Pub Date : 2024-07-02DOI: 10.1134/s003602442470016x
E. G. Chepaikin, S. I. Pomogailo, O. P. Tkachenko, E. V. Shuvalova, L. M. Kustov, V. N. Borshch, E. I. Knerel’man, D. A. Pomogailo
Abstract
Nanocomposite materials based on palladium, copper(I) oxide, and magnetite nanoparticles embedded in a nanocellulose matrix by precipitation and coprecipitation methods were obtained in situ and ex situ from solutions of the salts of the corresponding metals. Studies of the characteristics of the resulting composites using Fourier transform IR spectroscopy, X-ray diffraction, SEM, and TEM showed that the encapsulated nanoparticles have an insignificant effect on the morphology and structure of nanofibrillar cellulose. The catalytic properties of the nanocomposites were tested in the hydrogenation of nitrobenzene.
{"title":"Synthesis, Structure, and Catalytic Properties of Nanocomposites Based on Palladium, Copper(I) Oxide, and Magnetite Nanoparticles Embedded in a Nanocellulose Matrix","authors":"E. G. Chepaikin, S. I. Pomogailo, O. P. Tkachenko, E. V. Shuvalova, L. M. Kustov, V. N. Borshch, E. I. Knerel’man, D. A. Pomogailo","doi":"10.1134/s003602442470016x","DOIUrl":"https://doi.org/10.1134/s003602442470016x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Nanocomposite materials based on palladium, copper(I) oxide, and magnetite nanoparticles embedded in a nanocellulose matrix by precipitation and coprecipitation methods were obtained in situ and ex situ from solutions of the salts of the corresponding metals. Studies of the characteristics of the resulting composites using Fourier transform IR spectroscopy, X-ray diffraction, SEM, and TEM showed that the encapsulated nanoparticles have an insignificant effect on the morphology and structure of nanofibrillar cellulose. The catalytic properties of the nanocomposites were tested in the hydrogenation of nitrobenzene.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700328
P. A. Shcheglov, D. A. Samsonov, A. B. Pavlenkov, Yu. M. Sidorov, T. L. Kulova, A. M. Skundin
Abstract
The discharge of the zinc–perchloric acid–lead dioxide electrochemical system at temperatures from –50 to +50°C was studied. Zinc coatings, including those subjected to chromate passivation, can be used as anode materials for fast-activated reserve chemical power sources. The tests of pilot batches confirmed that the power sources met the activation time requirements (no more than 50 ms). The power sources of the given system are characterized by increased discharge voltage (the maximum voltage of one cell is 2.12–2.44 V) compared with that of the lead–perchloric acid–lead dioxide system (1.50–1.86 V). The disadvantages of the zinc–perchloric acid–lead dioxide system were revealed: instability of discharge characteristics and possible cell polarity reversal as a result of side reactions, which may have a significant negative impact on the reliability of reserve power sources.
{"title":"Use of Zinc Coatings As Anode Materials in Electrochemical System with Perchloric Acid and Lead Dioxide for Fast-Activated Reserve Chemical Power Sources","authors":"P. A. Shcheglov, D. A. Samsonov, A. B. Pavlenkov, Yu. M. Sidorov, T. L. Kulova, A. M. Skundin","doi":"10.1134/s0036024424700328","DOIUrl":"https://doi.org/10.1134/s0036024424700328","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The discharge of the zinc–perchloric acid–lead dioxide electrochemical system at temperatures from –50 to +50°C was studied. Zinc coatings, including those subjected to chromate passivation, can be used as anode materials for fast-activated reserve chemical power sources. The tests of pilot batches confirmed that the power sources met the activation time requirements (no more than 50 ms). The power sources of the given system are characterized by increased discharge voltage (the maximum voltage of one cell is 2.12–2.44 V) compared with that of the lead–perchloric acid–lead dioxide system (1.50–1.86 V). The disadvantages of the zinc–perchloric acid–lead dioxide system were revealed: instability of discharge characteristics and possible cell polarity reversal as a result of side reactions, which may have a significant negative impact on the reliability of reserve power sources.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700249
E. V. Votyakov, Yu. K. Tovbin
Abstract—
The effects of indirect correlations between the nearest adsorbed particles attracting each other on the rates of the elementary adsorption and desorption stages were studied. The calculation was performed within the framework of the theory of absolute reaction rates, including the difference between the interactions of particles in the ground states and the activated complex of the stage in the transition state. The local particle distributions were calculated within the framework of the cluster variation method (CVM), which allows us to go beyond the quasichemical approximation (QCA), reflecting the effects of only direct correlations or an isolated pair (2 × 1) in CVM terminology. The isothermal concentration dependences of the adsorption and desorption rates of adsorbed particles on the homogeneous (100) flat face, as well as the thermal desorption spectra, were calculated. The rates calculated for some simplest basic clusters (2 × 2, k1s, 3 × 3, 3 × 4) were compared with those calculated in QCA. At temperatures below the condensation temperature of the adsorbate, the effects of separation of the latter into two coexisting phases were taken into account. Inclusion of indirect correlations in calculation for increased basic cluster sizes leads to quantitative differences between the given cluster approximation and QCA, while the type of the concentration dependence of the adsorption/desorption rate and the thermal desorption spectrum remains qualitatively unchanged.
{"title":"Effects of Indirect Correlations between Attracted Particles on the Adsorption and Desorption Rates during Physical Adsorption","authors":"E. V. Votyakov, Yu. K. Tovbin","doi":"10.1134/s0036024424700249","DOIUrl":"https://doi.org/10.1134/s0036024424700249","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract—</h3><p>The effects of indirect correlations between the nearest adsorbed particles attracting each other on the rates of the elementary adsorption and desorption stages were studied. The calculation was performed within the framework of the theory of absolute reaction rates, including the difference between the interactions of particles in the ground states and the activated complex of the stage in the transition state. The local particle distributions were calculated within the framework of the cluster variation method (CVM), which allows us to go beyond the quasichemical approximation (QCA), reflecting the effects of only direct correlations or an isolated pair (2 × 1) in CVM terminology. The isothermal concentration dependences of the adsorption and desorption rates of adsorbed particles on the homogeneous (100) flat face, as well as the thermal desorption spectra, were calculated. The rates calculated for some simplest basic clusters (2 × 2, <i>k</i>1<i>s</i>, 3 × 3, 3 × 4) were compared with those calculated in QCA. At temperatures below the condensation temperature of the adsorbate, the effects of separation of the latter into two coexisting phases were taken into account. Inclusion of indirect correlations in calculation for increased basic cluster sizes leads to quantitative differences between the given cluster approximation and QCA, while the type of the concentration dependence of the adsorption/desorption rate and the thermal desorption spectrum remains qualitatively unchanged.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700213
Nosrat Madadi Mahani, Sayed Zia Mohammadi
Abstract
ONIOM2 approach put together molecular dynamics simulations and molecular docking was conducted to the investigation of the interaction of some the novel azaspironenone derivatives with Caspase-3 protein. The active sites of the protein that resulted from molecular docking are applied for computations of ONIOM2 and molecular dynamics. The best pose of the configuration of studied azaspironenone derivatives in the active sites of Caspase-3 protein results in negative binding energies. Also, the stability of the compounds was confirmed by ONIOM2 calculations. The data showed that the residues of Gly94, Thr34, and Cys135 participated in the formation of hydrogen bonds. In addition, MD simulation was done on the stable complexes with high binding energy to recognize the structural changes on azaspironenone derivatives-Caspase-3 protein complexes. The silico studies illustrated that the properties of docking of azaspironenone derivatives could be used as a potential therapeutic agent against the A549 human lung cancer cells.
{"title":"Evaluation of the Effects of Novel 1-Oxa-4-azaspironenone Derivatives with Antitumor Activity: Quantum Mechanics/Molecular Mechanics, Molecular Docking, and Molecular Dynamics Simulation Studies","authors":"Nosrat Madadi Mahani, Sayed Zia Mohammadi","doi":"10.1134/s0036024424700213","DOIUrl":"https://doi.org/10.1134/s0036024424700213","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>ONIOM2 approach put together molecular dynamics simulations and molecular docking was conducted to the investigation of the interaction of some the novel azaspironenone derivatives with Caspase-3 protein. The active sites of the protein that resulted from molecular docking are applied for computations of ONIOM2 and molecular dynamics. The best pose of the configuration of studied azaspironenone derivatives in the active sites of Caspase-3 protein results in negative binding energies. Also, the stability of the compounds was confirmed by ONIOM2 calculations. The data showed that the residues of Gly94, Thr34, and Cys135 participated in the formation of hydrogen bonds. In addition, MD simulation was done on the stable complexes with high binding energy to recognize the structural changes on azaspironenone derivatives-Caspase-3 protein complexes. The silico studies illustrated that the properties of docking of azaspironenone derivatives could be used as a potential therapeutic agent against the A549 human lung cancer cells.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s003602442470002x
D. M. Plastinina, A. S. Lipskaya, E. N. Chesnokov
Abstract
We measured the integral intensities of the rotational lines of the C2HD molecule in the band of the first overtone (2, 0, 0, 0, 0) and the combination tone (1, 0, 1, 0, 1) in the range of P(3)–P(17) and R(0)‒R(33). For the (2, 0, 0, 0, 0) overtone, the usual distribution of intensities along the lines of the P- and R-branches is observed. For the combination tone (1, 0, 1, 0, 1), a non-standard intensity distribution is observed, which has a sharp dip at J < 6 for both the P- and R-branches. This phenomenon is explained by the drawing of intensity from the overtone (2, 0, 0, 0, 0) by the combination tone due to intramolecular Coriolis interaction. At small J, the Coriolis interaction becomes insufficient for effective mixing of states and the effect of intensity drawing disappears.
摘要 我们测量了 C2HD 分子在 P(3)-P(17) 和 R(0)-R(33) 范围内第一泛音 (2, 0, 0, 0) 和组合音 (1, 0, 1, 0, 1) 波段的旋转线积分强度。对于（2，0，0，0，0）泛音，可以观察到沿 P 支和 R 支线的通常强度分布。对于组合音（1, 0, 1, 0, 1），观察到的是一种非标准的强度分布，在 P 支和 R 支的 J < 6 处有一个急剧的凹陷。这一现象的原因是分子内科里奥利相互作用导致的组合音从泛音（2，0，0，0，0）中吸取了强度。当 J 较小的时候，科里奥利相互作用不足以实现有效的混合状态，强度汲取的效果也就消失了。
{"title":"Integrated Intensities of the Main Absorption Band of С2HD in the 6530–6627 cm–1 Region","authors":"D. M. Plastinina, A. S. Lipskaya, E. N. Chesnokov","doi":"10.1134/s003602442470002x","DOIUrl":"https://doi.org/10.1134/s003602442470002x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>We measured the integral intensities of the rotational lines of the C<sub>2</sub>HD molecule in the band of the first overtone (2, 0, 0, 0, 0) and the combination tone (1, 0, 1, 0, 1) in the range of P(3)–P(17) and R(0)‒R(33). For the (2, 0, 0, 0, 0) overtone, the usual distribution of intensities along the lines of the P- and R-branches is observed. For the combination tone (1, 0, 1, 0, 1), a non-standard intensity distribution is observed, which has a sharp dip at <i>J</i> < 6 for both the P- and R-branches. This phenomenon is explained by the drawing of intensity from the overtone (2, 0, 0, 0, 0) by the combination tone due to intramolecular Coriolis interaction. At small <i>J</i>, the Coriolis interaction becomes insufficient for effective mixing of states and the effect of intensity drawing disappears.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700079
S. F. Timashev
Abstract
The present study demonstrates that the mechanism of initiation of low-energy nuclear chemical processes under conditions of low-temperature non-equilibrium deuterium and protium-containing glow discharge plasma is similar to the previously studied cumulative mechanism of initiation of nuclear processes in the collision of relativistic particles (protons) with target atomic nuclei. This process results in the formation of high-energy products that significantly exceed the kinematically resolved region in the pulse space for two-particle collisions “nucleus–target’s nucleus.” The cumulative effect in this case is associated with the initiation of non-nucleonic metastable excitations in nuclear matter during relativistic collisions leading to the formation of a group of quarks from different nucleons within the nucleus. In low-energy nuclear chemical processes, the initiation of quark-cumulative processes in nuclear matter occurs through interaction of nuclei with electrons with high kinetic energies on a chemical scale, typically Ee ~ 3–5 eV. Experiments and available literature data suggest that the metastable excitations of nuclear matter containing three “free” quarks during such collisions are associated with quark-cumulative effects, leading to the radioactive α- and β-decay of elements. This phenomenon is observed during laser ablation of metals in aqueous media containing radioactive elements and in the artificial radioactivity of initially non-radioactive isotopes in cathodes exposed to low-temperature non-equilibrium deuterium- and protium-containing plasma flows during glow discharge.
摘要 本研究表明，在低温非平衡含氘和氕的辉光放电等离子体条件下，低能核化学过程的启动机制与先前研究的相对论粒子（质子）与靶原子核碰撞中核过程的累积启动机制类似。这一过程形成的高能产物大大超出了 "原子核-靶核 "双粒子碰撞脉冲空间的运动学分辨区域。在这种情况下，累积效应与相对论碰撞期间核物质中的非核可转移激发有关，导致核内不同核子形成一组夸克。在低能核化学过程中，核物质中夸克累积过程的启动是通过原子核与具有化学尺度高动能（通常为 Ee ~ 3-5 eV）的电子相互作用而发生的。实验和现有文献数据表明，含有三个 "自由 "夸克的核物质在这种碰撞中的陨落激发与夸克累积效应有关，导致元素的放射性α和β衰变。在含有放射性元素的水介质中对金属进行激光烧蚀的过程中，以及在辉光放电过程中暴露于低温非平衡含氘和氕等离子体流的阴极中的初始非放射性同位素的人工放射性中，都可以观察到这种现象。
{"title":"Non-Nucleon Metastable Excitations in Nuclear Matter and e– Catalysis As a Quark-Cumulative Mechanism for Initiating Low-Energy Nuclear Chemical Processes: Phenomenology","authors":"S. F. Timashev","doi":"10.1134/s0036024424700079","DOIUrl":"https://doi.org/10.1134/s0036024424700079","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The present study demonstrates that the mechanism of initiation of low-energy nuclear chemical processes under conditions of low-temperature non-equilibrium deuterium and protium-containing glow discharge plasma is similar to the previously studied cumulative mechanism of initiation of nuclear processes in the collision of relativistic particles (protons) with target atomic nuclei. This process results in the formation of high-energy products that significantly exceed the kinematically resolved region in the pulse space for two-particle collisions “nucleus–target’s nucleus.” The cumulative effect in this case is associated with the initiation of non-nucleonic metastable excitations in nuclear matter during relativistic collisions leading to the formation of a group of quarks from different nucleons within the nucleus. In low-energy nuclear chemical processes, the initiation of quark-cumulative processes in nuclear matter occurs through interaction of nuclei with electrons with high kinetic energies on a chemical scale, typically <i>E</i><sub><i>e</i></sub> ~ 3–5 eV. Experiments and available literature data suggest that the metastable excitations of nuclear matter containing three “free” quarks during such collisions are associated with quark-cumulative effects, leading to the radioactive α- and β-decay of elements. This phenomenon is observed during laser ablation of metals in aqueous media containing radioactive elements and in the artificial radioactivity of initially non-radioactive isotopes in cathodes exposed to low-temperature non-equilibrium deuterium- and protium-containing plasma flows during glow discharge.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700195
Li Wang, Hongjing Yu, Wenwen Xia, Li Yao
Abstract
The stability of seven isomers of pentanol was studied by relative energy analysis. The harmonic and anharmonic rates of H2O elimination reactions for the seven pentanol isomers have been computed with the transition states (TS), Rice–Ramsperger–Kassel–Marcus (RRKM) theory and Yao–Lin (YL) method. The investigation results revealed that the anharmonic effect of reaction channels R2, R5, R6, R7, R9, R10 was more pronounced, and this effect was too obvious to be ignored for the pentanol isomers of the H2O elimination reaction system. In addition, the thermodynamic and kinetic parameters for these reaction processes were also presented.
{"title":"Anharmonic Effect Investigation on H2O Elimination Reactions of Pentanols","authors":"Li Wang, Hongjing Yu, Wenwen Xia, Li Yao","doi":"10.1134/s0036024424700195","DOIUrl":"https://doi.org/10.1134/s0036024424700195","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The stability of seven isomers of pentanol was studied by relative energy analysis. The harmonic and anharmonic rates of H<sub>2</sub>O elimination reactions for the seven pentanol isomers have been computed with the transition states (TS), Rice–Ramsperger–Kassel–Marcus (RRKM) theory and Yao–Lin (YL) method. The investigation results revealed that the anharmonic effect of reaction channels R2, R5, R6, R7, R9, R10 was more pronounced, and this effect was too obvious to be ignored for the pentanol isomers of the H<sub>2</sub>O elimination reaction system. In addition, the thermodynamic and kinetic parameters for these reaction processes were also presented.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700110
Jun Wang, Wanli Zhang, Yanliang Zhai, Xianggang Lu, Jian Zhang, Zhijun Li
Abstract
With the depletion of petroleum resources, more and more attention has been paid to the production route of non-oil-based aviation kerosene. Among them, to produce aviation kerosene from synthesis gas (CO and H2) is one of the most promising industrial alternative fuel production routes. The traditional catalyst for making aviation kerosene from syngas is based on iron and cobalt. The process is complicated and cost is high. In this paper, a novel Co/Al-SBA-15-La metal-zeolite catalyst prepared by melt infiltration method has been reported for the direct and highly selective production of aviation kerosene components from syngas (CO and H2). Compared with the catalyst prepared by impregnation method, the Co/Al-SBA-15-La catalyst prepared by melt infiltration method has smaller, highly dispersed CoOx and LaOx nanoparticle size and suitable acidity. Under the optimal loading amount, the conversion of CO can reach 45.8%, and the selectivity of C8–C16 aviation kerosene component can reach 54.0%, which provides a new idea for the industrial production of aviation kerosene.
{"title":"A Well Dispersed Co/Al-SBA-15 Catalyst for Highly Selective Synthesis of Aviation Kerosene from Syngas","authors":"Jun Wang, Wanli Zhang, Yanliang Zhai, Xianggang Lu, Jian Zhang, Zhijun Li","doi":"10.1134/s0036024424700110","DOIUrl":"https://doi.org/10.1134/s0036024424700110","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>With the depletion of petroleum resources, more and more attention has been paid to the production route of non-oil-based aviation kerosene. Among them, to produce aviation kerosene from synthesis gas (CO and H<sub>2</sub>) is one of the most promising industrial alternative fuel production routes. The traditional catalyst for making aviation kerosene from syngas is based on iron and cobalt. The process is complicated and cost is high. In this paper, a novel Co/Al-SBA-15-La metal-zeolite catalyst prepared by melt infiltration method has been reported for the direct and highly selective production of aviation kerosene components from syngas (CO and H<sub>2</sub>). Compared with the catalyst prepared by impregnation method, the Co/Al-SBA-15-La catalyst prepared by melt infiltration method has smaller, highly dispersed CoO<sub><i>x</i></sub> and LaO<sub><i>x</i></sub> nanoparticle size and suitable acidity. Under the optimal loading amount, the conversion of CO can reach 45.8%, and the selectivity of C<sub>8</sub>–C<sub>16</sub> aviation kerosene component can reach 54.0%, which provides a new idea for the industrial production of aviation kerosene.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s003602442470033x
Yuanchao He, Xiaozhen Zhang, Zhimin Ma, Xiaoyu Hou, Bin Pan, Yinan Liu, Xiaorong Wang
Abstract
A polyampholyte was constructed using acrylic acid (AA) and 2-methyl methacrylate ethoxyethyl trimethylammonium chloride (DMC) as monomers by free radical random copolymerization. Through optimization of the synthesis conditions, characterization by Infrared spectroscopy, Thermogravimetric analysis, Differential scanning calorimetry, and construction of a reasonable model for kinetic simulation, the following conclusions were obtained: a ratio of 1 : 1 : 0.26% for AA, DMC, and K2S2O8/NaHSO3 was the best, and the diffusion behavior at room temperature could auto-heal damaged areas. The predicted glass transition temperature value matched well with the experimental value, indicating that the constructed molecular model and computational method could be applied to the study of the structure and properties of similar systems. The electrostatic interaction force was the main driving force for the diffusion process of this type of polymer, and through a microscopic model, it could be observed intuitively that under the traction of electrostatic forces, the molecular chains in the polymer were rearranged and underwent conformational changes, resulting in the reorganization of intermolecular interactions, thereby achieving the repair process of mechanical damage in the polymer network.
{"title":"Synthesis and Kinetic Simulation of Polyampholyte via Free Radical Random Copolymerization","authors":"Yuanchao He, Xiaozhen Zhang, Zhimin Ma, Xiaoyu Hou, Bin Pan, Yinan Liu, Xiaorong Wang","doi":"10.1134/s003602442470033x","DOIUrl":"https://doi.org/10.1134/s003602442470033x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A polyampholyte was constructed using acrylic acid (AA) and 2-methyl methacrylate ethoxyethyl trimethylammonium chloride (DMC) as monomers by free radical random copolymerization. Through optimization of the synthesis conditions, characterization by Infrared spectroscopy, Thermogravimetric analysis, Differential scanning calorimetry, and construction of a reasonable model for kinetic simulation, the following conclusions were obtained: a ratio of 1 <b>:</b> 1 <b>:</b> 0.26% for AA, DMC, and K<sub>2</sub>S<sub>2</sub>O<sub>8</sub>/NaHSO<sub>3</sub> was the best, and the diffusion behavior at room temperature could auto-heal damaged areas. The predicted glass transition temperature value matched well with the experimental value, indicating that the constructed molecular model and computational method could be applied to the study of the structure and properties of similar systems. The electrostatic interaction force was the main driving force for the diffusion process of this type of polymer, and through a microscopic model, it could be observed intuitively that under the traction of electrostatic forces, the molecular chains in the polymer were rearranged and underwent conformational changes, resulting in the reorganization of intermolecular interactions, thereby achieving the repair process of mechanical damage in the polymer network.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141525024","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1134/s0036024424700316
R. Kazemshoar-Duzduzani, A. Mousaviazar, K. Ghani, M. Jafari
Abstract—
Ammonium nitrate (AN) is a well-known energetic material that is used as a chlorine-free oxidizer for substituting the ammonium perchlorate in composite and gas generators propellants. In this work we have utilized ZIF-8 as a well-known Zinc-based zeolitic imidazolate framework, to study the thermal behavior of ammonium nitrate (AN). Different percentages of AN/ZIF-8, i.e., 0.95 : 0.05, 0.9 : 0.1, and 0.85 : 0.15, were prepared by the solvent and mechanical methods, and their phase transition and thermal decomposition have been studied by TG-DSC. To investigate the interactions between AN and ZIF-8, the UV–Vis-DRS, XRD, and FT-IR techniques were used. Our results indicate that ZIF-8, despite its low weight percentage (at least 5 wt %), stabilized the AN up to 125°C and improved its thermal decomposition behavior. In addition, the catalytic combustion of AN/ZIF-8 species showed exothermic peaks. Moreover, the results showed that ZIF-8, due to its Lewis acid-base sites as well as the porous structure, could be stated as an excellent catalyst that improves the thermal decomposition of AN and removes its inappropriate phase transitions.
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