Computational and Theoretical Chemistry最新文献_第8页

Exploration of the dissolution-separation characteristics of R1234yf with PVE68 and PAG100 lubricating oils R1234yf与PVE68和PAG100润滑油的溶分离特性探讨

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-16 DOI: 10.1016/j.comptc.2025.115635

Yao Pan, Wei Zhang, Zhao Yang, Yanfeng Zhao, Shuping Zhang, Yong Zhang

{"title":"Exploration of the dissolution-separation characteristics of R1234yf with PVE68 and PAG100 lubricating oils","authors":"Yao Pan, Wei Zhang, Zhao Yang, Yanfeng Zhao, Shuping Zhang, Yong Zhang","doi":"10.1016/j.comptc.2025.115635","DOIUrl":"10.1016/j.comptc.2025.115635","url":null,"abstract":"<div><div>This study employs molecular dynamics simulations to investigate phase separation in mixtures of R1234yf-PVE68 and R1234yf-PAG100. Analyzing molecular clusters reveals that both temperature and concentration play a critical role in influencing phase behavior. In the case of R1234yf-PVE68, higher temperatures increase the <span><math><msub><mi>E</mi><mrow><mi>vdW</mi><mo>−</mo><mi>SR</mi></mrow></msub></math></span> and <span><math><msub><mi>E</mi><mrow><mtext>Disp</mtext><mo>−</mo><mtext>corr</mtext><mo>.</mo></mrow></msub></math></span> forces between PVE68 molecules, thereby promoting phase separation. At low temperatures, the content of PVE68 governs the size of molecular aggregates, while at elevated temperatures, thermal motion predominates. In the case of R1234yf-PAG100, heating enhances intramolecular <span><math><msub><mi>E</mi><mi>vdW</mi></msub></math></span> interactions, reducing <span><math><msub><mi>E</mi><mi>vdW</mi></msub></math></span> repulsion and thus facilitating phase separation. By utilizing cluster algorithms to quantify phase domains, this work extends the study of refrigerant-lubricant systems to more practical molecular contexts. The results suggest that temperature weakens intramolecular cohesion, while the mass fraction influences system energy through molecular reorganization. These findings provide a theoretical framework for designing optimized refrigerant-lubricant combinations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115635"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145796690","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}

引用次数: 0

A systematic DFT study on the effects of oxygen vacancy concentration and site-dependence on polarization switching in HfO2 氧空位浓度和位依赖对HfO2中极化开关影响的系统DFT研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-11-29 DOI: 10.1016/j.comptc.2025.115603

Jiaying Shang, Minghui Kong, Qiankun Zhang

{"title":"A systematic DFT study on the effects of oxygen vacancy concentration and site-dependence on polarization switching in HfO2","authors":"Jiaying Shang, Minghui Kong, Qiankun Zhang","doi":"10.1016/j.comptc.2025.115603","DOIUrl":"10.1016/j.comptc.2025.115603","url":null,"abstract":"<div><div>As HfO₂’s use in ferroelectrics has grown revolutionarily lately, and common oxygen vacancies in it have unclear polarization switching regulation mechanisms, investigating how their concentration and position affect HfO₂’s polarization switching matters for ferroelectric development. Based on density functional theory, a series of HfO<sub>2</sub> structures with different concentrations and positions of oxygen vacancies are constructed. The calculation results of formation energy show that the difficulty of forming oxygen vacancies is significantly related to the coordination environment and concentration. Through the CI-NEB method, the energy barrier is calculated, revealing that as the concentration of O vacancies increases, the entire energy barrier will gradually decrease. The energy barrier of HfO<sub>2</sub>-V4-I can be reduced to 0.67 eV. This study clarifies the regulatory rules of oxygen vacancies on the polarization switching of HfO<sub>2</sub>, providing a key theoretical basis for optimizing the performance of ferroelectric devices through defect engineering.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115603"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691184","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}

引用次数: 0

Antiferromagnetic B₄C₄ superatomic monolayer acting as high-capacity calcium-ion battery anode 反铁磁B₄C₄超原子单层用作高容量钙离子电池负极

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-29 DOI: 10.1016/j.comptc.2025.115647

Huan Yuan , Kaidong Shen , Chang Xu , Qiquan Luo

{"title":"Antiferromagnetic B₄C₄ superatomic monolayer acting as high-capacity calcium-ion battery anode","authors":"Huan Yuan , Kaidong Shen , Chang Xu , Qiquan Luo","doi":"10.1016/j.comptc.2025.115647","DOIUrl":"10.1016/j.comptc.2025.115647","url":null,"abstract":"<div><div>Calcium-ion batteries (CIBs) represent a promising next-generation energy storage technology due to earth-abundant of calcium element and high theoretical energy density. However, the application of CIBs is still hindered by the lack of high-performance anode materials, particularly those suffering from limited storage capacity and sluggish diffusion kinetics induced by large ionic radius of Ca ion. To address this challenge, this paper proposes a porous superatom-assembled B₄C₄ monolayer from first principles calculation, as a promising anode candidate for CIBs. Electronic analysis confirms the 14e superatomic shell of B₄C<sub>2</sub> building block, which linked by two edge carbon atoms with unpaired electrons resulting in an antiferromagnetic ground state. This electronic configuration significantly enhances the material's affinity for Ca, due to the formation of multi-center bonding between Ca and single-occupied C atoms. Remarkably, the B₄C₄ anode delivers an ultrahigh theoretical capacity of 3495.80 mAh g<sup>−1</sup>, with a low Ca ion diffusion barrier of 0.59 eV, facilitating rapid charge/discharge rates. The average open-circuit voltage is decrease gradually from 0.94 V to 0.20 V with increasing Ca concentration. This work not only predicts a promising anode candidate for CIBs, but also establishes antiferromagnetic materials with unpair electron as a new paradigm for advanced battery design.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115647"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880325","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}

引用次数: 0

Unveiling the role of donor-acceptor attachment sites in molecular design for high-performance organic solar cells: A theoretical study 揭示供体-受体附着位点在高性能有机太阳能电池分子设计中的作用：理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-17 DOI: 10.1016/j.comptc.2025.115639

Sana Abbas , Brahim Hachlaf , Usman Ali , Ahlam EL Ghazali , Fatima Baila , Abdessamad Tounsi

{"title":"Unveiling the role of donor-acceptor attachment sites in molecular design for high-performance organic solar cells: A theoretical study","authors":"Sana Abbas , Brahim Hachlaf , Usman Ali , Ahlam EL Ghazali , Fatima Baila , Abdessamad Tounsi","doi":"10.1016/j.comptc.2025.115639","DOIUrl":"10.1016/j.comptc.2025.115639","url":null,"abstract":"<div><div>In this work, four novel A-D-A type small organic molecules namely Pentathiophen-<em>a</em><sub>1</sub>-Trimethylxanthine (PTP-<em>a</em><sub>1</sub>-TMX), Pentathiophen-<em>a</em><sub>2</sub>-Trimethylxanthine (PTP-<em>a</em><sub>2</sub>-TMX), Pentathiophen-<em>b</em><sub>1</sub>-Trimethylxanthine (PTP-<em>b</em><sub>1</sub>-TMX), and Pentathiophen-<em>b</em><sub>2</sub>-Trimethylxanthine (PTP-<em>b</em><sub>2</sub>-TMX) have been designed and theoretically investigated to explore the influence of donor/acceptor attachment positional variations on their optoelectronic and photovoltaic relevant properties. DFT and TD-DFT computations have been utilized to examine their electronic structures, absorption characteristics, charge transport features, chemical reactivity and exciton binding energies. Our findings reveal that PTP-<em>b</em><sub>2</sub>-TMX displays the most favorable optical behavior with a red shifted absorption maximum (<span><math><mrow><msub><mi>λ</mi><mi>max</mi></msub></mrow></math></span> = 491.82 nm), the highest light harvesting efficiency (LHE = 0.96) and the best transport characteristics due to its low hole reorganization energy (<span><math><mrow><msub><mi>λ</mi><mi>h</mi></msub></mrow></math></span> = 0.30 eV) and strong electrophilicity. However, within the simplified semi-empirical model adopted here, PTP-<em>b</em><sub>1</sub>-TMX yields the highest theoretical power conversion efficiency (PCE = 3.56 %) owing to its optimal balance between open circuit voltage (<span><math><mrow><msub><mi>V</mi><mi>OC</mi></msub></mrow></math></span>), absorption efficiency and charge mobility.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115639"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836695","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}

引用次数: 0

Noble-metal intercalation effects on the electronic and optical properties of B-Nb₂O₅ 贵金属嵌入对B-Nb₂O₅电子和光学性能的影响

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-24 DOI: 10.1016/j.comptc.2025.115644

Tamer S. EL-Shazly , Morad M. El-Hendawy

{"title":"Noble-metal intercalation effects on the electronic and optical properties of B-Nb₂O₅","authors":"Tamer S. EL-Shazly , Morad M. El-Hendawy","doi":"10.1016/j.comptc.2025.115644","DOIUrl":"10.1016/j.comptc.2025.115644","url":null,"abstract":"<div><div>First-principles calculations using the revised Perdew–Burke–Ernzerhof (PBEsol) functional were performed to investigate the effects of noble-metal intercalation (Pt, Au, and Ag) on the electronic and optical properties of B-Nb₂O₅. Band structure analysis reveals that pristine B-Nb₂O₅ is an indirect bandgap semiconductor with a gap of 2.66 eV. Remarkably, intercalation substantially narrows the bandgap, yielding direct bandgap materials — B-Nb₂O₅:Au (0.94 eV) and B-Nb₂O₅: Ag (0.28 eV) — and an indirect bandgap material, B-Nb₂O₅:Pt (1.89 eV). This bandgap reduction primarily arises from a downward shift in the conduction band. Estimated charge carrier concentrations, derived using a Boltzmann-like distribution, indicate promising values for solar energy conversion. Furthermore, the absorption spectra exhibit a pronounced redshift across the 300–1000 nm range upon intercalation. Analysis of the dielectric function and refractive index further reveals enhanced electronic contributions to the dielectric constant and notable cladding characteristics. These findings suggest that noble-metal-intercalated B-Nb₂O₅ systems are promising candidates for solar energy conversion and optical device applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115644"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836692","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}

引用次数: 0

Mechanism and kinetics of chlorothalonil reaction with atmospheric oxidants 百菌清与大气氧化剂反应机理及动力学

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-03 DOI: 10.1016/j.comptc.2025.115624

S.V. Thoshiba , L. Sandhiya , K. Senthilkumar

{"title":"Mechanism and kinetics of chlorothalonil reaction with atmospheric oxidants","authors":"S.V. Thoshiba , L. Sandhiya , K. Senthilkumar","doi":"10.1016/j.comptc.2025.115624","DOIUrl":"10.1016/j.comptc.2025.115624","url":null,"abstract":"<div><div>Chlorothalonil (CTN) is an organochlorine fungicide, widely used in agriculture and in protective coatings. CTN is categorized as a probable human carcinogen. In this work, reaction of CTN with atmospheric oxidants (•OH, •NO<sub>3</sub> and O<sub>3</sub>) are studied using electronic structure calculations. Energy barrier for the reaction of CTN with •OH and •NO<sub>3</sub> lies in the range of 7–10 kcal/mol, while for O<sub>3</sub> initiated reactions the energy barrier is around 20 kcal/mol. At 298 K, the rate constant for the formation of CTN-OH and CTN-NO<sub>3</sub> adduct intermediates is 3.65 × 10<sup>−13</sup> and 3.29 × 10<sup>−18</sup> cm<sup>3</sup>molecule<sup>−1</sup>s<sup>−1</sup>, respectively. The •OH-initiated reactions are investigated in gas and aqueous phases. The subsequent reactions of CTN-OH adduct intermediates are studied in detail to identify the possible degradation products of CTN. Results from excited state calculations show that photolysis of CTN is unlikely. The results from toxicity assessment show that the CTN and its degradation products are harmful to aquatic organisms.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115624"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145747789","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}

引用次数: 0

Photophysical properties of D-π-A-π-A organic dyes with benzodiazole-based auxiliary acceptors: A computational study 含苯二氮唑类辅助受体的D-π-A-π-A有机染料的光物理性质计算研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-31 DOI: 10.1016/j.comptc.2025.115655

Yun Wang, Hai-Bei Li

引用次数: 0

New mechanistic pathways for the reactions of glyoxal with sulfuric acid and formic acid in atmosphere: The initial process of atmospheric nucleation 乙二醛与硫酸和甲酸在大气中反应的新机理途径：大气成核的初始过程

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-30 DOI: 10.1016/j.comptc.2025.115654

Jiyu Liu , Yongchao Zhao , Huafeng Wu , Meimei Yu , Zezhuan Jiang

引用次数: 0

Crystallographic site-dependent spintronic properties of CoMnTe/CdS(001) interfaces: A first-principles study comte /CdS（001）界面的晶体位依赖自旋电子特性：第一性原理研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-04 DOI: 10.1016/j.comptc.2025.115621

Abdelkrim Kessai , Nacir Guechi , Mustafa Kurban , Hakim Baaziz , Abdelhamid Layadi

{"title":"Crystallographic site-dependent spintronic properties of CoMnTe/CdS(001) interfaces: A first-principles study","authors":"Abdelkrim Kessai , Nacir Guechi , Mustafa Kurban , Hakim Baaziz , Abdelhamid Layadi","doi":"10.1016/j.comptc.2025.115621","DOIUrl":"10.1016/j.comptc.2025.115621","url":null,"abstract":"<div><div>We present a first-principles investigation, based on the pseudopotential plane-wave (PP-PW) method, of the CoMnTe/CdS(001) interfaces, focusing on the role of crystallographic site configurations—top (t), bridge (b), and hollow (h)—in determining their spintronic properties. These properties include structural stability, work function, half-metallicity, spin polarization, spin and charge populations, adhesion energy, and interfacial bonding. MnTe-terminated surface preserves the half-metallicity of bulk CoMnTe, while Co-terminated surface loses this feature due to created minority spin surface states (53 %) at the Fermi level (<em>E</em><sub>F</sub>). Electronic and magnetic modifications are largely confined to the first two layers at the surface, where significant increase in Co and Mn magnetic moments are observed. Among twelve distinct interface configurations, only two—Co (b)/S and Mn (t)Te(h)/Cd—retain 100 % spin polarization at <em>E</em><sub>F</sub>, with adhesion energies of 3.12 J/m<sup>2</sup> and 0.51 J/m<sup>2</sup>, respectively. Hirshfeld charge and spin population analyses reveal covalent bonding between Co and S, and ionic bonding between Mn and Cd, along with a weak induced magnetic moment (−0.05 μ<sub>B</sub>) on the Cd-terminated side. These findings identify promising interface configurations for spintronic device applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115621"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691224","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}

引用次数: 0

Effect of tube radius on the adsorption of chlorothalonil on single-walled carbon and boron nitride nanotubes surfaces: A theoretical study for environmental remediation 管半径对碳纳米管和氮化硼纳米管表面吸附百菌清的影响：环境修复的理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-02-01 Epub Date: 2025-12-04 DOI: 10.1016/j.comptc.2025.115626

Francisco Gleidson de S. Ferreira , Caio V.C. Ribeiro da Silva , Silvete Guerini , Kleuton A.L. Lima , Douglas Soares Galvão , José Milton Elias de Matos , Alexandre Araujo de Souza

{"title":"Effect of tube radius on the adsorption of chlorothalonil on single-walled carbon and boron nitride nanotubes surfaces: A theoretical study for environmental remediation","authors":"Francisco Gleidson de S. Ferreira , Caio V.C. Ribeiro da Silva , Silvete Guerini , Kleuton A.L. Lima , Douglas Soares Galvão , José Milton Elias de Matos , Alexandre Araujo de Souza","doi":"10.1016/j.comptc.2025.115626","DOIUrl":"10.1016/j.comptc.2025.115626","url":null,"abstract":"<div><div>The interaction of the pollutant chlorothalonil (CLT) with single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) was investigated using density functional theory (DFT) calculations with the SIESTA software. Structural, energetic, and electronic properties were analyzed to characterize the effects of the interaction on the nanotube surfaces. Adsorption energy increases with increasing nanotube radius, attributed to enhanced π–π stacking interactions. The results indicate that both CNTs and BNNTs can physically adsorb CLT, but BNNTs are more promising candidates for CLT detection and removal in contaminated environments. Nanotube radius strongly affects all electronic and energetic properties. Molecular dynamics simulations performed in GROMACS confirmed the stability of CLT adsorbed on CNT and BNNT surfaces in aqueous solution.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1256 ","pages":"Article 115626"},"PeriodicalIF":3.0,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691226","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}

引用次数: 0