Pub Date : 2025-04-09DOI: 10.1016/j.chemphys.2025.112737
Yan-Jun Liu , Qian Wang , Cong Xu , Rui-Zhe Zhang , Cai-Xia Hou , Wen-Jia Hu , Ting Lu , Ying-Hua Liang
The alkali‑oxygen oxidation of oil shale is a useful method to study the structural characteristics and produce carboxylic acids (CAs). However, this approach usually only obtains the average structural parameters and just examines oxidation product distribution. The information regarding reaction pathway and mechanism is not discussed in detail. In this study, a combination of experimental and computational methods was applied to investigate the alkaline‑oxygen oxidation mechanism of Yilan oil shale. In the oxidation process, 56.1 wt% yield of CAs can be obtained. By characterizing degradation pathway of organic carbon in oil shale, the degradation pathway was concluded. By analyzing molecular dynamics simulation trajectories, intermediates and elementary reactions involved in carbon structure were tracked. The ReaxFF results showed that the reaction followed a chain-reaction pathway, which included side-chain oxidation, aromatic carbon oxidation, and decarboxylation steps. Formaldehyde and carbonyl/phenolic hydroxyl groups were the active sites for carboxyl group formation.
{"title":"Exploring the mechanism of alkali‑oxygen oxidation of Yilan oil shale to carboxylic acids using a combined experimental and theoretical method","authors":"Yan-Jun Liu , Qian Wang , Cong Xu , Rui-Zhe Zhang , Cai-Xia Hou , Wen-Jia Hu , Ting Lu , Ying-Hua Liang","doi":"10.1016/j.chemphys.2025.112737","DOIUrl":"10.1016/j.chemphys.2025.112737","url":null,"abstract":"<div><div>The alkali‑oxygen oxidation of oil shale is a useful method to study the structural characteristics and produce carboxylic acids (CAs). However, this approach usually only obtains the average structural parameters and just examines oxidation product distribution. The information regarding reaction pathway and mechanism is not discussed in detail. In this study, a combination of experimental and computational methods was applied to investigate the alkaline‑oxygen oxidation mechanism of Yilan oil shale. In the oxidation process, 56.1 wt% yield of CAs can be obtained. By characterizing degradation pathway of organic carbon in oil shale, the degradation pathway was concluded. By analyzing molecular dynamics simulation trajectories, intermediates and elementary reactions involved in carbon structure were tracked. The ReaxFF results showed that the reaction followed a chain-reaction pathway, which included side-chain oxidation, aromatic carbon oxidation, and decarboxylation steps. Formaldehyde and carbonyl/phenolic hydroxyl groups were the active sites for carboxyl group formation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112737"},"PeriodicalIF":2.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821513","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-08DOI: 10.1016/j.chemphys.2025.112732
Mojtaba Gholami
Using DFT-based first-principles calculations, we investigate vacancy defects and non-metallic substitution doping (N, P, As) in the GeO₂ monolayer. Ge(O) vacancies induce significant magnetic moments of 3.7 and 7.8 μB for single and double vacancies, respectively, while O vacancies do not generate magnetism. Doping at O sites induces magnetic moments of 1.00, 0.90, and 0.90 μB for N, P, and As, respectively. Substitution at Ge sites results in 0.60 and 0.54 μB for N and As, whereas P doping does not induce magnetism. These modifications also alter the electronic structure: removing two Ge atoms leads to a semimetallic state, P doping at O sites induces semimetallicity, and P doping at Ge sites results in a metallic phase. These findings offer insights into defect engineering and doping in 2D materials, demonstrating their potential for spintronic and optoelectronic applications.
{"title":"Effects of vacancy defect and nonmetal (N, P, and as) impurities on electronic and magnetic properties of nonmagnetic-semiconductor GeO2 monolayer: A first-principles investigation","authors":"Mojtaba Gholami","doi":"10.1016/j.chemphys.2025.112732","DOIUrl":"10.1016/j.chemphys.2025.112732","url":null,"abstract":"<div><div>Using DFT-based first-principles calculations, we investigate vacancy defects and non-metallic substitution doping (N, P, As) in the GeO₂ monolayer. Ge(O) vacancies induce significant magnetic moments of 3.7 and 7.8 μB for single and double vacancies, respectively, while O vacancies do not generate magnetism. Doping at O sites induces magnetic moments of 1.00, 0.90, and 0.90 μB for N, P, and As, respectively. Substitution at Ge sites results in 0.60 and 0.54 μB for N and As, whereas P doping does not induce magnetism. These modifications also alter the electronic structure: removing two Ge atoms leads to a semimetallic state, P doping at O sites induces semimetallicity, and P doping at Ge sites results in a metallic phase. These findings offer insights into defect engineering and doping in 2D materials, demonstrating their potential for spintronic and optoelectronic applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112732"},"PeriodicalIF":2.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The objective of the study aligns with the United Nations sustainable development goals by targeting enhanced energy efficiency and sustainable resource management. Keeping this in mind, the authors have worked on to examine heat and mass transfer performance of three-dimensional magnetohydrodynamic flow of tangent hyperbolic fluid over a rotating disk and leveraged a deep learning-based prediction framework to forecast the critical parameters, radial and tangential skin friction coefficients, local Nusselt number, and local Sherwood number. This work explores the second law of thermodynamics, which pertains to irreversibility. For the study of deep learning, multilayer perceptron's architecture is implemented to accurately predict the parameters. The dimensionless governing equations are solved numerically by applying the bvp4c solver. From the outcomes, the profiles of the Bejan number continuously decrease with increasing thickness coefficient of the disk. The multilayer perceptron's model achieved a value of 82.32 % on testing data and 99.73 % on training data.
{"title":"MLP-driven prediction of heat and mass transfer performance of tangent hyperbolic fluid flow over a rough rotating disk with variable thickness","authors":"Priya Bartwal , Himanshu Upreti , Alok Kumar Pandey","doi":"10.1016/j.chemphys.2025.112734","DOIUrl":"10.1016/j.chemphys.2025.112734","url":null,"abstract":"<div><div>The objective of the study aligns with the United Nations sustainable development goals by targeting enhanced energy efficiency and sustainable resource management. Keeping this in mind, the authors have worked on to examine heat and mass transfer performance of three-dimensional magnetohydrodynamic flow of tangent hyperbolic fluid over a rotating disk and leveraged a deep learning-based prediction framework to forecast the critical parameters, radial and tangential skin friction coefficients, local Nusselt number, and local Sherwood number. This work explores the second law of thermodynamics, which pertains to irreversibility. For the study of deep learning, multilayer perceptron's architecture is implemented to accurately predict the parameters. The dimensionless governing equations are solved numerically by applying the bvp4c solver. From the outcomes, the profiles of the Bejan number continuously decrease with increasing thickness coefficient of the disk. The multilayer perceptron's model achieved a <span><math><msup><mi>R</mi><mn>2</mn></msup><mo>−</mo></math></span>value of 82.32 % on testing data and 99.73 % on training data.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112734"},"PeriodicalIF":2.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-08DOI: 10.1016/j.chemphys.2025.112736
Yuhao Chen , Hongsheng Zhao , Yanhui Wang , Hua Zhang , Wenfei Shen , Yinuo Ma , Huanming Chen , Yinfeng Li
Intermetallic compounds have attracted widespread attention in the field of materials science due to their unique physicochemical properties. This study systematically investigates the electronic structure, elastic properties, and thermodynamic characteristics of three intermetallic compounds—CaNi₂, MgNi₂, and CaMgNi₄—using first-principles methods to evaluate their potential applications in high-temperature structural materials, energy storage, and catalysis. The results indicate that all three materials exhibit negative formation energies, suggesting their spontaneous formation and good thermodynamic stability, with MgNi₂ having the lowest formation energy and thus the highest stability. Band structure and density of states analyses reveal the metallic nature of these compounds, with anisotropic conductivity in the order of MgNi₂ > CaMgNi₄ > CaNi₂. In terms of mechanical properties, all materials have GH/BH ratios greater than 1.075, indicating good ductility, with CaNi₂ exhibiting the best ductility and CaMgNi₄ the worst. MgNi₂ shows the highest anisotropy index, implying a higher likelihood of cracking under specific loading conditions. These findings fill the knowledge gap regarding the electronic, elastic, and thermodynamic properties of the Ca-Mg-Ni system and provide a theoretical foundation for designing novel high-performance materials for efficient batteries, catalysts, and high-temperature applications.
{"title":"Electronic, elastic, and thermodynamic properties of intermetallic compounds: CaNi₂, MgNi₂, and CaMgNi₄","authors":"Yuhao Chen , Hongsheng Zhao , Yanhui Wang , Hua Zhang , Wenfei Shen , Yinuo Ma , Huanming Chen , Yinfeng Li","doi":"10.1016/j.chemphys.2025.112736","DOIUrl":"10.1016/j.chemphys.2025.112736","url":null,"abstract":"<div><div>Intermetallic compounds have attracted widespread attention in the field of materials science due to their unique physicochemical properties. This study systematically investigates the electronic structure, elastic properties, and thermodynamic characteristics of three intermetallic compounds—CaNi₂, MgNi₂, and CaMgNi₄—using first-principles methods to evaluate their potential applications in high-temperature structural materials, energy storage, and catalysis. The results indicate that all three materials exhibit negative formation energies, suggesting their spontaneous formation and good thermodynamic stability, with MgNi₂ having the lowest formation energy and thus the highest stability. Band structure and density of states analyses reveal the metallic nature of these compounds, with anisotropic conductivity in the order of MgNi₂ > CaMgNi₄ > CaNi₂. In terms of mechanical properties, all materials have GH/BH ratios greater than 1.075, indicating good ductility, with CaNi₂ exhibiting the best ductility and CaMgNi₄ the worst. MgNi₂ shows the highest anisotropy index, implying a higher likelihood of cracking under specific loading conditions. These findings fill the knowledge gap regarding the electronic, elastic, and thermodynamic properties of the Ca-Mg-Ni system and provide a theoretical foundation for designing novel high-performance materials for efficient batteries, catalysts, and high-temperature applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112736"},"PeriodicalIF":2.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-07DOI: 10.1016/j.chemphys.2025.112735
Zhengfu Teng , Cheng Lv
Using the DMol3 module of Material Studio, first-principles calculations were performed to analyze the sensing performance of Ti3C2O2 and Ag-doped Ti3C2O2 for dissolved gases in oil. Research data indicate that the adsorption energies of Ti3C2O2 for CO before and after Ag doping are −0.232 eV and − 1.194 eV, respectively. The introduction of Ag enhances charge transfer from CO gas to the material, thereby improving the adsorption performance of the material for CO. The adsorption energies for CO2 on Ti3C2O2 and Ag-Ti3C2O2 are −0.329 eV and − 0.320 eV, respectively. For CH4, these values are −0.278 eV and − 0.370 eV, respectively.
{"title":"Analysis of the sensing performance of Ag-doped Ti3C2O2 MXene for characteristic gases in transformer oil","authors":"Zhengfu Teng , Cheng Lv","doi":"10.1016/j.chemphys.2025.112735","DOIUrl":"10.1016/j.chemphys.2025.112735","url":null,"abstract":"<div><div>Using the DMol<sup>3</sup> module of Material Studio, first-principles calculations were performed to analyze the sensing performance of Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> and Ag-doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for dissolved gases in oil. Research data indicate that the adsorption energies of Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for CO before and after Ag doping are −0.232 eV and − 1.194 eV, respectively. The introduction of Ag enhances charge transfer from CO gas to the material, thereby improving the adsorption performance of the material for CO. The adsorption energies for CO<sub>2</sub> on Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> and Ag-Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> are −0.329 eV and − 0.320 eV, respectively. For CH<sub>4</sub>, these values are −0.278 eV and − 0.370 eV, respectively.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112735"},"PeriodicalIF":2.0,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.chemphys.2025.112733
Chunting Li , Jiazhen Cao , Baofeng Zhao , Jiang Li , Qingzhen Bian
Organic solar cells based on flexible PET substrates significantly lag behind their counterparts utilizing ITO glass substrates, which poses challenges for enhancing device performance at scale. In this work, we extend the all-polymer solar cell comprising PM6/N2200 by incorporating various types of acceptors to create two distinct ternary structure. We compared and analyzed the photovoltaic performance of these ternary devices using fullerene acceptor PC61BM and small molecule acceptor Y6. Experimental results indicate that the PM6/N2200:PC61BM device demonstrates superior charge transfer capabilities, balanced carrier transport, and excellent long-term stability across both ITO and flexible PET substrates, outperforming those employing Y6 as the third component material. These findings provide promising evidence for the significant potential of efficient flexible all-polymer solar cells with fullerene as a third component.
{"title":"Exploiting charge transport for improving fill factor in flexible all-polymer solar cells","authors":"Chunting Li , Jiazhen Cao , Baofeng Zhao , Jiang Li , Qingzhen Bian","doi":"10.1016/j.chemphys.2025.112733","DOIUrl":"10.1016/j.chemphys.2025.112733","url":null,"abstract":"<div><div>Organic solar cells based on flexible PET substrates significantly lag behind their counterparts utilizing ITO glass substrates, which poses challenges for enhancing device performance at scale. In this work, we extend the all-polymer solar cell comprising PM6/N2200 by incorporating various types of acceptors to create two distinct ternary structure. We compared and analyzed the photovoltaic performance of these ternary devices using fullerene acceptor PC<sub>61</sub>BM and small molecule acceptor Y6. Experimental results indicate that the PM6/N2200:PC<sub>61</sub>BM device demonstrates superior charge transfer capabilities, balanced carrier transport, and excellent long-term stability across both ITO and flexible PET substrates, outperforming those employing Y6 as the third component material. These findings provide promising evidence for the significant potential of efficient flexible all-polymer solar cells with fullerene as a third component.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112733"},"PeriodicalIF":2.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-05DOI: 10.1016/j.chemphys.2025.112727
Mingyun Tang , Dingzhu Gong , Yanke Chen , Jinwei Qiu , Yingdi Yang , Ruiqing Zhang , Shiqiang Gao
The efficient development of coalbed methane (CBM) and CO2 geological sequestration technologies plays a critical role in achieving a clean energy transition. However, the microscopic mechanisms underlying the effects of temperature and moisture on the adsorption characteristics of anthracite remain unclear. This study investigates the effects of temperature and moisture content on the adsorption characteristics of anthracite, using samples from the Yangquan mining region in Shanxi, China. A three-dimensional molecular model of anthracite was developed using the molecular dynamics (MD) simulation method. By contrasting the simulation outcomes with data from the CH4 adsorption experiment, the reliability of the model was confirmed. The amount of adsorption, heat of adsorption, and diffusion coefficients of CO2 and CH4 in anthracite were examined using the Grand Canonical Ensemble Monte Carlo (GCMC) simulation method at temperatures between 293.15 and 333.15 K and moisture levels between 0 % and 3.20 %. The findings indicate that the simulated Langmuir volume for gas adsorption exceeds the experimental measurements, exhibiting a relative error of 4.3 %. Under varying temperatures and moisture contents, the gas adsorption isotherms followed the Langmuir type I model. The adsorption constants (a and b) are negatively correlated with the moisture content and temperature. At identical temperature and moisture content, the adsorption quantities of the two gases, heat of adsorption, and diffusion coefficient are related in the following way: CO2 > CH4. In dry circumstances, as the temperature rose, the diffusion coefficient rose, and the quantity and heat of gas adsorption on coal dropped. As the water content of coal increased, the quantity of gas that coal could adsorb and its diffusion coefficients decreased. However, adsorption heat increased with rising coal moisture content. This study provides a theoretical foundation for systematically understanding the adsorption characteristics of coalbed methane (CBM) on high-rank coal surfaces.
{"title":"Molecular simulation study on the influence of different temperatures and moisture contents on the adsorption characteristics of anthracite","authors":"Mingyun Tang , Dingzhu Gong , Yanke Chen , Jinwei Qiu , Yingdi Yang , Ruiqing Zhang , Shiqiang Gao","doi":"10.1016/j.chemphys.2025.112727","DOIUrl":"10.1016/j.chemphys.2025.112727","url":null,"abstract":"<div><div>The efficient development of coalbed methane (CBM) and CO<sub>2</sub> geological sequestration technologies plays a critical role in achieving a clean energy transition. However, the microscopic mechanisms underlying the effects of temperature and moisture on the adsorption characteristics of anthracite remain unclear. This study investigates the effects of temperature and moisture content on the adsorption characteristics of anthracite, using samples from the Yangquan mining region in Shanxi, China. A three-dimensional molecular model of anthracite was developed using the molecular dynamics (MD) simulation method. By contrasting the simulation outcomes with data from the CH<sub>4</sub> adsorption experiment, the reliability of the model was confirmed. The amount of adsorption, heat of adsorption, and diffusion coefficients of CO<sub>2</sub> and CH<sub>4</sub> in anthracite were examined using the Grand Canonical Ensemble Monte Carlo (GCMC) simulation method at temperatures between 293.15 and 333.15 K and moisture levels between 0 % and 3.20 %. The findings indicate that the simulated Langmuir volume for gas adsorption exceeds the experimental measurements, exhibiting a relative error of 4.3 %. Under varying temperatures and moisture contents, the gas adsorption isotherms followed the Langmuir type I model. The adsorption constants (a and b) are negatively correlated with the moisture content and temperature. At identical temperature and moisture content, the adsorption quantities of the two gases, heat of adsorption, and diffusion coefficient are related in the following way: CO<sub>2</sub> > CH<sub>4</sub>. In dry circumstances, as the temperature rose, the diffusion coefficient rose, and the quantity and heat of gas adsorption on coal dropped. As the water content of coal increased, the quantity of gas that coal could adsorb and its diffusion coefficients decreased. However, adsorption heat increased with rising coal moisture content. This study provides a theoretical foundation for systematically understanding the adsorption characteristics of coalbed methane (CBM) on high-rank coal surfaces.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"596 ","pages":"Article 112727"},"PeriodicalIF":2.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study explores the physical properties of Sr2SnMnO6 through first-principles calculations based on density functional theory. The structural, electronic, magnetic, thermodynamic, and elastic properties were systematically investigated. The material's stability in the cubic structure was confirmed through tolerance factor and octahedral factor calculations. Phase stability was assessed for both ferromagnetic and non-magnetic states using the GGA-PBEsol approximation, revealing the ferromagnetic state as energetically more favorable. Electronic and magnetic properties were analyzed using GGA-PBEsol and the Tran-Blaha modified Becke-Johnson approaches, revealing a semi-conducting material with an indirect band gap from X to Γ. Magnetic moments were found to be 2.85, 3.006 and 3 μB for GGA-PBEsol and TB-mBJ methods, respectively. Thermodynamic properties, including heat capacity, volume, bulk modulus, and Debye temperature, were predicted, with the material reaching the Dulong-Petit limit at 535 K. The elastic moduli calculations indicated that Sr2SnMnO6 is brittle, making it a promising candidate for spintronic devices.
{"title":"First-principles insights into the structural, electronic, magnetic, thermodynamic and elastic properties of Sr2SnMnO6 double perovskite oxide","authors":"Sawsen Belbahi , Salima Labidi , Rachid Masrour , Ahmad Hakamy","doi":"10.1016/j.chemphys.2025.112730","DOIUrl":"10.1016/j.chemphys.2025.112730","url":null,"abstract":"<div><div>This study explores the physical properties of Sr<sub>2</sub>SnMnO<sub>6</sub> through first-principles calculations based on density functional theory. The structural, electronic, magnetic, thermodynamic, and elastic properties were systematically investigated. The material's stability in the cubic structure was confirmed through tolerance factor and octahedral factor calculations. Phase stability was assessed for both ferromagnetic and non-magnetic states using the GGA-PBEsol approximation, revealing the ferromagnetic state as energetically more favorable. Electronic and magnetic properties were analyzed using GGA-PBEsol and the Tran-Blaha modified Becke-Johnson approaches, revealing a semi-conducting material with an indirect band gap from X to Γ. Magnetic moments were found to be 2.85, 3.006 and 3 μ<sub>B</sub> for GGA-PBEsol and TB-mBJ methods, respectively. Thermodynamic properties, including heat capacity, volume, bulk modulus, and Debye temperature, were predicted, with the material reaching the Dulong-Petit limit at 535 K. The elastic moduli calculations indicated that Sr<sub>2</sub>SnMnO<sub>6</sub> is brittle, making it a promising candidate for spintronic devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112730"},"PeriodicalIF":2.0,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-03DOI: 10.1016/j.chemphys.2025.112729
Jia Li , Xuhao He , Yuexin Xia , Yuzhu Hao , Jian Zhang , Chao Zhang , Yibo Ma
The diverse stacking configurations of two-dimensional (2D) materials are anticipated to exert significant influence over the structure and effectively modulate its physical properties. 2D diamond-like carbon (C) and cubic boron nitride (cBN) show better electronic properties than their bulk materials. Due to their good lattice matching, the 2D different stacking structures for the (111)-oriented are investigated by various proportions, which would receive controllable electronic properties. The results show that the structures become much more stable following the increase in the number of layers; the structures of CB bonded at the interface are more stable than the CN bonded. In the electronic properties of the heterogeneous structures they constructed, the 2D BN characteristics are more dominant, and they show metallic characteristics when BN layers reach more than 3. The new findings further expand the semiconductor fields of 2D diamond-like C and cBN heterogeneous structures applications.
{"title":"A first-principles study on the impact of different interface bonding configurations and proportions on the transition to metallic characteristics in two-dimensional C-BN heterostructures","authors":"Jia Li , Xuhao He , Yuexin Xia , Yuzhu Hao , Jian Zhang , Chao Zhang , Yibo Ma","doi":"10.1016/j.chemphys.2025.112729","DOIUrl":"10.1016/j.chemphys.2025.112729","url":null,"abstract":"<div><div>The diverse stacking configurations of two-dimensional (2D) materials are anticipated to exert significant influence over the structure and effectively modulate its physical properties. 2D diamond-like carbon (C) and cubic boron nitride (cBN) show better electronic properties than their bulk materials. Due to their good lattice matching, the 2D different stacking structures for the (111)-oriented are investigated by various proportions, which would receive controllable electronic properties. The results show that the structures become much more stable following the increase in the number of layers; the structures of C<img>B bonded at the interface are more stable than the C<img>N bonded. In the electronic properties of the heterogeneous structures they constructed, the 2D BN characteristics are more dominant, and they show metallic characteristics when BN layers reach more than 3. The new findings further expand the semiconductor fields of 2D diamond-like C and cBN heterogeneous structures applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112729"},"PeriodicalIF":2.0,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143791556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-03DOI: 10.1016/j.chemphys.2025.112726
Ruihao Zhang , Nan Xu , Xiaoyong Cao , Chunlei Wei , Shan Qing , Yi He
The optimization of nanoparticle morphology represents a critical yet underexplored avenue for enhancing nanofluids thermal performance in microchannel systems. This study investigates the thermophysical properties of Ag-H2O nanofluids at 1–5 vol% concentration using three nanoparticle shapes (platelet, cylindrical, spherical) via molecular dynamics simulations. Key metrics, including radial distribution function, mean square displacement, and temperature/density profiles were analyzed to establish structure-property relationships. Results demonstrate that platelet-shaped nanoparticles achieve a peak temperature of 327 K, exceeding cylindrical (320K) and spherical (315 K) variants, and outperforming pure water (299 K) by 9.4 %; the diffusion coefficient ordering remained the same, confirming that the mobility of nanoparticles directly amplified the heat transport; nanofluids with platelet particles show a 10.6 % increase in atomic potential energy, supporting the shape-induced enhancement. These findings underscore the significant role of nanoparticle shape in optimizing heat transfer, advancing the development of high-performance thermal management systems.
{"title":"Shape-dependent thermal and fluidic properties of ag-H2O nanofluids in microchannel: A molecular dynamics study","authors":"Ruihao Zhang , Nan Xu , Xiaoyong Cao , Chunlei Wei , Shan Qing , Yi He","doi":"10.1016/j.chemphys.2025.112726","DOIUrl":"10.1016/j.chemphys.2025.112726","url":null,"abstract":"<div><div>The optimization of nanoparticle morphology represents a critical yet underexplored avenue for enhancing nanofluids thermal performance in microchannel systems. This study investigates the thermophysical properties of Ag-H<sub>2</sub>O nanofluids at 1–5 vol% concentration using three nanoparticle shapes (platelet, cylindrical, spherical) via molecular dynamics simulations. Key metrics, including radial distribution function, mean square displacement, and temperature/density profiles were analyzed to establish structure-property relationships. Results demonstrate that platelet-shaped nanoparticles achieve a peak temperature of 327 K, exceeding cylindrical (320<em>K</em>) and spherical (315 K) variants, and outperforming pure water (299 K) by 9.4 %; the diffusion coefficient ordering remained the same, confirming that the mobility of nanoparticles directly amplified the heat transport; nanofluids with platelet particles show a 10.6 % increase in atomic potential energy, supporting the shape-induced enhancement. These findings underscore the significant role of nanoparticle shape in optimizing heat transfer, advancing the development of high-performance thermal management systems.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112726"},"PeriodicalIF":2.0,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808777","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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