525602067
D. V. Maynikov, V. A. Tolkachyov

When processing ores of rare, nonferrous, and radioactive metals, increasing attention has been given to the two-stage countercurrent leaching method. Compared with single-stage cocurrent leaching, this approach makes it possible to improve the recovery of valuable elements with the same consumption of chemical reagents or, conversely, to reduce reagent consumption while maintaining process efficiency. The two-stage countercurrent leaching method was previously widely applied at uranium mining enterprises in the United States, and recently, greater attention has been paid to its study in the domestic industry. The application of this method is complicated by labor-intensive phase separation and washing operations, such as filtration and thickening; however, with advances in equipment design and the development of effective flocculating additives, these challenges are now being successfully addressed. This paper presents the results of laboratory tests of the two-stage countercurrent leaching of vanadium and other metals from black shale ores. Using this method, the total sulfuric acid consumption was reduced from 18.0 to 12.8%, while the average vanadium recovery increased from 83.0 to 92.5%. It was established that applying a mixture of two flocculants, Praestol 2500 and Praestol 650, with a total consumption of 275 g/t solid after the first leaching stage, resulted in a specific filtration rate of 7.6 t/(m2 day). At the second stage, the specific filtration rate reached 8.9 t/(m2 day) using the same flocculants at a dosage of 350 g/t solid. These results made it possible to recommend high-performance vacuum filters of the disk and belt types for phase separation after the first and second stages, respectively. Based on the obtained data, a process flow diagram for black shale ore processing was developed, and the initial data for pilot plant design were established.

在处理稀有金属、有色金属和放射性金属矿石时,两段逆流浸出法越来越受到重视。与单阶段并流浸出相比,这种方法可以在相同化学试剂消耗的情况下提高有价元素的回收率,或者相反,在保持工艺效率的同时减少试剂消耗。两段逆流浸出法早在美国铀矿企业中得到了广泛应用,近年来在国内业界的研究也越来越受到重视。这种方法的应用是复杂的劳动密集型相分离和洗涤操作,如过滤和浓缩;然而,随着设备设计的进步和有效絮凝添加剂的开发,这些挑战现在正在成功地解决。本文介绍了从黑色页岩矿石中两段逆流浸出钒等金属的室内试验结果。采用该方法,硫酸总耗量由18.0%降低到12.8%,钒平均回收率由83.0提高到92.5%。试验确定,在第一浸出阶段后,使用两种絮凝剂Praestol 2500和Praestol 650的混合物,总固体消耗量为275 g/t,比滤率为7.6 t/(m2天)。在第二阶段,使用相同的絮凝剂,在350 g/t固体投加量下,比过滤速率达到8.9 t/(m2 d)。这些结果使得推荐在第一和第二阶段之后分别用于相分离的圆盘和带型的高性能真空过滤器成为可能。在此基础上,建立了黑页岩矿石加工工艺流程图,并为中试装置设计提供了初步数据。
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引用次数: 0
Analysis of the Process of Zinc Ferrite Formation During Solid-Phase Exchange in the ZnSO4‒Fe2(SO4)3‒Na2O2 System under Dynamic Heating Conditions 动态加热条件下ZnSO4-Fe2 (SO4) 3-Na2O2体系固相交换形成铁酸锌的过程分析
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-11-07 DOI: 10.1134/S0040579525602092
V. V. Shapovalov, A. A. Berestovaya

The solid-phase exchange method is a promising direction in the synthesis of micron- and nanoscale materials. The mechanism and energy of the reactions are determined by the exchange of parts of molecules involved in the interaction. The solid-phase synthesis of zinc ferrite in the ZnSO4‒Fe2(SO4)3–Na2O2 system is considered as an object of research. Thermodynamic calculations show that the temperature in the reaction system reaches 1300 K, which is sufficient for the formation of ferrite. The sodium sulfate and oxygen formed in the reaction prevent the agglomeration of ferrite particles. A mathematical model of the process is proposed, including differential equations of solid-phase chemical kinetics and energy balance under non-isothermal conditions. A software implementation of the model is developed. Numerical analysis establishes that the thermophysical parameters of the system and side reactions have a significant effect on the process of ferrite formation. Increasing sample size and decreasing heat loss contribute to the formation of zinc ferrite. Zinc ferrite powders are obtained and their magnetic characteristics are determined.

固相交换法在微米级和纳米级材料的合成中是一个很有前途的方向。反应的机理和能量是由参与相互作用的部分分子的交换决定的。在ZnSO4-Fe2 (SO4) 3-Na2O2体系中固相合成铁酸锌是一个研究对象。热力学计算表明,反应体系温度达到1300 K,足以形成铁氧体。反应中形成的硫酸钠和氧防止了铁素体颗粒的团聚。建立了该过程的数学模型,包括非等温条件下固相化学动力学和能量平衡的微分方程。开发了该模型的软件实现。数值分析表明,体系的热物性参数和副反应对铁氧体的形成过程有重要影响。增大试样尺寸和减小热损失有助于铁酸锌的形成。制备了铁氧体锌粉,测定了其磁性。
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引用次数: 0
Effect of Humidity and Temperature on the Efficiency of Neutralization of Toxic Vapors Using Titanium Dioxide and Zinc Oxide Aerosol 湿度和温度对二氧化钛和氧化锌气溶胶中和有毒蒸汽效率的影响
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-11-07 DOI: 10.1134/S0040579525601992
O. I. Gaenko, O. B. Kudryashova, S. S. Titov, V. A. Klimenko

Indoor air quality is a pressing issue due to concerns about the health of citizens. One of the new methods of cleaning indoor air is to spray a special adsorbent aerosol. In this work, nanosized TiO2 and ZnO particles are considered as such absorbents, also having photocatalytic activity. In order to increase the efficiency of neutralization of toxic gases, the work studies the influence of environmental conditions such as humidity, temperature, and atmospheric composition, as well as spray conditions and particle concentration, on this process. Environmental conditions, primarily humidity, influence the dynamics of vapor neutralization. These factors determine both the surface processes on particles and the efficiency of generating active radicals involved in oxidation reactions. In the work the results of a theoretical study of the influence of environmental conditions and particle concentration on the neutralization of toxic gases are presented. An experiment is conducted to purify air from vapors of a model substance (acetone) under various humidity conditions (from 25 to 90%). Spraying is carried out using a pulsed method based on the energy of the VEM in an experimental climatic chamber with a volume of 10 m3. The concentration of acetone vapor in the air is recorded using an IR spectrometer and the size of the aerosol particles is measured using an optical method based on the principle of small-angle scattering. The results show a high degree of adsorption (up to 85% in 1500 s), but at high humidity of about 90% the process rate is slower. Neutralization mechanisms are discussed. The importance of high aerosol dispersion for successful vapor neutralization is emphasized. The results of the work will be used to improve the method of aerosol air purification from toxic vapors and gases.

由于关注市民的健康,室内空气质量是一个紧迫的问题。一种净化室内空气的新方法是喷洒一种特殊的吸附剂气溶胶。在这项工作中,纳米TiO2和ZnO粒子被认为是这样的吸收剂,也具有光催化活性。为了提高有毒气体中和的效率,本工作研究了环境条件如湿度、温度、大气成分以及喷雾条件和颗粒浓度对这一过程的影响。环境条件,主要是湿度,影响蒸汽中和的动态。这些因素既决定了颗粒的表面过程,也决定了氧化反应中产生活性自由基的效率。本文介绍了环境条件和颗粒浓度对有毒气体中和作用影响的理论研究结果。在不同湿度条件下(从25%到90%),进行了一项净化空气中模型物质(丙酮)蒸气的实验。在一个体积为10 m3的实验气候室中,使用基于VEM能量的脉冲方法进行喷涂。用红外光谱仪记录了空气中丙酮蒸气的浓度,用基于小角散射原理的光学方法测量了气溶胶颗粒的大小。结果表明,在1500 s内吸附率可达85%,但在约90%的高湿条件下,吸附速率较慢。讨论了中和机理。强调了高度气溶胶分散对成功的蒸汽中和的重要性。这项工作的结果将用于改进从有毒蒸气和气体中净化气溶胶空气的方法。
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引用次数: 0
Assessment of Thermal Power of a Dry Block Cooling Tower with Checker and Corridor Arrangement of Pipes in a Bundle 干式冷却塔热工功率评估与管束廊道布置
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-11-07 DOI: 10.1134/S0040579525602055
I. N. Madyshev, O. S. Dmitrieva, A. O. Mayasova

Evaporative cooling towers are the most widely used systems for cooling recycled water in industrial processes. Wet-cooled cooling towers are heavy consumers of water, so technologies and operating strategies are strongly recommended to optimize these devices. Replacing a wet-cooled cooling tower with a hybrid or dry one will reduce water consumption. The authors have developed and patented the design of a hybrid cooling tower. The design of a hybrid cooling tower consisting of several sections represented by heat-exchanger tubes of the radiator (dry block) and contact elements in the form of corrugated plates (wet block) is described. The thermal characteristics and performance of the cooling tower are influenced by the type and location of the sprinkler fillers. The purpose of the study is to evaluate and analyze the thermohydrodynamic quantities characterizing heat transfer. The calculated dependences for determining the average heat transfer coefficient are presented. Calculations are carried out to determine the heat-transfer coefficients for various pipe arrangements in the cooling tower sprinkler unit. The thermal power of a cooling tower operating in the dry mode is estimated using well-known criterion equations. Correction coefficients for calculating the Nusselt criterion are presented. Numerical modeling is used to verify the adequacy of the application of the criteria equations and the influence of the location of pipes in the radiator on the cooling characteristics. It is determined that the equations obtained by Mikheev most accurately describe the studied process of cooling the liquid in the sprinkler unit of a dry cooling tower using a correction factor that takes into account the relative position of the tubes. At the same time, the average deviation of the values of the total heat flow does not exceed 5.1%, and the maximum is no more than 10.2%.

蒸发冷却塔是工业过程中应用最广泛的循环水冷却系统。湿冷式冷却塔是耗水量较大的设备,因此我们强烈推荐优化这些设备的技术和操作策略。用混合冷却塔或干式冷却塔代替湿式冷却塔将减少水的消耗。作者已经开发并申请了混合式冷却塔的设计专利。介绍了一种混合式冷却塔的设计,该冷却塔由散热器的热交换管(干块)和波纹板形式的接触元件(湿块)组成。冷却塔的热特性和性能受喷头类型和位置的影响。研究的目的是评价和分析表征传热的热流体力学量。给出了确定平均传热系数的计算依赖关系。通过计算,确定了冷却塔喷水装置中不同布置方式的换热系数。利用众所周知的准则方程对干式冷却塔的热功率进行了估计。给出了计算努塞尔判据的修正系数。通过数值模拟验证了准则方程应用的充分性以及散热器内管道位置对冷却特性的影响。通过考虑管间相对位置的修正系数,确定米赫耶夫所得的方程最准确地描述了所研究的干式冷却塔喷淋单元液体冷却过程。同时,总热流值的平均偏差不超过5.1%,最大值不超过10.2%。
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引用次数: 0
Application Features of Vortex-Type Devices of Various Designs in Industry 工业上不同设计的涡型装置的应用特点
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-11-07 DOI: 10.1134/S0040579525602006
O. S. Dmitrieva, A. V. Dmitriev, A. N. Nikolaev, G. R. Badretdinova

Vortex-type devices play an important role in the enhancement of many industrial processes. The implementation of vortex-type devices can be of use in increasing the productivity of technological installations in the chemical and related industries, reducing overall dimensions, significantly enhancing the processes taking place in the devices, and increasing process efficiency and product quality. The paper considers the advantages of using vortex-type devices for particle separation, since they have a high separation capacity, as well as for implementing heat- and mass-transfer processes, for example, cooling of recycled water at thermal power plants. At the same time, each specific device requires conducting research before it is implemented into production aimed at studying the operating conditions with specific diverse media. An analysis of the available designs has shown that the problem of selecting a device for conducting a specific industrial process is complicated by the distinctive features of dispersed medium flows (liquid or solid). The paper considers the special features of the dispersed phase used in various devices, which should be taken into account when choosing the design of vortex-type devices. The proposed selection scheme for choosing vortex-type devices of various types takes into account the features of their application. The paper considers designs of separators with modified bent profile inserts, inclined plates in the intertubular space, a block-type separator in two modifications of the rear surface, as well as a multivortex separator and a vortex chamber with a spray device. The advantages, disadvantages, and rational scope of application of the developed vortex-type devices in the chemical technology production processes are analyzed. Recommendations are given on the preferred choice of structural designs of separators with a vortex flow structure.

涡流型装置在许多工业过程的增强中起着重要的作用。旋涡型装置的实施可用于提高化学和相关工业中技术装置的生产率,减少总体尺寸,显著提高装置中发生的过程,并提高过程效率和产品质量。本文考虑了使用涡型装置进行颗粒分离的优点,因为它们具有很高的分离能力,以及实现传热和传质过程,例如,火电厂循环水的冷却。同时,每个特定的设备在投入生产之前都需要进行研究,旨在研究特定不同介质的操作条件。对现有设计的分析表明,由于分散介质流动(液体或固体)的独特特征,选择进行特定工业过程的装置的问题变得复杂。本文考虑了各种装置所使用的分散相的特点,在选择涡型装置设计时应考虑到这些特点。提出的选择各种类型涡型装置的方案考虑了它们的应用特点。本文考虑了改进型弯齿分离器、管间斜板分离器、后表面改进型块式分离器、多涡分离器和带喷雾装置的涡室分离器的设计。分析了所研制的旋流装置在化工生产过程中的优缺点及合理的适用范围。对涡流结构分离器结构设计的优选提出了建议。
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引用次数: 0
Experimental Study of the Stage of Formation of Sparse Flows of Bulk Components by the Rotary Method 旋转法松散组分稀疏流形成阶段的实验研究
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-11-07 DOI: 10.1134/S0040579525601980
D. D. Bakhaeva, A. B. Kapranova, E. F. Skurygin

The urgent problem of reducing the influence of the segregation effect on the homogeneity of the final product when mixing solid dispersed materials must be addressed, in particular in such industries as powder metallurgy, pharmaceuticals, and glass production. Segregation significantly affects the physical and chemical properties of multicomponent systems. The main objective of the work is to study the mechanisms of rarefied flow formation at the initial stage of mixing by a vane atomizer with elastic plates to prevent segregation. Data are obtained on the distribution of particles of individual solid dispersed components by levels (shelves) of a vertical trap under different operating modes of the rotary unit. The pilot plant is a model rotary unit with a vane atomizer; its design features are a curvilinear guide device for preliminary mixing, elastic elements in the form of narrow plates for converting components into dispersed flows, and a corrugated baffle for setting different directions of particle movement. The plates are made of polyethylene terephthalate glycol-modified plastic and are fixed on the drum-cylinder along the tangent planes. At this stage of the experimental tests, the distribution of the component particles is studied before interaction with the corrugated baffle plate, then the operating mode of the model installation is set by selecting the values of the drum rotation frequency and the parameter for adjusting the position of the curvilinear guide device, taking into account the physical properties of the mixed materials and their granulometric composition. It is found that at a drum rotation frequency of 400 min–1, the control indicator (the maximum value of the proportion of component particles from their total number when settling on one shelf of the vertical trap) for natural sand is exceeded by 1.27 times compared to the data for soda ash.

必须解决在混合固体分散材料时减少离析效应对最终产品均匀性的影响的紧迫问题,特别是在粉末冶金、制药和玻璃生产等行业。偏析显著影响多组分体系的物理和化学性质。本文的主要目的是研究带有弹性板的叶片雾化器在混合初期为防止偏析而形成稀薄流动的机理。在旋转装置的不同操作模式下,通过垂直捕集器的水平(架子)获得了单个固体分散组分的颗粒分布数据。中试装置是一个带叶片雾化器的旋转装置模型;其设计特点是有一个用于初步混合的曲线导向装置,窄板形式的弹性元件用于将组分转化为分散流动,波纹挡板用于设置颗粒运动的不同方向。所述板由聚对苯二甲酸乙二醇酯改性塑料制成,沿切面固定在鼓筒上。在此阶段的实验试验中,研究了组份颗粒在与波纹折流板相互作用前的分布情况,然后根据混合物料的物理性质及其粒度组成,通过选择转鼓旋转频率的取值和曲线导向装置位置的调整参数来设置模型安装的工作模式。研究发现,当转鼓频率为400 min-1时,天然砂的控制指标(沉降在垂直捕集器的一个架子上时组成颗粒占其总数的比例的最大值)比纯碱的数据超出1.27倍。
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引用次数: 0
Influence of Propane on the Efficiency of Hydrogen Sulfide Removal from Natural Gas by Gas Hydrate Crystallization Technology 丙烷对天然气水合物结晶法脱除硫化氢效率的影响
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-11-07 DOI: 10.1134/S0040579525602031
M. S. Kudryavtseva, A. N. Petukhov, D. N. Shablykin, E. A. Stepanova

In order to purify natural gas from hydrogen sulfide (H2S), it is proposed to use an energy-efficient and environmentally friendly gas hydrate crystallization technology. Mathematical modeling of the effect of changing propane (C3H8) concentration (0–3.50 mol %) on the gas hydrate distribution coefficient of H2S and the fraction of gas hydrate cavities filled with gases is performed. The model gas mixture of CH4 (concentration is normalized)–C2H6 (2.00 mol %)–C3H8 (0–3.50 mol %)–n-C4H10 (1.00 mol %)–n-C5H12 (1.00 mol %)–N2 (3.00 mol %)–CO2 (0.60 mol %)–H2S (2.50 mol %) at T = 278.15 K and P = 4.00 MPa is studied. It is found that with an increase in the concentration of C3H8 from 0 to 3.50 mol.%, an insignificant decrease in the gas hydrate distribution coefficient of H2S from 18.71 to 17.32 is observed. H2S molecules mainly fill small gas hydrate cavities, the filling fraction of which is 0.51. It is shown that in the case of an increase in the concentration of C3H8 from 0 to 3.50 mol %, the dissociation pressure of the studied gas mixture significantly decreases from 2.33 to 1.01 MPa. It is concluded that high concentrations of C3H8 do not lead to a significant deterioration in the concentration of H2S in the gas hydrate phase but increase the energy efficiency of the technology due to the lower hydrate formation pressure.

为了从硫化氢(H2S)中提纯天然气,提出了一种节能环保的天然气水合物结晶技术。建立了丙烷(C3H8)浓度(0 ~ 3.50 mol %)变化对H2S气体水合物分布系数和充气气体水合物空腔比例影响的数学模型。在T = 278.15 K, P = 4.00 MPa条件下,研究了CH4(浓度归一化)-C2H6 (2.00 mol %) -C3H8 (0-3.50 mol %) -n-C4H10 (1.00 mol %) -n-C5H12 (1.00 mol %) -N2 (3.00 mol %) -CO2 (0.60 mol %) -H2S (2.50 mol %)的模型气体混合物。结果表明,当C3H8的浓度从0 mol.%增加到3.50 mol.%时,H2S气体水合物分配系数从18.71减小到17.32,减小幅度不大。H2S分子主要填充小的气体水合物空腔,其填充率为0.51。结果表明,当C3H8的浓度从0 mol %增加到3.50 mol %时,研究气体混合物的解离压力从2.33 MPa显著降低到1.01 MPa。综上所述,高浓度的C3H8并不会导致天然气水合物相中H2S浓度的显著下降,而是由于水合物形成压力较低而提高了该技术的能效。
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引用次数: 0
Periodic Flows in a Concentration-Stratified Incompressible Viscous Fluid 浓度分层不可压缩粘性流体中的周期性流动
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-10-14 DOI: 10.1134/S0040579525601207
A. A. Ochirov

An approximate solution that describes the large-scale wave and fine-structured ligament components of periodic flows with a positive definite frequency of ({{omega }} > 0) is constructed based on the fundamental system of hydrodynamic equations in the linear approximation. The solutions are obtained in the two-dimensional approximation of an incompressible uniformly stratified fluid with allowance for the uneven distribution of salinity.

基于线性近似的水动力基本方程组,构造了描述频率为({{omega }} > 0)的周期流的大尺度波和精细结构韧带分量的近似解。这些解是在考虑了盐度分布不均匀的不可压缩均匀分层流体的二维近似中得到的。
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引用次数: 0
Application of Fractal Analysis to Characterize the Contact Melting Process in a Bimetallic Cu–Ag Nanolayer 应用分形分析表征双金属Cu-Ag纳米层接触熔化过程
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-10-14 DOI: 10.1134/S0040579525601773
V. M. Samsonov, N. B. Kuzmin, I. V. Talyzin, N. Yu. Sdobnyakov, P. M. Pakhomov, P. V. Komarov

The contact melting of the Cu–Ag bimetallic nanolayer is simulated using full-atom molecular dynamics. The resulting system is of the eutectic type. Fractal analysis is used to control the change of its internal state. The fractal dimension is evaluated using the box-counting method. The analysis of the evolution of the fractal dimension of the nanolayer thickness partition sections over time shows that this characteristic well reflects the evolution of the main structural motifs of the studied system.

采用全原子分子动力学方法模拟了Cu-Ag双金属纳米层的接触熔化过程。所得体系为共晶型。分形分析用于控制其内部状态的变化。采用盒计数法对分形维数进行评估。分析了纳米层厚度分区的分形维数随时间的变化,表明该特征很好地反映了所研究体系主要结构基元的演变。
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引用次数: 0
Response of Ni(II) Bonds to Stretching Deformations of Ni(II)-Pyridinedicarboxamide Crystal Ni(II)键对Ni(II)-吡啶二甲酰胺晶体拉伸变形的响应
IF 0.6 4区 工程技术 Q4 ENGINEERING, CHEMICAL Pub Date : 2025-10-14 DOI: 10.1134/S0040579525601761
Yu. V. Matveychuk, E. V. Bartashevich

A theoretical study of coordination and noncovalent bonds properties was performed by modeling uniaxial mechanical deformation of the crystal cell of bis(2-N,6-N-dibutylpyridin-2,6-dicarboxamide)nickel(II) dichloride. Stretching deformation of the crystal structure along its crystallographic axes was modeled using the 3-corrected Hartree–Fock method with semiempirical corrections for weak interactions (the Grimme dispersion correction D3, basis set superposition error removal by atom-pairwise geometrical counterpoise correction, gCP, and correction for short-range basis set incompleteness effects, SRB) with periodic boundary conditions. The geometry of the bis(2-N,6-N-dibutylpyridin-2,6-dicarboxamide) complex demonstrates high stability under increased deformation. Analysis of bond lengths and dihedral angles within the metal complex revealed only minor changes; in particular, the bond length change was 4.3% for N–Ni–N and 5.4% for Ni–O. Straightening of one N-butylamine chain conformation was observed under high stretching deformation of the crystal cell (7–8 Å), based on analysis of dihedral angles and distances between specific atoms of the N-butylamine chain, supporting the hypothesis of a forced and twisted conformation state of bis(2-N,6-N-dibutylpyridin-2,6-dicarboxamide). At the final deformation steps (8–10 Å), a cavity and a crack appeared due to shifts of neighboring metal complexes relative to each other, affecting the location of chloride ions. Cavities and cracks formed regardless of the axis along which the tensile deformation was modeled, indicating that the crystal exhibits brittleness rather than elasticity.

通过模拟二(2-N,6- n-二丁基吡啶-2,6-二甲酰胺)二氯化镍晶胞的单轴力学变形,对其配位和非共价键性质进行了理论研究。采用具有周期性边界条件的3-校正Hartree-Fock方法,对弱相互作用进行半经验校正(grime色散校正D3,原子对几何平衡校正基集叠加误差去除,gCP和短程基集不完备效应校正,SRB),对晶体结构沿其晶体轴的拉伸变形进行建模。双(2-N,6- n-二丁基吡啶-2,6-二甲酰胺)配合物的几何形状显示出在增加变形下的高稳定性。金属配合物的键长和二面角分析显示只有微小的变化;其中,N-Ni-N键长变化幅度为4.3%,Ni-O键长变化幅度为5.4%。基于对n-丁胺链上特定原子之间的二面角和距离的分析,在高拉伸变形下,观察到一个n-丁胺链的构象发生了矫直(7-8 Å),支持了双(2-N,6- n-二丁基吡啶-2,6-二甲酰胺)的强迫和扭曲构象的假设。在最后的变形阶段(8-10 Å),由于相邻金属配合物的相对位移,出现了空洞和裂纹,影响了氯离子的位置。无论拉伸变形沿哪个轴建模,都会形成空洞和裂纹,这表明晶体表现出脆性而不是弹性。
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Theoretical Foundations of Chemical Engineering
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