Russian Journal of Physical Chemistry B最新文献_第6页

BN Nanocage as Sensor and Adsorbent for Ochratoxin A: DFT Simulations 氮化硼纳米笼作为赭曲霉毒素A的传感器和吸附剂：DFT模拟

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700307

P. Niknam Rad, M. R. Jalali Sarvestani, S. Arabi

{"title":"BN Nanocage as Sensor and Adsorbent for Ochratoxin A: DFT Simulations","authors":"P. Niknam Rad, M. R. Jalali Sarvestani, S. Arabi","doi":"10.1134/S1990793125700307","DOIUrl":"10.1134/S1990793125700307","url":null,"abstract":"The study diligently explored the potential uses of the BN nanocage (B12N12) as an adsorbent and sensor for Ochratoxin A (OA) through density functional theory calculations. This research assessed the interaction between OA and B12N12 across two configurations to identify the most stable arrangement. The study revealed notable interactions that underscored the practicality, exothermic nature, and spontaneity of these processes, thereby confirming the effectiveness of B12N12 as an adsorbent for OA. Additionally, the research assessed how using water as a solvent and varying temperatures influenced the thermodynamic parameters, finding that these factors had a minimal effect on the reactions. However, it was noted that the interactions were slightly more significant in a vacuum and at lower temperatures. The Frontier Molecular Orbital (FMO) analysis showed that B12N12 initially has a bandgap of 14.98 eV, which significantly reduces by roughly 53% to 7.030 eV upon the adsorption of OA. This notable decrease in electrochemical conductivity during OA adsorption suggests that the BN nanocage could be effectively utilized as an analytical signal in the electrochemical detection of OA.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"681 - 687"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169592","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}

引用次数: 0

Effect of Lead Acetate on the Performance of HTM-Free Mesoporous Perovskite Solar Cells with Carbon Electrode 醋酸铅对碳电极无htm介孔钙钛矿太阳能电池性能的影响

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700277

K.-J. Ji, P. Kim, K.-S. Sonu, J.-H. Ri

引用次数: 0

Comparison between Sodium or Potassium-Ion Batteries and Lithium-Ion Counterparts for Energy-Saving: A Physico-Chemical Study by Density Functional Theory 钠、钾离子电池与锂离子电池节能性能的比较：基于密度泛函理论的理化研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700319

F. Mollaamin, M. Monajjemi

{"title":"Comparison between Sodium or Potassium-Ion Batteries and Lithium-Ion Counterparts for Energy-Saving: A Physico-Chemical Study by Density Functional Theory","authors":"F. Mollaamin, M. Monajjemi","doi":"10.1134/S1990793125700319","DOIUrl":"10.1134/S1990793125700319","url":null,"abstract":"As the incremental deficiency of Li resources, it is significant and instant to supersede Li with other earth-abundant elements for electrochemical energy storage devices. While lithium-ion batteries (LIBs) have their difficulties, the demand to improve beyond-lithium batteries goes beyond the issues of sustainability and safety. Accordingly, Na/K-atom energy storage devices, including rechargeable batteries and ionic capacitors with similar energy storage mechanisms to Li-ion devices, have attracted widespread concerns due to the abundant reserves of Na/K and low cost. Therefore, in this article, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium-ion, batteries. A comprehensive investigation on hydrogen grabbing by Li2[SnO–SiO], Na2[SnO–SiO] or K2[SnO–SiO] was carried out including using DFT computations at the “CAM–B3LYP–D3/6-311+G (d,p)” level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of Li2[SnO–SiO]–2H2, Na2[SnO–SiO]–2H2 or K2[SnO–SiO]–2H2. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. As the advantages of lithium, sodium or potassium over Sn/ Si possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Sn/Si instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"688 - 700"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169589","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}

引用次数: 0

Studying the Electronic Properties of the Intraction between the Anticancer Drug Molecule Gemcitabine and Zigzag (10,0) Single-Walled Carbon Nanotubes Using DFT 利用DFT研究抗癌药物吉西他滨与之字型（10,0）单壁碳纳米管相互作用的电子性质

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700381

M. Kia, S. Alipour, M. H. Pakdaman, M. Bakrani

引用次数: 0

Effects of the Environment and Molecular Additives on the Micellization of Hexadecyltrimethylammonium Bromide 环境和分子添加剂对十六烷基三甲基溴化铵胶束化的影响

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700289

N. Alizadeh, H. Dezhampanah

{"title":"Effects of the Environment and Molecular Additives on the Micellization of Hexadecyltrimethylammonium Bromide","authors":"N. Alizadeh, H. Dezhampanah","doi":"10.1134/S1990793125700289","DOIUrl":"10.1134/S1990793125700289","url":null,"abstract":"In this study, the effects of three anionic azo dyes, ponceau 4R (PR), sunset yellow (SY) and titan yellow (TY), on the micellization of the cationic surfactant hexadecyltrimethylammonium bromide (CTAB) in aqueous solutions at different temperatures, K 298.15–328.15, were investigated. Electrical conductivity measurements have been used to determine critical micelle concentrations (CMCs) and hydrophobic and electrostatic interactions in aqueous media for every dye + CTAB solution. One critical micelle concentration (CMC) was found for pure CTAB and every Dye + CTAB system. In the presence of dyes, micelles are formed at lower concentrations. The change in the CMC behavior of CTAB in the presence of dyes indicates that there is a strong interaction between them. Thermodynamic parameters such as the standard enthalpy ((Delta H_{{text{m}}}^{{text{0}}})), standard entropy ((Delta S_{{text{m}}}^{{text{0}}})), and standard Gibbs free energy of micellization ((Delta G_{{text{m}}}^{{text{0}}})) have also been evaluated from the CMC. values of ΔG0 were negative, which illustrates a thermodynamically spontaneous micellization process. In addition, thermodynamic data show that, whether in the presence or absence of dyes, the value of ΔH0 is negative and the value of ΔS0 is positive. However, the values of TΔS0 are much higher than ΔH0 values, which indicates that the process is entropically driven even though enthalpic effects are favored at higher temperatures.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"605 - 612"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170031","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}

引用次数: 0

A Comparative Investigation of the Effect of an External Electric Field on the Generation of Negative Corona Discharge Plasma in Air with the Application of Finite Element Analysis 外加电场对空气中负电晕放电等离子体产生影响的有限元对比研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700253

E. Poorreza

{"title":"A Comparative Investigation of the Effect of an External Electric Field on the Generation of Negative Corona Discharge Plasma in Air with the Application of Finite Element Analysis","authors":"E. Poorreza","doi":"10.1134/S1990793125700253","DOIUrl":"10.1134/S1990793125700253","url":null,"abstract":"This study delineates an exhaustive examination of a coaxial direct current corona discharge manifesting under arid atmospheric conditions at standard atmospheric pressure. The geometric parameters and operational conditions display analogies to those conventionally observed in electrostatic precipitators employing a wire-to-plate configuration. The inner electrode is distinguished by a radius of 100 μm, whereas the inter-electrode separation is consistently maintained at 10 cm. The simulations conducted pertain to steady-state conditions, wherein the discharge is perpetuated by the application of a voltage of 45 kV to the inner electrode, with the outer electrode held at ground potential. The influence of the reduction of the inter-electrode distance within the range of approximately 10, 8, 6 cm, and ultimately 4 cm was investigated and the corresponding results were presented. A central emphasis of this inquiry is the generation and transportation of charged particles, along with the ramifications of such phenomena on the current-voltage characteristics of the discharge.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"573 - 581"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145471","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}

引用次数: 0

Bulk and Layered MnTe Bandstructure Studies for Solar Cell Applications 块状和层状MnTe带结构在太阳能电池中的应用研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700344

D. S. Jayalakshmi, M. Yukesh, D. Hemanand

{"title":"Bulk and Layered MnTe Bandstructure Studies for Solar Cell Applications","authors":"D. S. Jayalakshmi, M. Yukesh, D. Hemanand","doi":"10.1134/S1990793125700344","DOIUrl":"10.1134/S1990793125700344","url":null,"abstract":"The structural, electronic, optical and thermoelectric properties of parent bulk (existing) MnTe and proposed novel layered MnTe have been investigated computationally utilizing the WIEN2K code and the Full-potential—Linearized Augmented Plane Wave approach using Density Functional Theory. In a novel layered MnTe, Mn and Te valence electrons occurs in the valence band maxima of these compounds in the low energy region (0–0.6 Ry). It is evident that the compounds exhibit a significant peak at the Fermi level, indicating their pure conductivity. In electron density plots the outlines surrounding Mn–Mn and Te–Te are indicative of covalent bonding among them. Then there is an existence of mmetallic bonding is seen by the separate contours of Mn and Te. The optical properties of optical conductivity, dielectric function, reflection, refraction and optical absorption are analysed and compared for bulk and layered MnTe to analyse its optical applications. The thermoelectric properties such as Seebeck Coefficient, power factor, thermal and electrical conductivity are computed and used to calculate the thermoelectric figure of merit of MnTe material in both phases. The results sound good for layered MnTe to be an effective photonic material.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"554 - 562"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145478","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}

引用次数: 0

Effect of Rubidium/Cesium Doping on (Lithium, Sodium, Potassium)-Ion Batteries through Germanium Silicon Oxide Anode Materials: An Architectural Design for Energy Storage Devices 通过氧化锗硅负极材料掺杂铷/铯对（锂、钠、钾）离子电池的影响：一种储能装置的结构设计

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700435

F. Mollaamin, M. Monajjemi

{"title":"Effect of Rubidium/Cesium Doping on (Lithium, Sodium, Potassium)-Ion Batteries through Germanium Silicon Oxide Anode Materials: An Architectural Design for Energy Storage Devices","authors":"F. Mollaamin, M. Monajjemi","doi":"10.1134/S1990793125700435","DOIUrl":"10.1134/S1990793125700435","url":null,"abstract":"In this work, rubidium and cesium ions are studied as electrolyte additives for lithium-, sodium- or potassium-ion batteries. Therefore, it has been evaluated the promising alternative alkali metals of Rb- or Cs-doped lithium-, sodium-or potassium-ion batteries. A vast study on H-capture by LiRb (GeO–SiO), LiCs(GeO–SiO), NaRb(GeO–SiO), NaCs(GeO–SiO), KRb(GeO–SiO), KCs(GeO–SiO), was carried out including using density functional theory (DFT) computations at the CAM–B3LYP–D3/LANL2DZ,6–311+G(d, p) level of theory. The hypothesis of the hydrogen adsorption phenomenon was figured out by density distributions of CDD, TDOS, LOL for nanoclusters of LiRb(GeO–SiO)–2H2, LiCs(GeO–SiO)–2H2, NaRb(GeO–SiO)–2H2, NaCs(GeO–SiO)–2H2, KRb(GeO–SiO)–2H2, KCs(GeO–SiO)–2H2. As the benefits of lithium, sodium or potassium over Ge/Si possess its higher electron and hole motion, permitting lithium, sodium or potassium devices to operate at higher frequencies than Ge/Si devices. A small portion of Rb or Cs entered the Ge–Si layer to replace the Li, Na or K sites might improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Finally, the results have shown that the cluster of KCs(GeO–SiO), LiCs(GeO–SiO) and NaCs(GeO–SiO) may have the most tensity for electron accepting owing to hydrogen grabbing. Among these, K-ion batteries seem to show the most promise in terms of Rb or Cs doping.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"737 - 751"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169594","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}

引用次数: 0

Thermodynamic and Molecular Dynamic Study of Physical and Chemical Stabilities on Microtubules Structure during Assembling and Disassembling 微管结构在组装和拆卸过程中物理和化学稳定性的热力学和分子动力学研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700411

M. Monajjemi, F. Mollaamin, S. Shahriari, G. Arab, E. Fakhraian, A. Aminkhaki, Z. Atazadeh

{"title":"Thermodynamic and Molecular Dynamic Study of Physical and Chemical Stabilities on Microtubules Structure during Assembling and Disassembling","authors":"M. Monajjemi, F. Mollaamin, S. Shahriari, G. Arab, E. Fakhraian, A. Aminkhaki, Z. Atazadeh","doi":"10.1134/S1990793125700411","DOIUrl":"10.1134/S1990793125700411","url":null,"abstract":"Since microtubules stabilities as tubulin polymers for various activities in a cell depend on several items such as Stathmin, GTP hydrolysis, and Taxol, by this research assembling ↔ disassembling affected by these major parts have been accomplished via docking a molecular simulation in one frame, simultaneously. Different models have been proposed that link the tubulin heterodimer nucleotide content and the role of GTP hydrolysis with microtubule assembly and dynamics. Here, we used Monte Carlo simulation for thermodynamics data of microtubule assembly. In addition, for a novel and comprehensive research of micro-tubule structure in one image frame simultaneously, we simulated the alpha and beta tubulin structures, sthatmin curvature as well as GTPs, MAPs according to dynamics behavior during interactions with other cell components in microtubule. We also modeled various systems including one molecule stathmin interacts with four subunits tubulins (βαβα) for building a tight ternary complex, interaction between Taxol with β-tubulin {T-β}(PDB ID: 7TUB) and αβ-tubulin tetramers in the presence of stathmin curvature {T-(S-βαβα)} (PDB ID: 1 FFX), as well as with α,β-tubulin dimers (DB ID: 1TUB){T-(α,β)} in lack of stathmin, finally, with alpha-beta tubulin tetramers (DB ID: 6WVR) in lack of stathmin {T-(βαβα)} through docking and molecular dynamic simulation for any further comparison. Since large concentrations of free β in plasma solution increase the risk of cancer, it should be reduced and should be packed quickly with a dynamic reaction. By this work, we exhibited the H–F hydrogen bonding can decrease the free β tubulin in plasma. Fluorine atom in Taxol increases the effectiveness of this drug for treatment of some cancer diseases. Finally, the average RMSD and timeline of interactions confirmed the stability of complexes during dynamics structure of microtubule.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"656 - 673"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170032","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}

引用次数: 0

In Silico Alkali Metals-Based Nanoclusters for Energy Storage: Density of States Studies Towards Modeling of Novel Rechargeable Batteries 基于硅碱金属的纳米簇储能：新型可充电电池模型的态密度研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-27 DOI: 10.1134/S1990793125700320

F. Mollaamin, M. Monajjemi

{"title":"In Silico Alkali Metals-Based Nanoclusters for Energy Storage: Density of States Studies Towards Modeling of Novel Rechargeable Batteries","authors":"F. Mollaamin, M. Monajjemi","doi":"10.1134/S1990793125700320","DOIUrl":"10.1134/S1990793125700320","url":null,"abstract":"While lithium-ion batteries have their difficulties, the demand to improve beyond-lithium batteries goes beyond the issues of sustainability and safety. With the pressure for renewable energy resources and the enchantingly digitalized current lifestyle, the need for batteries will augment. Therefore, in this article, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium-ion, batteries. A comprehensive investigation on hydrogen grabbing by Li[SiO–GeO], Na[SiO–GeO] or K[SiO–GeO] was carried out including using DFT computations at the “CAM–B3LYP–D3/6-311+G(d, p)” level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of Li[SiO–GeO]–2H2, Na[SiO–GeO]–2H2 or K[SiO–GeO]–2H2. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. As the advantages of lithium, sodium or potassium over Si/Ge possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Si/Ge instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"701 - 711"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170548","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}

引用次数: 0