{"title":"Surface PEGylation of Poly(Ethylenimine) dendrimers grafted magnetic nanoparticles as a pH and magnetic targeting responsive system for Cytarabine drug delivery","authors":"Saeed Falah Mashak , Elham Moniri , Fatemeh Azarakhshi , Shadab Shahsavari , Niloufar Torabi Fard","doi":"10.1016/j.cplett.2024.141722","DOIUrl":"10.1016/j.cplett.2024.141722","url":null,"abstract":"<div><div>A pH and magnetically dual responsive platform was synthesized by PEGylation of poly (ethylenimine) dendrimers grafted magnetic nanoparticles for targeted cytarabine delivery. Characterization techniques confirmed the platform structure and properties. Optimal drug adsorption occurred at pH 8, with an adsorbent dosage of 0.01 g, and 60 min of contact time at 298 K. Pseudo-second-order kinetic and Langmuir isotherm models best fit the adsorption data. The thermodynamic data shows that drug adsorption is a favorable and spontaneous process. Drug release rates were 61.45 % and 21.92 % at pH 5.6 and 7.4 over 6 h. The release kinetics followed Korsmeyer-Peppas model, showing non-Fickian behavior.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141722"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561268","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}
Hongwei Ding, Zengming Qin, XuZhou Sun, BaoKu Wang, Feng Wang
{"title":"Pd-Adsorbing CrS2 monolayer as sensing material for detecting CO, C2H2, and C2H4 in dissolved gases: A first-principles study","authors":"Hongwei Ding, Zengming Qin, XuZhou Sun, BaoKu Wang, Feng Wang","doi":"10.1016/j.cplett.2024.141700","DOIUrl":"10.1016/j.cplett.2024.141700","url":null,"abstract":"<div><div>This study employs density functional theory to initially examine the adsorption characteristics of Pd atom on CrS<sub>2</sub> monolayer (termed Pd@CrS<sub>2</sub>). Subsequently, the adsorption capabilities of Pd@CrS<sub>2</sub> monolayer for CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> are simulated to assess its prospects for dissolved gas detection. Stable adsorption of Pd atoms onto the CrS<sub>2</sub> monolayer atop Cr atoms is observed with a binding energy of −2.69 eV. Pd@CrS<sub>2</sub> exhibits chemisorption towards CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> with respective adsorption energies of −1.49, −1.13, and −1.22 eV. The band structure and density of states analysis indicate significant alterations in the electronic properties of CrS<sub>2</sub> upon Pd adsorption and upon exposure to the gases. The bandgap of Pd@CrS<sub>2</sub> is modified by −29.6 %, −24.7 %, and −27.1 % after CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> adsorption, corresponding to highly sensitive detection responses of −99.6 %, −98.9 %, and −99.3 %. The research highlights the gas sensing capabilities of Pd@CrS<sub>2</sub> monolayers for monitoring the operational status in dissolved gas analysis, showcasing the promising application potential of CrS<sub>2</sub>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141700"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530456","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":"Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application","authors":"Kajal Samdhyan , Prakash Chand , Hardeep Anand","doi":"10.1016/j.cplett.2024.141717","DOIUrl":"10.1016/j.cplett.2024.141717","url":null,"abstract":"<div><div>In this work, we synthesize copper sulfide as electrode materials using hydrothermal technique at different temperatures. The electrochemical performance of copper sulfide electrode in 3-electrode systems using 2 M KOH electrolyte is thoroughly studied using electrochemical techniques such as CV, GCD and EIS. The sample synthesized at 160 °C demonstrates that it has a specific capacitance of 232.5F/g at a charge–discharge current density of 1 A/g, maintains cyclic stability of 72.57 % during 500 GCD cycles at 5 A/g, highlighting its potential for supercapacitors applications. The results demonstrate that temperature significantly alters the electrochemical properties of the CuS.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141717"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530480","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}
Fan Xue , Habbanakuppe D Preetham , Rameshwari Verma , Chandra , T.N. Lohith , Sahana Raju , Divakara S. , Mohd Sajid Ali , Hamad A. Al-Lohedan , Harsha Ramakrishna , Kothanahally S. Sharath Kumar , Vivek Hamse Kameshwar
{"title":"Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations","authors":"Fan Xue , Habbanakuppe D Preetham , Rameshwari Verma , Chandra , T.N. Lohith , Sahana Raju , Divakara S. , Mohd Sajid Ali , Hamad A. Al-Lohedan , Harsha Ramakrishna , Kothanahally S. Sharath Kumar , Vivek Hamse Kameshwar","doi":"10.1016/j.cplett.2024.141725","DOIUrl":"10.1016/j.cplett.2024.141725","url":null,"abstract":"<div><div>Complete structural and non-covalent interactions of <strong>2a</strong> and <strong>2b</strong> are examined by single crystal X-ray diffraction and computational studies. Hirshfeld surface analysis showed differences in the relative contribution of non-covalent interactions of <strong>2a</strong> and <strong>2b</strong>. Fingerprint plots recognize the major contribution of H<sup>…</sup>H contacts in <strong>2a</strong> and <strong>2b</strong>. Density functional theory using implicit solvation models, the energy gap of the frontier molecular orbitals found to be 4.624 eV in <strong>2a</strong> and 4.264 eV in <strong>2b</strong>. Docking studies predicted that <strong>2a</strong> and <strong>2b</strong> have suitable structures to target Human Topoisomerase II Alpha, which was further validated using MM/GBSA and MDSs studies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141725"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561266","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":"Effect of magnesium doping on the structure, optical properties and photocatalytic efficiency of ZnO nanostructures deposited by atmospheric pressure MOCVD","authors":"Arsenii Ievtushenko , Vitalii Karpyna , Liliia Myroniuk , Denys Myroniuk , Larisa Petrosian , Olena Olifan , Oleksandr Kolomys , Victor Strelchuk","doi":"10.1016/j.cplett.2024.141720","DOIUrl":"10.1016/j.cplett.2024.141720","url":null,"abstract":"<div><div>ZnO nanostructures doped by magnesium impurity were grown on Si substrates by atmospheric pressure MOCVD deposition using Zn and Mg acetylacetonates as initial precursors. XRD patterns confirm the successful incorporation of Mg ions into ZnO lattice. Room-temperature photoluminescence spectra of Mg-doped ZnO nanostructures demonstrate near-band edge emission and visible deep-level emission with ratios 2.9, 1.3 and 0.3 correspondingly for 1, 2.4 and 5.7 at. % of Mg in ZnO nanostructures. Raman measurements showed decreasing in intensity for ZnO modes with increasing Mg content. The best photodegradation rate constant was observed for ZnO NS with 2.4 at. % of Mg.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141720"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530459","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}
Yuhao Kuang , Desheng Ni , Yi Zhang , Lijuan Wang , Bin Zou , Guling Zhang , Chengcheng Qin , Keliang Duan , Wenzhong Wang , Chuanbo Li , Honglian Guo , Qing Zhou
{"title":"Lead-Free CsBi3I10 Thin-Film flexible photodetectors with enhanced performance for broad spectral response","authors":"Yuhao Kuang , Desheng Ni , Yi Zhang , Lijuan Wang , Bin Zou , Guling Zhang , Chengcheng Qin , Keliang Duan , Wenzhong Wang , Chuanbo Li , Honglian Guo , Qing Zhou","doi":"10.1016/j.cplett.2024.141723","DOIUrl":"10.1016/j.cplett.2024.141723","url":null,"abstract":"<div><div>By employing a hot spin-coating method, CsBi<sub>3</sub>I<sub>10</sub> thin-film photodetector was fabricated onto flexible PET substrate. The resulting nontoxic photodetector demonstrated exceptional optoelectronic performance, featuring an <em>I<sub>light</sub></em>/<em>I<sub>dark</sub></em> ratio of 1.8 × 10<sup>3</sup>, a responsivity of 18.3 <!--> <!-->mA/W and a detectivity of 2.95 × 10<sup>8</sup> <!-->Jones. It also showed a broad spectral response and maintained consistent performance after 506 light switching cycles and 1000 bending cycles. The dynamic imaging capability of the device was further validated, illustrating its potential for diverse applications. This work pioneers the application of CsBi<sub>3</sub>I<sub>10</sub> perovskite thin-film in flexible photodetectors, offering a green, stable and high-performance solution for next-generation optoelectronic devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141723"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142573136","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 approach for predicting high JSC donor molecules in fullerene-typed organic solar cells","authors":"Yumi Morishita , Misato Yarimizu , Masanori Kaneko , Azusa Muraoka","doi":"10.1016/j.cplett.2024.141719","DOIUrl":"10.1016/j.cplett.2024.141719","url":null,"abstract":"<div><div>This study aimed to identify donor molecules that enhance the J<sub>SC</sub> in fullerene-type organic thin-film solar cells using materials informatics. After performing principal component analysis and Random Forest for feature selection, LASSO and Ridge regressions and SVR were developed. A genetic algorithm generated 250 new donor molecules, and SVR predicted that (i) 4H-cyclopentadithiophene, (ii) fluorine-containing structures, and (iii) C = O groups adjacent to thiophenes improve the J<sub>SC</sub>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141719"},"PeriodicalIF":2.8,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530475","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":"Au, Ag, Pb, Pt −doped MoTe2 monolayer as a novel sensor for dissolved gases (CH4, and C2H2): A first-principles study","authors":"Miao Tang, YaQiong Li, Xiaolan Yang","doi":"10.1016/j.cplett.2024.141710","DOIUrl":"10.1016/j.cplett.2024.141710","url":null,"abstract":"<div><div>In this study, C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub> gas molecules adsorption on intrinsic MoTe<sub>2</sub> and Au, Ag, Pb, Pt doped MoTe<sub>2</sub> by density functional theory (DFT). The adsorption energy, bond length, charge transfer, PDOS and work function are calculated, it can be proved that Ag-MoTe<sub>2</sub> have excellent C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub> adsorption performance than Au-MoTe<sub>2</sub>, Pb-MoTe<sub>2</sub> and Pt-MoTe<sub>2</sub>. However, C<sub>2</sub>H<sub>2</sub> gas molecule can be chemisorbed onto the doped Ag in the modified MoTe<sub>2</sub> with a high adsorption energy of 0.923 eV, capturing approximately 0.65 e from the sensing material. Ag-MoTe<sub>2</sub> has the better C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub> adsorption performance than Au-MoTe<sub>2</sub>, Pb-MoTe<sub>2</sub> and Pt-MoTe<sub>2</sub>, as evidenced by the strong overlap of the s, p, d orbitals and the significant reduction of the energy gap from the PDOS. Therefore, suggesting that the Ag-MoTe<sub>2</sub> could have potential application in the capture and dissociation of C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141710"},"PeriodicalIF":2.8,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530485","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}
Kyong-Hui Ryu, Nam-Chol Ri, Jong-Chol Kim, Su-Il Ri
{"title":"Both edge substitution effects on thermal conductivity of armchair graphene nanoribbons under tensile strain: From equilibrium molecular dynamics simulations","authors":"Kyong-Hui Ryu, Nam-Chol Ri, Jong-Chol Kim, Su-Il Ri","doi":"10.1016/j.cplett.2024.141716","DOIUrl":"10.1016/j.cplett.2024.141716","url":null,"abstract":"<div><div>Thermal conductivity and phonon spectra change of graphene nanoribbon as function of both side edges substitution and strain is investigated using equilibrium molecular dynamics. Under small strain, the edge’s partial substitution by graphane plays effect role to change the phonon mode of GNR. Under large tensile strain, reduction ratio of thermal conductivity is the largest in case of fluorographane hybrid and the smallest in case of graphane hybrid. Especially, under 16 % strain, the thermal conductivity of GNR is reduced until 13 % by edges substitution of graphane. The phonon spectra shift peaks towards low frequency at high frequency range (>50 THz).</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141716"},"PeriodicalIF":2.8,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594119","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}
Kok-Seng Leong , Thye-Foo Choo , Nur Ubaidah Saidin , Nurazila Mat Zali , Norhazirah Azhar , Mohd Shahbudin Masdar
{"title":"In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells","authors":"Kok-Seng Leong , Thye-Foo Choo , Nur Ubaidah Saidin , Nurazila Mat Zali , Norhazirah Azhar , Mohd Shahbudin Masdar","doi":"10.1016/j.cplett.2024.141699","DOIUrl":"10.1016/j.cplett.2024.141699","url":null,"abstract":"<div><div>This study investigates gamma radiolysis technique for synthesising and depositing palladium (Pd) nanoparticles on gas diffusion layers (GDLs). The Pd-coated GDLs were then used to fabricate MEAs, which were evaluated for their single-cell performance. The fabricated PEMFCs with Pd-loaded GDLs successfully generated potential and produced electricity, with the PEMFC with a Pd-loaded GDL prepared using a 0.05 M Pd precursor solution and 50 KGy dose achieved performances comparable to the PEMFC with commercial gas diffusion electrodes (GDEs). This study represents the first demonstration of a functional PEMFC using a novel gamma radiolysis-synthesised Pd catalyst GDL as the cathode electrode.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141699"},"PeriodicalIF":2.8,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530458","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}