Peng Bao , Wenxiang Bian , Guibiao He , Yunfei Zhao , Yijia Guo , Feiyun She , Boliang Wang
{"title":"Directional design of interface and thermal performance for CL-20 using hollow fiber embed in desensitizer membranes","authors":"Peng Bao , Wenxiang Bian , Guibiao He , Yunfei Zhao , Yijia Guo , Feiyun She , Boliang Wang","doi":"10.1016/j.cplett.2024.141747","DOIUrl":"10.1016/j.cplett.2024.141747","url":null,"abstract":"<div><div>The explosive/desensitizer interface is the key to the thermal safety of polymer bonded explosive (PBX). Herein, a structural bionics coating was designed and fabricated on the surface of CL-20 to enhance the thermal safety of CL-20-based PBX. The film was composed of hollow fiber@desensitizer and its performances were recorded by SEM, XPS, TG-DSC, XRD, mechanical sensitivity tester, slow cook-off tester and ignition tester, respectively. The morphology and surface performance showed that CL-20 was completely coated by composite film. Notably, the XRD results provide crucial safety assurance for the preparation process. The aqueous polyurethane emulsion (ATPU)@TiO<sub>2</sub> nanotube film endowed the <em>T</em><sub>p0</sub> and <em>T</em><sub>b</sub> of CL-20 from 218.15℃ and 220.27℃ up to 228.38℃ and 230.92℃, respectively. Meanwhile, the thermal respond reaction of CL-20-based PBX charge occurred at more than 232℃ during slow cook-off heating. These results indicated that the thermal stability of CL-20 was significantly improved. Most importantly, the microcrystalline wax (MW)@multiwalled carbon nanotube (MNCNTs) film brought mechanical critical load of CL-20 from 60 N and 3.5 J to 288 N and 14.6 J, respectively. This improvement allows for the handling of composite explosives using conventional protocols. The ATPU@MNCNTs also increased friction critical load of CL-20 up to the level of WO<sub>3</sub>/Al nanothermite (360 N). In ignition testing, the composite particle underwent rapid thermal decomposition, emitting yellow smoke without combustion. Among the particles, H-3# exhibited the slowest decomposition rate. These findings could offer valuable insights for the broad application of CL-20.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141747"},"PeriodicalIF":2.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655880","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":"Pure rotational spectroscopic measurements on a uranium-containing polyatomic compound: SUO2","authors":"Joshua E. Isert , G.S. Grubbs II , S.A. Cooke","doi":"10.1016/j.cplett.2024.141726","DOIUrl":"10.1016/j.cplett.2024.141726","url":null,"abstract":"<div><div>Ground-state rotational constants were determined from the rotational spectra of two isotopologues (S-32 and S-34) of SUO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. For <sup>32</sup>SUO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> it was determined that <span><math><mrow><msub><mrow><mi>A</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo></mrow></math></span> 5150.34(17) MHz, <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo></mrow></math></span> 2950.302(12) MHz, and <span><math><mrow><msub><mrow><mi>C</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo></mrow></math></span> 1872.933(13) MHz. The SUO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> molecules were produced using a laser ablation nozzle inside of a chirped pulse Fourier transform microwave spectrometer operating between 8 GHz and 18 GHz. The obtained rotational constants and Kraitchman substitution coordinates for sulfur are in very good agreement with those obtained from quantum chemical calculations.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141726"},"PeriodicalIF":2.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655889","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":"Rational design of spacer cations toward efficient and stable 2D/3D heterostructure perovskite solar cells","authors":"C. Deger","doi":"10.1016/j.cplett.2024.141734","DOIUrl":"10.1016/j.cplett.2024.141734","url":null,"abstract":"<div><div>The integration of 2D and 3D perovskite materials can enhance the stability and efficiency of perovskite solar cells. This study examines the impact of modifying common organic spacers—2AI, PEA, and FPEA—with formamidinium (FA), guanidinium (GA), and methylenediammonium (MDA) cations on the interface between 2D and 3D layers in FAPbI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> perovskite materials. Structural analysis, electrostatic mapping, and energy calculations reveal that GA modification strengthens binding but destabilizes stacking, while MDA modification improves stability and charge transfer. These findings offer valuable insights into optimizing organic spacer modifications for 2D/3D perovskite solar cell performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141734"},"PeriodicalIF":2.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655892","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":"Boosting the catalytic performance of carbon nitrides for overall water splitting by tuning the C/N ratio: A theoretical investigation","authors":"Afshan Mohajeri, Fatemeh Ansari","doi":"10.1016/j.cplett.2024.141750","DOIUrl":"10.1016/j.cplett.2024.141750","url":null,"abstract":"<div><div>We systematically study the catalytic activity of carbon nitride materials by controlling the carbon-to-nitrogen ratio and engineering their morphological structure. The electrocatalytic activities of five types of carbon nitrides with different C/N ratios— C<sub>4</sub>N, C<sub>3</sub>N, C<sub>2</sub>N, CN, and C<sub>3</sub>N<sub>4</sub> — toward the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) are theoretically evaluated. The results show that the OER overpotential decreases as the nitrogen content increases, reaching its lowest value in CN. Our results highlight CN as a bifunctional electrocatalyst with acceptable performance with overpotentials of 0.76 and 0.05 V for OER and HER, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141750"},"PeriodicalIF":2.8,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721829","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}
Kun Yao Liang , Ye Feng Wang , Ke Zhen Hui , Jing Hui Zeng
{"title":"Enhanced ferroelectric photovoltaics by interfacial conductivity by stacking of bismuth ferrite and titanium dioxide thin films","authors":"Kun Yao Liang , Ye Feng Wang , Ke Zhen Hui , Jing Hui Zeng","doi":"10.1016/j.cplett.2024.141751","DOIUrl":"10.1016/j.cplett.2024.141751","url":null,"abstract":"<div><div>Ferroelectric photovoltaic devices were assembled by direct stacking of bismuth ferrite (BFO) thin film with titanium dioxide (TiO<sub>2</sub>) thin film deposited on fluorine tin oxide (FTO) substrates. An enhanced short-current density of 4.06 mA/cm<sup>2</sup> was received. The conductive atomic force microscopy (CAFM) confirms one order of magnitude increase on the collecting currents after coating of TiO<sub>2</sub> on BFO thin film, majorly contributing from the interfaces among TiO<sub>2</sub> and BFO particles. The ferroelectric photovoltaics generate an open-circuit voltage (<em>V</em><sub>OC</sub>) of 1.66 V and a power conversion efficiency (PCE) of 4.18 %, benefiting from the enhanced conductivity of the thin film.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141751"},"PeriodicalIF":2.8,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655887","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}
Ghulam M. Mustafa , Muhammad Waseem , M. Ammar Yasir , N.A. Noor , Sohail Mumtaz , Shahid Atiq , Khalid M. Elhindi
{"title":"Exploring the ferromagnetic semiconducting and transport properties of Na2ReX6 (X = Cl and Br) for spintronic and thermoelectric applications","authors":"Ghulam M. Mustafa , Muhammad Waseem , M. Ammar Yasir , N.A. Noor , Sohail Mumtaz , Shahid Atiq , Khalid M. Elhindi","doi":"10.1016/j.cplett.2024.141748","DOIUrl":"10.1016/j.cplett.2024.141748","url":null,"abstract":"<div><div>This study explores the<!--> <!-->ferromagnetic semiconducting nature of Na<sub>2</sub>ReX<sub>6</sub> (X = Cl and Br) double perovskites utilizing WIEN2k code. The lattice constant increases from 9.88, and 10.52 Å, and computed elastic constants, Poisson, and Pugh’s ratio validate their mechanical stability. In addition, the electronic band structure demonstrates a ferromagnetic semiconducting nature with a large band gap of 3.8 and 3.0 eV, and the<!--> <!-->value of the<!--> <!-->magnetic moment is witnessed as 3.0 μ<sub>B</sub> which is suitable for their spintronic applications. The ZT value is noticed as 0.75 and 0.76 illustrating their potential for thermoelectric applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141748"},"PeriodicalIF":2.8,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655886","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":"[o-C2B10H10]3 as a trimer aggregate of spherical aromatic carboranes. Persistence and interplay between spherical aromatic states","authors":"Peter L. Rodriguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2024.141752","DOIUrl":"10.1016/j.cplett.2024.141752","url":null,"abstract":"<div><div>Envisaging cluster-based materials requires a fundamental understanding of the aggregation processes and resulting properties. The inherent spherical aromatic properties of carboranes trigger further evaluation of the persistence of such property in the resulting cluster aggregate. Here, we evaluated the formation of a trimeric species based on the neutral [<em>o</em>-C<sub>2</sub>B<sub>10</sub>H<sub>12</sub>] cluster on the [<em>o</em>-C<sub>2</sub>B<sub>10</sub>H<sub>10</sub>]<sub>3</sub> form. The obtained results show that the inherent spherical aromatic characteristics of the constituent building units remain in the resulting trimer aggregate as three spherical aromatic states. Thus, cluster-based materials can be envisaged from stable spherical aromatic units, guiding further experimental realization of cluster-based aggregates.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141752"},"PeriodicalIF":2.8,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655882","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}
E.L. Fertman , A.V. Fedorchenko , E. Čižmár , Yu.G. Pashkevich , M. Holub , V. Tkáč , R. Tarasenko , A. Feher , C.S. Neves , D.E.L. Vieira , A.N. Salak
{"title":"Cluster spin glass behaviour of Co2+−Al3+ layered double hydroxides","authors":"E.L. Fertman , A.V. Fedorchenko , E. Čižmár , Yu.G. Pashkevich , M. Holub , V. Tkáč , R. Tarasenko , A. Feher , C.S. Neves , D.E.L. Vieira , A.N. Salak","doi":"10.1016/j.cplett.2024.141745","DOIUrl":"10.1016/j.cplett.2024.141745","url":null,"abstract":"<div><div>Frequency-dependent magnetic behaviour of cobalt-aluminium layered double hydroxides (LDH) with the Co/Al ratio of 2 and 3, was studied between 2 and 300 K. It was found from analysis of the temperature-dependent <em>ac</em> magnetic susceptibility that these LDH exhibit a magnetic cluster spin glass behaviour regardless of their basal spacing value and the Co/Al ratio as evidenced by <em>E</em><sub>A</sub><em>/k</em><sub>B</sub><em>T</em><sub>0</sub> > 1 relation obtained using Vogel-Fulcher law. The obtained values of Mydosh parameters in the range of 0.017–0.052 suggest that some of these materials are not far from the canonical spin glasses, implying a rather small size of the magnetic clusters.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141745"},"PeriodicalIF":2.8,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721832","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":"First excited singlet state aromaticity of macroheterocycles","authors":"Lenara Valiulina , R. Valiyev , Victor Cherepanov","doi":"10.1016/j.cplett.2024.141742","DOIUrl":"10.1016/j.cplett.2024.141742","url":null,"abstract":"<div><div>The ground and first excited singlet and triplet states of porphine, tetraoxa-isophlorin, and tetraoxa[8]circulene have been studied in terms of aromaticity. The magnetically induced ring-currents have been calculated at the density functional theory and ab initio (CASSCF) levels of theory to assess aromaticity. Based on the analysis of the expression for the ring-current density in the first excited singlet state, a spectroscopic criterion for antiaromaticity in the S<sub>1</sub> state has been proposed. The antiaromatic S<sub>1</sub> state is expected for molecules with low-lying magnetic dipole-allowed electronic transitions S<sub>1</sub> → S<sub>n</sub>, where the transition energy is less than 1.0 eV.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141742"},"PeriodicalIF":2.8,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655885","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}
Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie
{"title":"The stabilization effects of macrocyclic hosts on novel sandwich dimers M2Cp2 (M = Be and Mg) and their fluoro derivatives","authors":"Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie","doi":"10.1016/j.cplett.2024.141741","DOIUrl":"10.1016/j.cplett.2024.141741","url":null,"abstract":"<div><div>In this work, the host–guest chemistry of macrocyclic hosts with M<sub>2</sub>Cp<sub>2</sub> (M = Be and Mg) and their fluoro derivatives (M<sub>2</sub>Cp<sub>2</sub>F<sub>10</sub>) have been systematically investigated by using DFT calculations. Four suitable host molecules were selected to encapsulate guest molecules to improve their structural stability. All hosts can form 1:1 inclusion complexes with M<sub>2</sub>Cp<sub>2</sub> and M<sub>2</sub>Cp<sub>2</sub>F<sub>10</sub>, and the structural stability is mainly due to the non-bonding interactions. In comparison, the stabilizing effect of macrocyclic hosts on Mg<sub>2</sub>Cp<sub>2</sub> is stronger than that on Be<sub>2</sub>Cp<sub>2</sub>, as do their fluoro derivatives, and the inclusion ability of prism[5]arene to Be<sub>2</sub>Cp<sub>2</sub> is noteworthy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141741"},"PeriodicalIF":2.8,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655888","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}