Chemical Physics最新文献

{"title":"Structural and spectral characterizations of mono-nitrogen doped C70 fullerene by soft X-ray spectroscopy","authors":"Zhi-Ang Jiang,&nbsp;Hai-Bo Li,&nbsp;Hao-Qing Zhu,&nbsp;Yong Ma,&nbsp;Xiu-Neng Song","doi":"10.1016/j.chemphys.2024.112523","DOIUrl":"10.1016/j.chemphys.2024.112523","url":null,"abstract":"<div><div>C70 fullerene and its five mono-nitrogen-doped C69N derivatives were identified by calculated x-ray photoelectron spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectra on density functional theory (DFT) level. The results show that the NEXAFS spectra are more ideal to identify C69N isomers accurately. Furthermore, the relationship between the spectra and local structures is discussed as well. The analysis of XPS and NEXAFS spectra for C69N isomers can help in understanding the preparation and modification of these materials and providing a theoretical foundation for the development of nitrogen-doped fullerenes.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112523"},"PeriodicalIF":2.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701713","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":"Investigation on the development of Novel PAM structure as high-performance clay inhibitor in HT/HP conditions by using functional groups","authors":"Matamba Musungayi Georges ,&nbsp;Kai Wang ,&nbsp;Jiafang Xu ,&nbsp;Mbombo Musau Christelle ,&nbsp;Wetshondo Osomba Dominique ,&nbsp;Camara Moussa","doi":"10.1016/j.chemphys.2024.112517","DOIUrl":"10.1016/j.chemphys.2024.112517","url":null,"abstract":"<div><div>Polyacrylamide (PAM) molecular structures are not stable at higher temperatures, limiting their effectiveness in water-based drilling fluid (WBDF) applications. This study focuses on identifying functional groups that can enhance the thermal stability of PAM structure. It presents a comprehensive and comparative analysis of the swelling inhibition capacity of both low and high molecular weight (MW) PAM-based polymers at high temperature and high pressure (HT/HP). The mechanism by which modified PAM interacts with and adsorbs to the clay (Na-MMT) surface is examined, along with an analysis of the surface properties of the clay minerals. Therefore, molecular dynamic (MD) simulation results revealed that the Novel PAM polymers with high MW containing ethyl and benzyl groups demonstrate greater stability and more controlled deformation behavior compared to conventional PAM at HT conditions. Surface modification and hydrophobic effects were observed in the interactions between polymers and Na-MMT. Low MW PAM-based polymers showed larger fluctuations in d-spacing, indicating various or more disruptive interactions. In contrast, the insertion of high MW PAM-based polymer resulted in significantly narrower and lower d-spacing fluctuation ranges. The Novel PAM exhibited superior performance, providing lower d-spacing fluctuations compared to both low MW PAM-based polymers and standard PAM. Across a temperature range from 300 to 600°K, the Novel PAM consistently improved polymer adsorption on the Na-MMT surface compared to standard PAM. Indicating that the modifications effectively reduce the interaction between Na-MMT particles and water molecules while enhancing the interaction between the polymer and Na-MMT, potentially leading to more stable structures in HT/HP environments. The enhanced stability suggests that Novel PAM is more suitable for WBDF applications, as it is less prone to structural changes and can maintain its integrity under harsh conditions. The modifications provide the polymer with better resilience, potentially leading to improved performance in practical applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112517"},"PeriodicalIF":2.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701714","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":"Modulated electronic properties of borophene nanoribbons using copper and oxygen atoms","authors":"Weihua Wang,&nbsp;Junchi Ma,&nbsp;Yuxuan Wang,&nbsp;Fushi Jiang,&nbsp;Kunpeng Zhou,&nbsp;Peifang Li","doi":"10.1016/j.chemphys.2024.112520","DOIUrl":"10.1016/j.chemphys.2024.112520","url":null,"abstract":"<div><div>The electronic and optical properties of borophene nanoribbons, influenced by the adsorption of copper (Cu) and oxygen (O) atoms in various configurations, were studied using first-principles calculations. The findings indicated that the most stable configuration, with the minimum adsorption energy of −9.09 eV, was achieved with double-upper center adsorbed double O atoms. By varying the adsorption positions and the number of Cu and O atoms, borophene nanoribbons were successfully tuned to transform into direct and indirect band-gap semiconductors. In particular, borophene nanoribbons with single and double-upper center adsorbed Cu atoms exhibited direct band gaps of 0.083 eV and 0.185 eV, respectively. In contrast, the double-upper center adsorbed double O atoms configuration resulted in an indirect band gap of 0.039 eV. The results further demonstrated that the Fermi levels crossed into the valence band, displaying p-type degenerate semiconductor characteristics for configurations with single and double-upper center adsorbed Cu atoms as well as double-upper center adsorbed double O atoms.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112520"},"PeriodicalIF":2.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701812","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":"Construction of dual-output molecular logic circuit based on bovine serum albumin loaded with two fluorescent compounds","authors":"Yulin Mo ,&nbsp;Shirong Dong ,&nbsp;Haibin Lin","doi":"10.1016/j.chemphys.2024.112531","DOIUrl":"10.1016/j.chemphys.2024.112531","url":null,"abstract":"<div><div>Most fluorescent compounds have only one fluorescence emission peak, it is difficult to directly construct double-output or triple-output molecular logic devices using a single fluorescent compound. Therefore, this paper proposes using bovine serum albumin (BSA) as a carrier to load 5-sulfosalicylic acid and fluorescein isothiocyanate at different sites of BSA to synthesize the L₁/L₂@BSA complex, and based on fluorescence resonance and electron exchange energy transfer (or hybrid FRET-DET) to construct a dual-output molecular logic circuit. This construction of double-output molecular logic devices based on the combination of two fluorescent compounds using BSA as a carrier can not only perform controllable screening and combination according to the requirements of excitation wavelength or emission wavelength, but perhaps also build an ideal research model for exploring the energy transfer mechanism of multi-molecular coupled exciton fields.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112531"},"PeriodicalIF":2.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701712","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":"Ice-grain impact on a rough amorphous silica surface","authors":"Raihan Alfaridzi ,&nbsp;Herbert M. Urbassek ,&nbsp;Yudi Rosandi","doi":"10.1016/j.chemphys.2024.112529","DOIUrl":"10.1016/j.chemphys.2024.112529","url":null,"abstract":"<div><div>Using molecular dynamics simulation, we analyze the collision between a water-ice grain and a silica surface. Both a flat and porous surfaces are studied. We find that the presence of pores in the silica sample and the induced roughness of the silica surface significantly influence the collision outcome. The presence of pores on the surface increases the contact area of the colliding grain with the silica sample, and consequently also the number of reaction products, i.e., water dissociation products and silanol groups formed at the silica surface. The effect is maximum if the pore size is of the order of the grain radius. In addition, the presence of pores on the surface allows for the penetration of water molecules under the surface, molecule ejection from the colliding ice grain is enhanced, and dissipation of the collision energy into the sample is hindered.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112529"},"PeriodicalIF":2.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701813","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":"Fabrication and electrochemical investigations of nanostructured PtSn-NiTiO3 heterostructured electrocatalysts for direct methanol oxidation","authors":"V. Chellasamy ,&nbsp;P. Thangadurai","doi":"10.1016/j.chemphys.2024.112516","DOIUrl":"10.1016/j.chemphys.2024.112516","url":null,"abstract":"<div><div>The methanol oxidation reaction of a PtSn nanoparticle decorated NiTiO₃ nanostructured material system is reported in this paper. NiTiO₃ and PtSn nanoparticles were formed in rhombohedral and cubic phases, respectively. The crystallite size of the PtSn nanoparticles was calculated to be 2.8 nm from the XRD peak parameters and TEM studies. The surface plasmon resonance peak observed at 308 nm indicates the decoration of PtSn-NiTiO₃ nanostructures with Pt nanoparticles on the surface. The chemical oxidation states investigated by XPS showed a metallic state of Pt and Sn with a small amount of surface oxidization. From the electrochemical analysis, the Pt_0.5Sn_0.5-NiTiO₃ nanostructures showed superior electrocatalytic performance with higher electrochemical surface area (252 m²/g), high current density (196 mA/cm²), lower Tafel value (161.31 mV/dec) and small charge transfer resistance. This work demonstrated that the Pt_0.5Sn_0.5 −NiTiO₃ nanostructure would be a suitable electrocatalyst for oxidation for methanol in DMFC.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112516"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654878","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":"Facile synthesis of molecularly-imprinted magnetic-MoS2 nanosheets for selective and sensitive detection of ametryn","authors":"Mustafa Bilici,&nbsp;Adem Zengin","doi":"10.1016/j.chemphys.2024.112526","DOIUrl":"10.1016/j.chemphys.2024.112526","url":null,"abstract":"<div><div>In the present study, a novel analytical method was developed for selective and sensitive detection of ametryn in tap and lake water samples based on molecular imprinting technology with high performance liquid chromatography-ultraviolet detection. For this purpose, molecularly-imprinted magnetic MoS₂ (MIP@mag-MoS₂) particles were synthesized via surface initiated reversible addition-fragmentation chain transfer polymerization. The investigation of the rebinding properties, selective recognition ability, and reusability of the MIP@mag-MoS₂ demonstrated their high adsorption capacity, outstanding selectivity, rapid adsorption kinetics, and capability for multiple uses, with an imprinting factor of 4.39. The detection limits for ametryn were 0.031 µ g/L and 0.041 µ g/L in tap water and lake water, respectively. The proposed method also had high recovery percentage and low relative standard deviations for the water samples spiked with ametryn. The results suggest that the combination of mag-MoS₂ with MIP layer is a prospective alternative analytical method for quantification of ametryn.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112526"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654876","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":"Molecular dynamics of deformation and fragmentation processes in liquid droplets under pulsed electric field","authors":"Chuanke Liang,&nbsp;Zexin Liu,&nbsp;Yeqi Yan,&nbsp;Yancheng Tao,&nbsp;Tao Li,&nbsp;Hailong Chen","doi":"10.1016/j.chemphys.2024.112519","DOIUrl":"10.1016/j.chemphys.2024.112519","url":null,"abstract":"<div><div>The deformation and breakup of droplets are widely observed in various aspects of production and daily life. Using molecular dynamics simulations, this study primarily investigated the deformation and breakup of droplets in a nitrogen environment under pulsed electric fields of different frequencies. The results indicate that the droplet deformation undergoes periodic changes under the influence of the pulsed electric field. At equivalent electric field strengths, droplets are more likely to break under a 6.25 GHz pulsed electric field compared to a 25 GHz pulsed electric field, where droplet deformation remains stable without breaking. At every frequency, the bond energy of water molecules consistently decreases. The solvent-accessible surface area changes with the electric field at 6.25 GHz. Furthermore, the minimum value of hydrogen bond quantity reached under high-frequency pulsed fields is higher than that under low-frequency fields. The change in hydrogen bond quantity is inversely proportional to the solvent-accessible surface area. These findings provide insights into the microscopic mechanisms of droplet deformation and breakup, offering a reference for future studies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112519"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701716","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":"Adsorption and work function type sensing of SF6 decompositions (SO2, SOF2, SO2F2, H2S and HF) based on Fe and Cu decorated B4CN3 monolayer. A first-principles study","authors":"Hamza Ahmad ,&nbsp;Xianshan Li ,&nbsp;Basheer Ahmed Kalwar ,&nbsp;Xinyu Tan ,&nbsp;Muhammad Rafique Naich","doi":"10.1016/j.chemphys.2024.112522","DOIUrl":"10.1016/j.chemphys.2024.112522","url":null,"abstract":"<div><div>During frequent arc-quenching operations, SF₆ gas in SF₆ power circuit breakers decomposes into sulfur-based gases, which eventually causes weakening of quenching ability of SF₆ gas. Therefore, such decompositions must be sensed and captured timely to avoid any malfunctioning of SF₆ circuit breaker. Here we investigate the sensing/adsorption and release of SF₆ decompositions (SO₂, SOF₂, SO₂F₂, H₂S, and HF) on a monolayer B₄CN₃ through first-principles calculations. Pure B₄CN₃ is unable to capture gas molecules due to insufficient adsorption energy, resulting in their rapid release. However, with Fe and Cu decoration on B₄CN₃, adsorption and release are greatly improved. The mechanism included evaluating band structure, work functions (Φ), and transport transmission (I-V). The order of gas adsorption/sensitivity of Fe and Cu decorated B₄CN₃ to target gases is SOF₂ &gt; SO₂F₂ &gt; SO₂ &gt; H₂S &gt; HF. Moreover, despite having lower adsorption energies, Cu decorated B₄CN₃ is more sensitive to all gas molecules than Fe decorated, indicating no direct impact of higher adsorption energy to sensitivity. Gas molecule release time at room temperature can be reduced to nanoseconds either by rising the temperature to 499 K or by just exposing to UV radiation. Our study presents theoretical insights into the gas sensing capabilities of Fe and Cu decorated B₄CN₃ monolayers for SF₆ decompositions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112522"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654960","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 assisted designing of hole-transporting materials for high performance perovskite solar cells","authors":"Muhammad Saqib ,&nbsp;Uzma Shoukat ,&nbsp;Mohamed Mohamed Soliman ,&nbsp;Shahida Bashir ,&nbsp;Mudassir Hussain Tahir ,&nbsp;Hamdy Khamees Thabet ,&nbsp;Mohamed Kallel","doi":"10.1016/j.chemphys.2024.112515","DOIUrl":"10.1016/j.chemphys.2024.112515","url":null,"abstract":"<div><div>In recent years, the advancement of perovskite solar cells has accelerated, leading to continuous performance improvements. Over the past few years, machine learning (ML) has gained popularity among scientists researching perovskite solar cells. In this study, ML is used to screen hole-transporting materials for perovskite solar cells. To construct machine-learning (ML) models, data from prior investigations are collected. Out of four machine learning algorithms trained for predicting reorganization energy (Rh), the gradient boosting regression model stood out as the most effective, attaining an R² value of 0.89. Data visualization analysis is then utilized to scrutinize the patterns within the dataset. 10,000 new compounds are generated. Chemical space of generated compounds is visualized using various measures. Minor structural modifications resulted in only a slight alteration in reorganization energy (Rh). The newly introduced multidimensional framework has the potential to efficiently screen materials in a short amount of time.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112515"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654974","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}