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Nonlinear Theory of the Growth of New Phase Particles in Supercooled Metal Melts 过冷金属熔体中新相粒子生长的非线性理论
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701619
M. V. Dudorov, A. D. Drozin, V. E. Roshchin, G. P. Vyatkin

A new variational theory of the growth of particles of a new phase in supercooled multicomponent melts is developed. The crystallization of supercooled metal melts is characterized by various nonlinear effects on the surface of a growing crystal. A new variational means of nonequilibrium thermodynamics is developed to consider such effects, based on the principle of minimum entropy production. The approach allows the growth of an embryo of a new phase to be considered by allowing for the interrelated influence of thermal and diffusion processes, along with non-stationary effects associated with deviations from the local equilibrium on the surface of the growing embryo. The transfer of components across the phase boundary is described in the form of chemical reactions. An advantage of the theory is the possibility of obtaining a generalized theoretical description of nonlinear effects on the crystal’s surface. Expressions of crystal growth are given for different types of multicomponent metal systems to demonstrate the use of the approach.

提出了过冷多组分熔体中新相颗粒生长的新变分理论。过冷金属熔体结晶的特点是晶体生长表面的各种非线性效应。根据最小熵产生原理,开发了一种新的非平衡热力学变分方法来考虑这种效应。这种方法允许考虑热和扩散过程的相互影响,以及与偏离生长胚表面局部平衡有关的非稳态效应,从而考虑新相胚的生长。以化学反应的形式描述了跨相界的成分转移。该理论的一个优点是可以对晶体表面的非线性效应进行广义的理论描述。我们给出了不同类型多组分金属体系的晶体生长表达式,以演示该方法的应用。
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引用次数: 0
Temperature and Enthalpy of Fusion of Nanooxides UO2 and ThO2 of Different Morphologies 不同形态的纳米氧化物 UO2 和 ThO2 的温度和熔焓
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701772
A. P. Chernyshev

The dependence of the melting temperature and enthalpy of fusion on the characteristic size and morphology of nanoobjects consisting of UO2 and ThO2 was studied by the thermodynamic method. The influence of the characteristic size and morphology on the enthalpy of fusion and melting temperature of UO2 and ThO2 nanoobjects becomes noticeable when their characteristic size is less than 20 nm. The melting point abruptly decreases when the characteristic size of nanoparticles, nanowires, and thin films of UO2 and ThO2 is less than 5, 4, and 3 nm, respectively. The size effect decreases in a sequence: spherical nanoparticles–nanowires–thin films in all cases. The size effect also decreases when individual UO2 and ThO2 nanoparticles are combined into nanostructured nanoobjects. The results of calculations obtained in the present study are in good agreement with the results of calculations obtained by molecular dynamics and experimental data available in the literature.

利用热力学方法研究了由二氧化铀和二氧化硫组成的纳米物体的熔化温度和熔化焓与特征尺寸和形态的关系。当二氧 化铀和二氧化硫纳米物体的特征尺寸小于 20 纳米时,它们的特征尺寸和形态对其熔化焓和熔化温度的影响变得明显。当二氧 化铀和二氧化硫的纳米颗粒、纳米线和薄膜的特征尺寸分别小于 5 纳米、4 纳米和 3 纳米时,熔点会突然降低。尺寸效应依次减小:球形纳米颗粒-纳米线-薄膜。当单个二氧化钛和二氧化硫纳米粒子组合成纳米结构的纳米物体时,尺寸效应也会减小。本研究的计算结果与分子动力学计算结果和文献中的实验数据非常吻合。
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引用次数: 0
Effect of Crystallographic Orientation on the Inhibition Behavior of 1,5-Naphthalenediol on Pure Aluminum 晶体取向对 1,5-萘二醇在纯铝上抑制行为的影响
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701826
Yang Yang, Haoyao Zhou, Guanmou Zhou, Xulin Yang, Yu Chen

Crystallographic orientation is an important factor to affect the inhibition performance of metal materials, while the influence of crystallographic orientation of the pure aluminum metal on the electrochemical noise features during inhibition process is still unclear. In the present work, the inhibition behavior of 1,5-naphthalenediol on pure aluminum with different crystallographic orientations has been investigated using electrochemical techniques as well as some surface characterizations. Electrochemical impedance spectroscopy (EIS) results indicated that the pure aluminum specimen with (111) crystallographic orientation presented the highest corrosion resistance. The value of noise resistance calculated from electrochemical potential and current noise was positively correlated to the charge transfer resistance (Rct) from EIS results. The parameter of corrosion energy (Ec) proposed from wavelet analysis of electrochemical noise data revealed an oppositely variation trend to Rct with different crystallographic orientations. This observation was further confirmed by the X-ray photoelectron spectroscopy measurements. Lower Ec corresponded to stronger adsorption of inhibitors and Ec can be utilized as a potential criterion to estimate the corrosion rate and eventually ascertain the effect of crystallographic orientation on the inhibition performance.

晶体取向是影响金属材料抑制性能的一个重要因素,而纯铝金属的晶体取向对抑制过程中电化学噪声特征的影响尚不清楚。本研究利用电化学技术和一些表面特征研究了 1,5-萘二醇对不同晶体取向的纯铝的抑制行为。电化学阻抗谱(EIS)结果表明,晶体取向为(111)的纯铝试样具有最高的耐腐蚀性。根据电化学电位和电流噪声计算出的噪声阻抗值与 EIS 结果中的电荷转移电阻 (Rct) 呈正相关。通过对电化学噪声数据进行小波分析得出的腐蚀能量参数(Ec)显示,不同晶体取向的 Rct 呈反向变化趋势。X 射线光电子能谱测量进一步证实了这一观察结果。Ec 能越低,抑制剂的吸附力就越强,Ec 能可用作估算腐蚀速率的潜在标准,并最终确定晶体取向对抑制性能的影响。
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引用次数: 0
Physical Chemistry of Solvation/Association in the Algal Cellulose/Nanocellulose–DMAA/LiCl System 藻类纤维素/纳米纤维素-DMAA/氯化锂体系中的溶解/结合物理化学研究
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701760
K. G. Bogolitsyn, A. E. Parshina, D. A. Polomarchuk

A rheological study of solvation of algal cellulose and nanocellulose in dimethylacetamide with a lithium chloride addition as one of priority direct solvents has been performed. It was established that algal cellulose in solution can form spatial structures—cationic complexes with dimethylacetamide stabilized by chlorine anions. The activation energy of this process is 29.4–42.8 kJ/mol. The concentration dependence of viscosity indicates the presence of association interactions, which are most pronounced at a cellulose/nanocellulose concentration of >1.5% in solution. It was determined by rotational viscometry that 2.0% algal cellulose/nanocellulose solutions have pseudoplastic properties. The solutions are promising raw materials for the production of nonwoven materials and hydro/aerogels for biomedical use.

研究人员对海藻纤维素和纳米纤维素在二甲基乙酰胺中的溶解进行了流变学研究,氯化锂是优先直接溶剂之一。结果表明,溶液中的海藻纤维素可与二甲基乙酰胺形成空间结构-阳离子络合物,并由氯阴离子稳定。这一过程的活化能为 29.4-42.8 kJ/mol。粘度的浓度依赖性表明存在关联相互作用,在溶液中纤维素/纳米纤维素浓度为 1.5%时,这种作用最为明显。通过旋转粘度计测定,2.0% 的海藻纤维素/纳米纤维素溶液具有假塑性。这些溶液是生产生物医学用无纺布材料和水凝胶/气凝胶的理想原料。
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引用次数: 0
Physicochemical Experiments of Polysorbate 80 with Organic and Inorganic Additives in an Aqueous Solution 聚山梨醇酯 80 与有机和无机添加剂在水溶液中的物理化学实验
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701711
Nikunj Dave, Riddhi Joshi, Tejas Joshi

Aqueous solutions of nonionic surfactants behave differently than those of ionic surfactants. Micellar properties and structural characterization of Polysorbate 80 (commonly known as Tween 80) were investigated in the presence of different additives at different temperatures (303–323 K) by using cloud point (CP), densitometry, and viscometry techniques. Nonionic surfactant shows the optimum effect when used near their CP, as the presence of additives strongly influences them. The compounds or additives that break the structure of water will increase the CP, while those that help to build the water structure show a decrease in the CP. Adding ester, urea, and carbohydrates decreases the CP of Polysorbate 80, while alcohol and thiourea show the opposite trend. Density and viscosity measurements of Polysorbate 80 in the presence of monovalent salts (NaX, X = Cl, Br, ({text{NO}}_{3}^{ - }), and salicylate) confirmed the change in molecular structure.

非离子表面活性剂的水溶液与离子表面活性剂的水溶液表现不同。通过使用浊点(CP)、密度计和粘度计技术,研究了聚山梨醇酯 80(俗称吐温 80)在不同添加剂存在、不同温度(303-323 K)下的微胶囊特性和结构特征。非离子表面活性剂在浊点附近使用时显示出最佳效果,因为添加剂的存在对其有很大影响。破坏水的结构的化合物或添加剂会增加 CP 值,而有助于建立水的结构的化合物或添加剂则会降低 CP 值。添加酯类、尿素和碳水化合物会降低聚山梨醇酯 80 的 CP 值,而酒精和硫脲则呈现相反的趋势。聚山梨酯 80 在一价盐(NaX,X = Cl-、Br-、({text{NO}}_{3}^{ - }) 和水杨酸盐)存在下的密度和粘度测量证实了分子结构的变化。
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引用次数: 0
Determination of the Dipole Moment Variation Upon Excitation in the Chromophore of Green Fluorescent Protein From Molecular Dynamic Trajectories with QM/MM Potentials Using Machine Learning Methods 利用机器学习方法从 QM/MM 电位分子动力学轨迹确定绿色荧光蛋白发色团激发时的偶极矩变化
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701796
T. M. Zakharova, A. M. Kulakova, M. A. Krinitsky, M. I. Varentsov, M. G. Khrenova

Quantum and molecular mechanics (QM/MM) potentials are used to calculate molecular dynamics trajectories for the EYFP protein of the green fluorescent protein family. Machine learning models are constructed to establish the relationship between the geometric parameters of the chromophore in the frame of its trajectory and the properties of its electronic excitation. It is shown that it is not enough to use only bridging bonds between the phenyl and imidazolidone fragments of the chromophore as a geometric parameter, and at least two more neighboring bonds must be added to the model. The proposed models allow determination of the dipole moment variation upon excitation with an average error of 0.11 a.u.

量子力学和分子力学(QM/MM)势用于计算绿色荧光蛋白家族中 EYFP 蛋白的分子动力学轨迹。建立了机器学习模型,以确定发色团在其轨迹框架内的几何参数与其电子激发特性之间的关系。研究表明,仅使用发色团的苯基和咪唑烷酮片段之间的桥键作为几何参数是不够的,还必须在模型中增加至少两个邻接键。所提出的模型可以确定激发时偶极矩的变化,平均误差为 0.11 a.u。
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引用次数: 0
Study of Binary Mixtures of Glycerol with N,N-Dimethylformamide, Ethylene Glycol, and Formamide at 293.15 K 在 293.15 K 下研究甘油与 N,N-二甲基甲酰胺、乙二醇和甲酰胺的二元混合物
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701668
A. V. Navarkhele, V. V. Navarkhele

Thermophysical properties like densities, refractive indices, and static dielectric constants have been measured for the binary mixtures of glycerol (GY) with N,N-dimethylformamide (DMF), ethylene glycol (ELG) and formamide (FMD) over entire concentration range at 293.15 K. From experimental data various related and excess properties were determined and reported for the binary systems. The results show that, the dielectric constant decreases for GY + DMF, GY + ELG and increases for GY + FMD mixtures. The densities and refractive indices of the studied systems decrease over the entire mole fraction range at the studied temperature. From results of related and excess properties various molecular interactions, hydrogen bonding, structural effects and other possible interactions between unlike and like molecules of the binary systems were discussed.

在 293.15 K 的整个浓度范围内,测量了甘油(GY)与 N,N-二甲基甲酰胺(DMF)、乙二醇(ELG)和甲酰胺(FMD)的二元混合物的热物理性质,如密度、折射率和静态介电常数。结果表明,GY + DMF、GY + ELG 的介电常数降低,而 GY + FMD 混合物的介电常数升高。在所研究的温度下,所研究体系的密度和折射率在整个分子分数范围内均有所下降。根据相关特性和过剩特性的结果,讨论了二元体系中不同分子和同类分子之间的各种分子相互作用、氢键、结构效应和其他可能的相互作用。
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引用次数: 0
Effect of Molecular Iodine on the Electrophoretic Properties of Suspensions for Electrophoretic Deposition 分子碘对电泳沉积悬浮液电泳特性的影响
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701851
E. G. Kalinina, D. S. Rusakova, T. V. Terziyan

The authors explore the electrokinetic properties and electrophoretic deposition (EPD) of non-aqueous suspensions of samarium-doped cerium dioxide Ce0.8Sm0.2O1.9 (SDC) with added molecular iodine at concentrations of 0 to 1 g/L. The study reveals an inversion of zeta potential in the SDC suspension as the concentration of iodine rises. Notable cathodic deposition is observed under EPD conditions in a suspension with 10 g/L of SDC and 1 g/L of added iodine at voltages above the threshold value (6 V), despite a negative zeta potential of −5.9 mV measured electroacoustically. Findings suggest a potential interpretation related to overcompensating for the charge in the suspension, due to high concentrations of co-ions and counterions within a double electric layer (DEL).

作者探索了添加分子碘的掺钐二氧化铈 Ce0.8Sm0.2O1.9 (SDC)非水悬浮液(浓度为 0 至 1 克/升)的电动特性和电泳沉积 (EPD)。研究表明,随着碘浓度的增加,SDC 悬浮液中的 zeta 电位会发生反转。在 EPD 条件下,在含有 10 g/L SDC 和 1 g/L 添加碘的悬浮液中,尽管电声测量的负 zeta 电位为 -5.9 mV,但在电压高于阈值(6 V)时仍观察到明显的阴极沉积。研究结果表明,这可能与悬浮液中的电荷补偿过度有关,因为双电层(DEL)中的共离子和反离子浓度较高。
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引用次数: 0
Thermodynamics of Solvation of Silver(I) Ion in Nonaqueous Solvents 银(I)离子在非水溶剂中的溶解热力学
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701644
I. A. Kuz’mina, M. A. Kovanova

The Gibbs energies of the transfer of the silver(I) ion from methanol (MeOH) to dimethyl sulfoxide (DMSO) and from ethanol (EtOH) to N,N-dimethylformamide (DMF) were determined by potentio-metry. Our own and literature data on the thermodynamic characteristics of the transfer of Ag+ from alcohols (S1) to aprotic (S2) solvents were summarized and analyzed. It has been established that the replacement of amphoteric solvents with aprotic ones leads to significantly increased solvation of the silver(I) ion. The enthalpy contribution to the Gibbs energy of ion transfer in the case of the replacement (S1 → S2) is dominant. The strengthening of solvate complexes of Ag+ with solvent in the case of the replacement of S1 by S2 is caused mainly by an increase in the electron donor-acceptor (EDA) interactions due to a decrease in the acidity of solvents.

通过电位测定法测定了银离子从甲醇(MeOH)转移到二甲基亚砜(DMSO)和从乙醇(EtOH)转移到 N,N-二甲基甲酰胺(DMF)的吉布斯能。总结并分析了我们自己和文献中关于 Ag+ 从醇类(S1)转移到非沸腾(S2)溶剂的热力学特性的数据。结果表明,将两性溶剂替换为非沸腾溶剂会显著提高银离子的溶解度。在置换(S1 → S2)的情况下,离子转移的吉布斯能的焓贡献占主导地位。在 S1 被 S2 取代的情况下,Ag+ 与溶剂的溶解络合物的增强主要是由于溶剂酸性的降低导致电子供体-受体(EDA)相互作用的增加。
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引用次数: 0
Synthesis, Microstructure, and Properties of NaNbO3–LiNbO3 LiF-Doped Ceramics 掺杂 LiF 的 NaNbO3-LiNbO3 陶瓷的合成、微观结构和性能
IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1134/S0036024424701747
G. M. Kaleva, E. D. Politova, S. A. Ivanov, A. V. Mosunov, S. Yu. Stefanovich, N. V. Sadovskaya

Single phase ceramic samples of new compositions (1 − x)NaNbO3хLiNbO3 (x = 0; 0.05; 0.10; 0.15), modified with a LiF additive, are prepared through solid state reactions, and their crystal structure, microstructure and dielectric and nonlinear optical properties are studied. A drop from 108.1 to 42.8 nm of the volume-weighted crystallite size distribution function corresponding to coherent scattering regions is observed. A rise in the temperature of phase transitions and a weakening of nonlinear optical properties are revealed as the concentration of Li cations grows.

通过固态反应制备了新成分 (1 - x)NaNbO3 - хLiNbO3 (x = 0; 0.05; 0.10; 0.15) 的单相陶瓷样品,并对其晶体结构、微观结构、介电和非线性光学特性进行了研究。观察到与相干散射区域相对应的体积加权晶粒尺寸分布函数从 108.1 纳米下降到 42.8 纳米。随着锂阳离子浓度的增加,相变温度升高,非线性光学特性减弱。
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引用次数: 0
期刊
Russian Journal of Physical Chemistry A
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