Computational and Theoretical Chemistry最新文献

{"title":"Reactive molecular dynamics simulations on the thermal decomposition of core–shell structured CL-20@Al nanoparticle under external electric field","authors":"Zijian Sun,&nbsp;Weihua Zhu","doi":"10.1016/j.comptc.2024.115059","DOIUrl":"10.1016/j.comptc.2024.115059","url":null,"abstract":"<div><div>The objective of this study is to investigate the thermal decomposition process of CL-20 nanoparticles (NPs) and CL-20@Al NPs with a core–shell structure using reactive force field (ReaxFF) molecular dynamics (MD) method at different electric field strengths. The CL-20@Al NP releases more energy than the unmodified CL-20 NP. The time of the C<img>N bond breaking was affected by the electric field strength. The electric field inhibits the output of both H₂O and CO₂. Meanwhile, it suppresses the production of nitrogen oxides, especially at 0.5 V/Å. The size of aluminized agglomerates increases with the increase of the electric field strength. These findings may provide valuable guidance for the design and development of energetic aluminized explosives.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115059"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160074","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}

{"title":"The effect of nitrogen on the surface hydrogen absorption and diffusion behavior of ZrCo alloy","authors":"Binjing Zhang ,&nbsp;Bosang Luo ,&nbsp;Huaqin Kou ,&nbsp;Ge Sang ,&nbsp;Wenhua Luo","doi":"10.1016/j.comptc.2024.115058","DOIUrl":"10.1016/j.comptc.2024.115058","url":null,"abstract":"<div><div>The susceptibility of ZrCo to air impurities hinders its potential as a candidate for storing deuterium and tritium. The adsorption characteristics of nitrogen on the ZrCo (110) surface were investigated in this study, along with the influence of nitrogen adhesion on the adsorption, dissociation, and diffusion of hydrogen on the surface. The findings suggest that the surface adsorption of N₂ on the alloy is limited by the robustness of the N<img>N bond, posing a formidable challenge for the spontaneous dissociation of N₂. Nitrogen molecules tend to be stably adsorbed on B3 site on the surface, while the presence of N₂ molecules on the surface does not significantly impact on hydrogen adsorption and dissociation at neighboring sites. When a N₂ occupies the B3 site, the migration difficulty of hydrogen atoms on the surface remains relatively unchanged, while the potential barrier for inward diffusion of H from the surface increases. The hydrogen storage performance of ZrCo is ultimately diminished.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115058"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160086","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}

{"title":"In-Silico scrutinization of (Al, Ga, B, Si, Ge, and P)-doped C60 in sensing EGCG: An application based DFT study","authors":"Praval Pratap Singh ,&nbsp;Chandraniv Dey ,&nbsp;Biswajit Dhal,&nbsp;S. Birupakshya Muduli,&nbsp;Sudip Chakraborty","doi":"10.1016/j.comptc.2024.115001","DOIUrl":"10.1016/j.comptc.2024.115001","url":null,"abstract":"<div><div>Since the invention of the biological sensor, many proposals and techniques have been developed to improve biosensor functionality. Because of its unique physicochemical properties, the recently developed carbon material “fullerene” improves the possibilities for developing highly sensitive biosensors. This study aims to conduct a computational investigations on utilization of fullerene (C₆₀) and the addition of elements as impurities into the same (doped-C₆₀) as sensors for EGCG. The introduction of impurities into nanomaterial structures increases intermolecular interaction. The fullerene structure, doped with Al, Ga, B, Si, Ge, and P, has been studied as an adsorbent. Density Functional Theory (DFT) based methods are used to investigate the interaction between fullerene or doped fullerene and EGCG. The interaction between the optimized doped structures and the optimized EGCG structure was investigated using the hybrid functional B3LYP, and 6-31G(d) basis set. To the best of our knowledge, this is the first such observation related to the intermolecular interaction between EGCG and doped-C₆₀ and its sensitivity. The sensitivity of the doped-C₆₀ towards EGCG were evaluated by the HOMO–LUMO energy gap and Conceptual Density Functional Theory (CDFT). The results depict Al-doped fullerene shows higher interaction/adsorption potential and sensitivity towards EGCG, as compared to the other studied C₆₀ materials. To acquire knowledge about the nature of intermolecular interactions during the adsorption phenomena, we have computed the Quantum Descriptors, Density of States(DOS) plots, Quantum Theory of Atoms in Molecules (QTAIM), and Non-Covalent Interaction (NCI) analysis. By creating high-sensitivity sensors for bioactive molecules like polyphenolic compounds (EGCG) in exploration of variety of dopants can be used in drug delivery, public health, and environmental monitoring. So, this study aims to improve biosensor technology and lays the foundations for future modular and accurate molecular sensor designs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115001"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160641","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}

{"title":"Coherent electron transport through multiple π-π stacked benzene rings","authors":"Yukihito Matsuura","doi":"10.1016/j.comptc.2024.115052","DOIUrl":"10.1016/j.comptc.2024.115052","url":null,"abstract":"<div><div>Charge transport through π–π stacking is vital for electron transport in doped conducting polymers. Multiple π–π-stacked benzene rings were constructed using ethylene bridges, as in [2,2]-paracyclophane, and charge transport across the benzene rings was observed using a scanning tunneling microscope (STM) break-junction technique. In this study, molecular models of stacked benzene rings were constructed, and electron transport was examined using the Landauer model based on first-principles methods. The conductance of the molecule optimized in the charged state increases by approximately 10 times compared to that in the neutral state. Although it should be noted that these calculations concern the electrical conduction of neutral molecules using the chemical structure in the cationic state, the coherent electron transport through π–π stacking, optimized in the charged state, is not predicted to increase significantly. This study provides a guideline for understanding the electrical conduction mechanism in π-conjugated conducting polymers.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115052"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160644","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}

{"title":"Integral equation theory study of the two dimensional SRSS model","authors":"Matevž Turk,&nbsp;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}

{"title":"Strain engineering of electrical and optical properties of two dimensional hexagonal PbX (X = S, Se) monolayers","authors":"Zeinab Sohrabikia ,&nbsp;Mahmoud Jafari ,&nbsp;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, ε₂(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}

{"title":"Theoretical research of the NO and N2O reduction by char in oxy-fuel CFBC: Influence of H2O","authors":"Kaixuan Feng ,&nbsp;Ruixiang Lin ,&nbsp;Yuyan Hu ,&nbsp;Yuheng Feng ,&nbsp;Dezhen Chen ,&nbsp;Tongcheng Cao ,&nbsp;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_x emissions compared to air combustion, with the high H₂O content affecting NO and N₂O reduction. This study, using density functional theory and transition state theory, investigates the impact of H₂O on the char model at the electronic level and its subsequent influence on NO and N₂O reduction. Results reveal that H₂O 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 CO₂(R2). For N₂O reduction(<em>R</em>3), N₂O reduction precedes benzene ring cracking, with CO₂ production providing more active sites. In R1, CO formation limits reactive sites and increases activation energy, while R2 and <em>R</em>3 favor CO₂ formation. Reaction pathways leading to CO₂ formation show lower activation energies and higher pre-exponential factors for N₂ 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}

{"title":"Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives","authors":"A.El Galta,&nbsp;R. Masrour","doi":"10.1016/j.comptc.2024.115008","DOIUrl":"10.1016/j.comptc.2024.115008","url":null,"abstract":"<div><div>The structural, electronic, magnetic, thermal, and thermodynamic properties of two new Heusler alloys, Rh₂TbY (Y = Ga and In), have been investigated using Ab initio calculations. The analysis employed Generalized Gradient Approximation(GGA), GGA + U (Hubbard parameter), Local Density Approximation (LDA) and modified Becke-Johnson (mBJ) potentials, focusing on the ferromagnetic phase of these materials. The equilibrium lattice parameters in this structure were determined. The electronic properties indicated that the Rh₂TbY exhibits metallic with ferromagnetic behavior. Thermodynamic parameters were evaluated under effect of temperature and pressure using the quasi-harmonic Debye model. Additionally, the thermal properties suggest that both compounds have potential for thermoelectric applications at elevated temperature.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115008"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161371","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}

{"title":"Dual cations sensing mechanism of a Al3+/Zn2+ sensor: Roles of ESIPT and TICT","authors":"Jing Huang ,&nbsp;Bingqing Sun ,&nbsp;Lei Liu","doi":"10.1016/j.comptc.2024.115040","DOIUrl":"10.1016/j.comptc.2024.115040","url":null,"abstract":"<div><div>Precise detection of metal ions with the aid of fluorescence sensors are gaining increasing attention. A comprehensive understanding of the sensing mechanism towards different ions are of great importance for the design of such sensors. This contribution performs a comprehensive investigation on the photophysical process as well as the sensing mechanism of a typical fluorescence sensor for both Al³⁺ and Zn²⁺. The photophysical process of the sensor is uncovered by exploring its excited state potential energy surface. An ESIPT process is observed which further generates a non-emissive TICT state. Hence, the fluorescence of the sensor is off. Al³⁺ and Zn²⁺ are proved to form strong coordination bonds with the sensor which locks the twist motion of it. The original TICT state is then removed and the fluorescence is turned on. The selectivity of the sensor against Pb²⁺ and Hg²⁺ is also clarified.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115040"},"PeriodicalIF":3.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161376","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}

{"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,&nbsp;Faiçal Djani,&nbsp;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}