Computational and Theoretical Chemistry最新文献_第10页

Integral equation theory study of the two dimensional SRSS model

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115036

Matevž Turk, Tomaz Urbic

{"title":"Integral equation theory study of the two dimensional SRSS model","authors":"Matevž Turk, Tomaz Urbic","doi":"10.1016/j.comptc.2024.115036","DOIUrl":"10.1016/j.comptc.2024.115036","url":null,"abstract":"<div><div>The integral equation theory of liquids was used to study anomalies in the purely repulsive core-softened 2-dimensional system. The thermodynamics and structure was assessed and anomalous regions determined. In the model, the particles are repelling each other through an isotropic core-softened potential with two characteristics lengths. The first is a hard core with one diameter and the second a soft corona at larger distance. Integral equation theory, based on the Ornstein–Zernike equation, is a fast method to study phase diagrams and thermodynamics. Beside the Ornstein–Zernike that connects total and director correlation functions another relations is needed called closure relation which cannot be obtained in an exact form and it is always some approximation. Various approximations exist with each of its own advantages and disadvantages. In this work we extensively tested hyper-netted chain, Percus–Yevick, Kovalenko–Hirata, Rogers–Young, modified Verlet and soft mean spherical closure. Convergence domain was established for each closure. Rogers–Young Verlet closure gave best results for this model where it converges.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115036"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Strain engineering of electrical and optical properties of two dimensional hexagonal PbX (X = S, Se) monolayers

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115004

Zeinab Sohrabikia , Mahmoud Jafari , Bahram Abedi Ravan

{"title":"Strain engineering of electrical and optical properties of two dimensional hexagonal PbX (X = S, Se) monolayers","authors":"Zeinab Sohrabikia , Mahmoud Jafari , Bahram Abedi Ravan","doi":"10.1016/j.comptc.2024.115004","DOIUrl":"10.1016/j.comptc.2024.115004","url":null,"abstract":"<div><div>Strain engineering offers a means to tune the properties of two-dimensional (2D) materials, which is crucial for applications in energy storage, electronics, and optoelectronics. This study investigates the structural stability of two-dimensional hexagonal monolayers of lead sulfide (PbS) and lead selenide (PbSe). It also explores how applied compressive and tensile strains influence the electrical and optical properties of these semiconductors using density functional theory (DFT). The results indicate that PbS monolayers exhibit greater energetic stability than PbSe. We found that the electrical properties of these semiconductors, characterized by indirect band gaps larger than those of their corresponding bulk forms, can be modulated through the application of either compressive or tensile strain. Notably, the transition from an indirect to a direct band gap presents new possibilities for applications in optoelectronics. The peak band gap values for PbS and PbSe monolayers occur at −4% and −2% strain, respectively. Additionally, analysis of the real part of the dielectric function shows that as the structures are compressed, the static dielectric constant increases. The maximum value of the imaginary part, ε<sub>2</sub>(ω), for PbX monolayers is calculated for structures under −8% strain. Our results also reveal that the intensity of the absorption peaks decreases under tensile strain.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115004"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161361","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

Theoretical research of the NO and N2O reduction by char in oxy-fuel CFBC: Influence of H2O

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115006

Kaixuan Feng , Ruixiang Lin , Yuyan Hu , Yuheng Feng , Dezhen Chen , Tongcheng Cao , Qiulin Wang

{"title":"Theoretical research of the NO and N2O reduction by char in oxy-fuel CFBC: Influence of H2O","authors":"Kaixuan Feng , Ruixiang Lin , Yuyan Hu , Yuheng Feng , Dezhen Chen , Tongcheng Cao , Qiulin Wang","doi":"10.1016/j.comptc.2024.115006","DOIUrl":"10.1016/j.comptc.2024.115006","url":null,"abstract":"<div><div>Oxy-fuel CFBC has lower NO<sub>x</sub> emissions compared to air combustion, with the high H<sub>2</sub>O content affecting NO and N<sub>2</sub>O reduction. This study, using density functional theory and transition state theory, investigates the impact of H<sub>2</sub>O on the char model at the electronic level and its subsequent influence on NO and N<sub>2</sub>O reduction. Results reveal that H<sub>2</sub>O adsorbs onto the active site on char, forming hydroxyl groups and free H atoms. The unstable O atom in –OH group leads to benzene ring rearrangement in the char model, creating additional active sites. NO reduction follows two paths: producing CO(R1) or CO<sub>2</sub>(R2). For N<sub>2</sub>O reduction(<em>R</em>3), N<sub>2</sub>O reduction precedes benzene ring cracking, with CO<sub>2</sub> production providing more active sites. In R1, CO formation limits reactive sites and increases activation energy, while R2 and <em>R</em>3 favor CO<sub>2</sub> formation. Reaction pathways leading to CO<sub>2</sub> formation show lower activation energies and higher pre-exponential factors for N<sub>2</sub> release.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115006"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161363","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

Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115008

A.El Galta, R. Masrour

引用次数: 0

Dual cations sensing mechanism of a Al3+/Zn2+ sensor: Roles of ESIPT and TICT

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115040

Jing Huang , Bingqing Sun , Lei Liu

引用次数: 0

Machine learning predictive model to estimate the photo-degradation performance of stannates and hydroxystannates photocatalysts on a variety of waterborne contaminants

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115003

Anouar Soltani, Faiçal Djani, Yassine Abdesslam

{"title":"Machine learning predictive model to estimate the photo-degradation performance of stannates and hydroxystannates photocatalysts on a variety of waterborne contaminants","authors":"Anouar Soltani, Faiçal Djani, Yassine Abdesslam","doi":"10.1016/j.comptc.2024.115003","DOIUrl":"10.1016/j.comptc.2024.115003","url":null,"abstract":"<div><div>In this work, a comprehensive machine learning (ML) methodology was used to predict the degradation efficiency of different stannate and hydroxystannate photocatalysts on a wide range of waterborne pollutants. The structural, atomic features along with molecular fingerprints (MF) were used as descriptors of the crystalline phase of the photocatalysts and the organic compounds, respectively. The encoded features of the photocatalysts and contaminants along with the experimental variables of the degradation process are input to two ML models, named as RF (random forest) and KNN (K nearest neighbor). The RF model has achieved a very good prediction of the photocatalytic degradation efficiency (%) by different photocatalysts over a wide range of organic contaminants. The RF model performance was investigated by applying two different training strategies. The effects of different factors on photocatalytic degradation performance are further evaluated by feature importance analyses. Two illustrative applications on the use of the ML model for optimal photocatalyst selection and for assessing other types of photocatalysts for different environmental applications were provided.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115003"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160004","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

Mechanistic insights into the adjustable electronic buffering effect of C60 under electric fields for single-atom Cu catalysis in CO electroreduction

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115054

Lei-Xian Chen , Zi-Yang Qiu , Jing-Shuang Dang , Wei-Wei Wang

引用次数: 0

Theoretical evaluation of 17β-estradiol and 17α-ethinyl estradiol adsorption on reduced graphene oxide: Interactions, bonds, and energies

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2025.115087

Murielly Fernanda Ribeiro Bihain , Thiago Soares Silva , Raabe Freitas dos Santos , Cleidiane Cardoso Teixeira , Douglas Henrique Pereira

{"title":"Theoretical evaluation of 17β-estradiol and 17α-ethinyl estradiol adsorption on reduced graphene oxide: Interactions, bonds, and energies","authors":"Murielly Fernanda Ribeiro Bihain , Thiago Soares Silva , Raabe Freitas dos Santos , Cleidiane Cardoso Teixeira , Douglas Henrique Pereira","doi":"10.1016/j.comptc.2025.115087","DOIUrl":"10.1016/j.comptc.2025.115087","url":null,"abstract":"<div><div>The 17β-estradiol (E2) and 17α-ethinyl estradiol (EE2) are the main causes of estrogenic activities in aquatic bodies and sewage, mainly affecting the male and female reproductive systems, causing various disorders such as menstrual irregularities, infertility, endometriosis, polycystic ovary syndrome, spontaneous abortions and other illnesses. One technique for removing hormones from water bodies is using adsorption and the use of reduced graphene oxide (rGO) is interesting because rGO has excellent adsorption properties. In this context, the work aims to theoretically evaluate the interaction between 17β-estradiol (E2) and 17α-ethinyl estradiol (EE2) with reduced graphene oxide (rGO) matrix. The frontier molecular orbitals and the molecular electrostatic potential showed that the interactions between the adsorbate-adsorbent can occur through hydrogen bonds, −H … π and π … π interactions. The binding energy values showed that the interaction can occur, the enthalpies that the process is exothermic and the Gibbs energy that only the adsorption of E2 hormones with the rGO matrix is spontaneous. The classical hydrogen bonds vary between 1.924 Å and 2.781 Å. The topological parameters showed that almost all interactions are electrostatic, and non-covalent interaction analysis indicated the presence of Van der Waals interactions predominantly. In this way, it can be confirmed that the study showed the efficient use of the rGO matrix for the treatment of effluents that contain the hormones E2 and EE2.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115087"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160664","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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Boron oxide B5O6 and B5O6− clusters with a hexagonal B3O3 ring: Overturn of potential energy landscapes by one electron

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115021

Da-Zhi Li , Qiu-Hong Xu , He Bian , Shu-Juan Gao , Li-Juan Zhang , Ling Pei , Hua-Jin Zhai

{"title":"Boron oxide B5O6 and B5O6− clusters with a hexagonal B3O3 ring: Overturn of potential energy landscapes by one electron","authors":"Da-Zhi Li , Qiu-Hong Xu , He Bian , Shu-Juan Gao , Li-Juan Zhang , Ling Pei , Hua-Jin Zhai","doi":"10.1016/j.comptc.2024.115021","DOIUrl":"10.1016/j.comptc.2024.115021","url":null,"abstract":"<div><div>Boron oxide clusters feature novel structures and nonclassical chemical bonding, owing to the electron deficiency of boron. We report on a quantum chemical study on structural, electronic, and bonding properties of B<sub>5</sub>O<sub>6</sub> and B<sub>5</sub>O<sub>6</sub><sup>−</sup> clusters through global-minimum (GM) searches and electronic structure calculations. The neutral B<sub>5</sub>O<sub>6</sub> cluster is shown to assume a GM structure composed of a boroxol core, a terminal boronyl, and a terminal BO<sub>2</sub> group, which differs distinctly from anion GM B<sub>5</sub>O<sub>6</sub><sup>−</sup> cluster. The latter has a boroxol core and three terminal ligands: two boronyls and one O<sup>−</sup> unit. One electron completely overturns the potential energy surfaces of the present system, which is governed by the nature of frontier molecular orbitals in two types of structures. As a consequence, one electron can make a difference by as much as 2 − 3 eV. The structural transformation is also elucidated using a proposed possible mechanism of boronyl ligand migration.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115021"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161370","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 comparative study on the physical properties of Ba2XIO6 (X = Li, K) double perovskites alloys

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2024.115005

Malika Labidi , Sara Mender , Salima Labidi , Rachid Masrour , Ahmad Hakamy

{"title":"A comparative study on the physical properties of Ba2XIO6 (X = Li, K) double perovskites alloys","authors":"Malika Labidi , Sara Mender , Salima Labidi , Rachid Masrour , Ahmad Hakamy","doi":"10.1016/j.comptc.2024.115005","DOIUrl":"10.1016/j.comptc.2024.115005","url":null,"abstract":"<div><div>This work concerns the study of the physical properties of Ba<sub>2</sub>XIO<sub>6</sub> (X = Li, K) double perovskites alloys using first principles approach since the density functional theory implemented in Wien2k code. The exchange–correlation potential is treated by WC-GGA and mbJ-GGA. The negative formation energy of both alloys confirms the dynamic stability. Further, the elastic constants reveal that these compounds are mechanically stable and can be synthesized experimentally. The bulk, shear moduli, Young, Poisson’s ratio, anisotropic factor, and Vickers hardness values for these materials are determined using the results of the elastic constants. The Young’s modulus 3D representation showed that the Ba<sub>2</sub>KIO<sub>6</sub> material displays a strong anisotropy compared to Ba<sub>2</sub>LiIO<sub>6</sub>. Furthermore, the analysis of electronic band structures and the density of states reveal a semiconducting nature with direct band gaps of 2.340 eV, 4.213 eV 2.350 eV and 4.027 eV for Ba<sub>2</sub>LiIO<sub>6</sub> and Ba<sub>2</sub>KIO<sub>6</sub>, respectively, using WC-GGA and TB-mBj-GGA. Moreover, optical functions: absorption, refractive index, reflectivity and loss function are obtained.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115005"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160002","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