Chemical Physics Impact最新文献_第10页

Synthesis of nanostructured semiconducting cerium oxide associated titanium dioxide as photoanodic material for dye sensitized solar cells 纳米结构半导体氧化铈结合二氧化钛作为染料敏化太阳能电池光阳极材料的合成

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-28 DOI: 10.1016/j.chphi.2024.100790

S. Ranjitha , S. Bhuvaneswari , R. Selva Kumar , R. Thirumalaisamy , Kalandar Ameer , T. Selvankumar

{"title":"Synthesis of nanostructured semiconducting cerium oxide associated titanium dioxide as photoanodic material for dye sensitized solar cells","authors":"S. Ranjitha , S. Bhuvaneswari , R. Selva Kumar , R. Thirumalaisamy , Kalandar Ameer , T. Selvankumar","doi":"10.1016/j.chphi.2024.100790","DOIUrl":"10.1016/j.chphi.2024.100790","url":null,"abstract":"<div><div>Using the Sol-Gel method, a cerium oxide (CeO<sub>2</sub>) and titanium dioxide (TiO<sub>2</sub>) nanocomposite (CeO<sub>2</sub>-TiO<sub>2</sub>) was created in this work and used as photoanodic components for photoelectrochemical solar cell construction. Appropriate natural dyes, including N3 dye, were found and adsorbed onto the semiconductor surface to capture light and promote electron transport at the interface between the dye and semiconductor. By forming an energy barrier at the interface between the photoanode and electrolyte, the synthesized CeO<sub>2</sub>-TiO<sub>2</sub> system and N3 dye worked as a photoelectrode to lower charge recombination rates and increase photovoltaic efficiency. With an effective energy conversion efficiency of roughly 3.5 %, the measured short-circuit current density (Jsc) and open-circuit voltage (Voc) were 9.0 mAcm−2 and 680 mV, respectively. The economical manufacture of the CeO<sub>2</sub>-TiO<sub>2</sub> composite for use in photoelectrochemical cells offers a viable path toward the profitable and ecologically responsible production of dye-sensitized solar cells.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100790"},"PeriodicalIF":3.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of the influence of donor and internal acceptor on photovoltaic parameters in D-A1-π-A Dye sensitizers for efficient DSSCs 高效DSSCs用D-A1-π-A染料增敏剂中给体和内受体对光伏参数影响的研究

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-26 DOI: 10.1016/j.chphi.2024.100789

Pankaj Verma, Prabhakar Chetti

{"title":"Investigation of the influence of donor and internal acceptor on photovoltaic parameters in D-A1-π-A Dye sensitizers for efficient DSSCs","authors":"Pankaj Verma, Prabhakar Chetti","doi":"10.1016/j.chphi.2024.100789","DOIUrl":"10.1016/j.chphi.2024.100789","url":null,"abstract":"<div><div>In dye-sensitized solar cells (DSSCs), the efficiency of light-to-electricity conversion is significantly influenced by the choice of donor and internal acceptor units in the dye molecules. In this study, we have designed and investigated the impact of donor groups and internal acceptor units for emphasizing the performance of DSSCs. The performance of the D-A<sup>1</sup>-π-A system has been evaluated in terms of various photovoltaic parameters such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO energy gap (HLG), excited-state oxidation potential (E<sub>dye</sub>*), free energy of electron injection (G<sub>inj</sub>), and open-circuit voltage (V<sub>OC</sub>). DFT and TDDFT methodology is used to examine dye's electronic properties, including charge transfer dynamics, energy gaps, and photovoltaic parameters and to determine how these combinations influence light absorption, electron injection, and overall cell efficiency. Our findings indicate that D-A<sup>1</sup>-π-A architectural dyes enhance light absorption spectra ranging from 309 nm to 523 nm with variation in donor and acceptor groups and facilitating more effective electron transfer to the TiO<sub>2</sub> semiconductor and enhancing the overall cell efficiency. Among all the studied dyes, the R4 dye containing substituted carbazole and benzotriazole unit shows a maximum efficiency of 4.48 % at a J<sub>SC</sub> value of 15 mA cm<sup>-2</sup>. Hence, this research showed the importance of molecular design of organic dyes and provided insights into the development of next-generation dyes for solar energy applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100789"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Novel benzylidene derivatives: Synthesis and their antimicrobial and anticancer studies and in silico investigations 新型苄基衍生物：合成及其抗菌和抗癌研究和硅研究

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-26 DOI: 10.1016/j.chphi.2024.100786

Sarkar M.A. Kawsar , Md. Ahad Hossain , Mohammad I. Hosen , Mehul P. Parmar , Subham G. Patel , Hitendra M. Patel , Imtiaj Hasan , Suvro Biswas , Md. Abu Saleh

{"title":"Novel benzylidene derivatives: Synthesis and their antimicrobial and anticancer studies and in silico investigations","authors":"Sarkar M.A. Kawsar , Md. Ahad Hossain , Mohammad I. Hosen , Mehul P. Parmar , Subham G. Patel , Hitendra M. Patel , Imtiaj Hasan , Suvro Biswas , Md. Abu Saleh","doi":"10.1016/j.chphi.2024.100786","DOIUrl":"10.1016/j.chphi.2024.100786","url":null,"abstract":"<div><div>Given the importance of carbohydrate-based drugs, this study focused on the synthesis of five novel analogs (<strong>3–7</strong>) of methyl 4,6<em>-O-</em>benzylidene-α-D-glucopyranoside (<strong>2</strong>, MBDG). <em>In vitro</em> antimicrobial screening revealed that these MBDG derivatives possess promising antifungal activity against <em>Aspergillus niger</em> and moderate antibacterial activity. Compound <strong>4</strong> exhibited an MIC of 0.68–2.7 mg/mL and an MBC of 1.35–5.4 mg/mL against five different bacterial strains. The insertion of various acyl groups, particularly (CH<sub>3</sub>(CH<sub>2</sub>)<sub>3</sub>CO-) and (CH<sub>3</sub>(CH<sub>2</sub>)<sub>4</sub>CO-) at the second and third positions of MBDG (<strong>2</strong>), increased the antimicrobial effectiveness. Compound <strong>6</strong> was found to reduce EAC (Ehrlich ascites carcinoma) cell proliferation by 30.17% at 500 μg/mL, with an IC<sub>50</sub> value of 852.47 μg/mL. Furthermore, frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses were conducted to investigate the physicochemical properties and relative reactivities of the newly synthesized MBDGs. Molecular docking analysis revealed that compounds <strong>4</strong> and <strong>5</strong> bind efficiently with binding affinities of -7.2 kcal/moL and -5.7 kcal/moL against <em>Bacillus subtilis</em> and <em>A. niger</em>, respectively, compared with the standard drug azithromycin. The stability of the protein‒ligand complexes were ascertained <em>via</em> MMPBSA binding free energy calculations and molecular dynamics (MD) simulations. These findings demonstrate that compounds <strong>4</strong> and <strong>5</strong> may be useful antimicrobial medications. An <em>in silico</em> ADMET assay was employed to evaluate the pharmacological and toxicological properties of the MBDGs.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100786"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhancing the properties of PEG-based solid polymer electrolytes with TiO2 nanoparticles for potassium ion batteries 在钾离子电池中使用 TiO2 纳米粒子增强 PEG 基固体聚合物电解质的性能

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-24 DOI: 10.1016/j.chphi.2024.100788

Anji Reddy Polu , Faisal Islam Chowdhury , Pramod K. Singh , Markus Diantoro , Firdaus Mohamad Hamzah

{"title":"Enhancing the properties of PEG-based solid polymer electrolytes with TiO2 nanoparticles for potassium ion batteries","authors":"Anji Reddy Polu , Faisal Islam Chowdhury , Pramod K. Singh , Markus Diantoro , Firdaus Mohamad Hamzah","doi":"10.1016/j.chphi.2024.100788","DOIUrl":"10.1016/j.chphi.2024.100788","url":null,"abstract":"<div><div>In this study, nanocomposite solid polymer electrolytes (NSPEs) based on poly(ethylene glycol) (PEG), potassium nitrate (KNO<sub>3</sub>), and titanium oxide (TiO<sub>2</sub>) nanoparticles were synthesized using a solution casting technique. The impact of various TiO<sub>2</sub> nanoparticle concentrations on the structural, thermal, electrical and electrochemical properties of the NSPEs was investigated. X-ray diffraction analysis revealed a decrease in the degree of crystallinity of the PEG–KNO<sub>3</sub> electrolyte upon the addition of TiO<sub>2</sub> nanoparticles. Differential scanning calorimetry measurements showed a decrease in the melting temperature of the NSPE with the incorporation of 6 wt.% TiO<sub>2</sub> nanoparticle concentration. The ionic conductivity of the NSPEs increased with TiO<sub>2</sub> concentration up to 6 wt.% (σ = 5.94 × 10<sup>−5</sup> S/cm), beyond which a decrease was observed. Transference number measurements confirmed the dominance of ionic charge transport in the NSPE. A solid-state electrochemical cell fabricated using the optimal NSPE composition (80PEG–20KNO<sub>3</sub>–6 wt.% TiO<sub>2</sub>) exhibited promising discharge performance under a constant load of 100 kΩ.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100788"},"PeriodicalIF":3.8,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring phytoconstituent for confronting the symptoms of polycystic ovarian syndrome: molecular dynamics simulation, quantum studies, free energy calculations and network analysis approaches 探索对抗多囊卵巢综合征症状的植物成分：分子动力学模拟、量子研究、自由能计算和网络分析方法

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-22 DOI: 10.1016/j.chphi.2024.100787

Pavithra Lakshmi Narayanan, Chitra Vellapandian

{"title":"Exploring phytoconstituent for confronting the symptoms of polycystic ovarian syndrome: molecular dynamics simulation, quantum studies, free energy calculations and network analysis approaches","authors":"Pavithra Lakshmi Narayanan, Chitra Vellapandian","doi":"10.1016/j.chphi.2024.100787","DOIUrl":"10.1016/j.chphi.2024.100787","url":null,"abstract":"<div><div>Women of the current citizenry are majorly afflicted with gonadal hormonal fluctuations and stress, which play a predominant role in the occurrence and prevalence of PCOS. Synthetic medications under use influence in varietal adverse reactions, hence incorporation of herbs remains a critical part of the therapy. The present study includes selection of phytoconstituents from herbs related to uterine activity and subjection to <em>in silico</em> approach. The constituents were incorporated into a flow of molecular docking, ADMET analysis, toxicity, biological activity prediction, DFT studies, Molecular dynamics, free energy calculations, and network analysis. Three proteins namely Human androgen receptor (2AM9), Human progesterone (1E3K), and Estrogen receptor (1X7R) were selected and used throughout the study. From docking studies, Sarsasapogenin (SAR), β-sitosterol (BES), and Stigmasterol (STI) showed good binding energy interactions with all three proteins, and they also possess ideal drug-likeliness properties with acceptable toxicity profiles. Further analysis by Density functional theory proves they possess considerable intermolecular charge transfer. The insights from Molecular dynamics studies and free energy calculation explain, that Sarsasapogenin (SAR) among the three has strong stability and intermolecular interactions with the findings through network analysis justifying the selection of three proteins. Hence, on the compilation of results, Sarsasapogenin from <em>Asparagus racemosus</em> is determined to be potent and active with all three receptors together that majorly influence in the pathophysiology of the disorder. Further experimental evaluation of SAR in pre-clinical and clinical models would help emphasize the biological activity of the constituent in the management of PCOS.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100787"},"PeriodicalIF":3.8,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142700478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optical properties of Gd3+ doped bismuth silicate crystals based on first principles 基于第一原理的掺杂 Gd3+ 硅酸铋晶体的光学特性

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-22 DOI: 10.1016/j.chphi.2024.100783

Yan Huang , Xuefeng Xiao , Yan Zhang , Jiashun Si , Shuaijie Liang , Qingyan Xu , Huan Zhang , Lingling Ma , Cui Yang , Xuefeng Zhang , Jiayue Xu , Tian Tian , Hui Shen

{"title":"Optical properties of Gd3+ doped bismuth silicate crystals based on first principles","authors":"Yan Huang , Xuefeng Xiao , Yan Zhang , Jiashun Si , Shuaijie Liang , Qingyan Xu , Huan Zhang , Lingling Ma , Cui Yang , Xuefeng Zhang , Jiayue Xu , Tian Tian , Hui Shen","doi":"10.1016/j.chphi.2024.100783","DOIUrl":"10.1016/j.chphi.2024.100783","url":null,"abstract":"<div><div>Bismuth silicate (Bi<sub>4</sub>Si<sub>3</sub>O<sub>12</sub>, BSO) crystal, as a nonlinear optical material with excellent optical properties, has a wide range of applications in laser technology, optical communication, and optical information processing. In order to further improve its performance, this study adopts a first principles calculation method based on density functional theory (DFT), selects Gd<sup>3+</sup> as the dopant, and calculates and explores the changes in optical properties of BSO crystals after doping with 1/12, 1/6, and 1/3Gd<sup>3+</sup>. The calculation results show that the doping of Gd<sup>3+</sup> changes the electronic structure of BSO crystals, which is manifested in the emergence of new light absorption and emission characteristics, an increase in carrier concentration, an improvement in conductivity, and an enhancement of crystal polarization ability in optical properties. In addition, doping with Gd<sup>3+</sup> increases the light transmission rate and reduces energy loss of BSO crystals, while releasing more energy during electron band transitions, effectively improving the luminescence performance of BSO crystals. The theoretical research in this article provides an important theoretical basis for understanding the influence of Gd<sup>3+</sup> doping on the optical properties of BSO, and by optimizing the ratio of Gd<sup>3+</sup>, the optical properties of BSO can be further regulated, opening up new possibilities for its application in optoelectronic devices.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100783"},"PeriodicalIF":3.8,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Discovering the therapeutic potential of Naringenin in diabetes related to GLUT-4 and its regulatory factors: A computational approach 发现柚皮素对糖尿病的治疗潜力与 GLUT-4 及其调控因子有关：一种计算方法

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-20 DOI: 10.1016/j.chphi.2024.100784

Ali Khakpour , Shamim Ghiabi , Ali Kazemi Babaheydari , Seyedeh Atefeh Mirahmadi , Payam Baziyar , Ehsan Heidari-Soureshjani , Mohammad Karami Horestani

{"title":"Discovering the therapeutic potential of Naringenin in diabetes related to GLUT-4 and its regulatory factors: A computational approach","authors":"Ali Khakpour , Shamim Ghiabi , Ali Kazemi Babaheydari , Seyedeh Atefeh Mirahmadi , Payam Baziyar , Ehsan Heidari-Soureshjani , Mohammad Karami Horestani","doi":"10.1016/j.chphi.2024.100784","DOIUrl":"10.1016/j.chphi.2024.100784","url":null,"abstract":"<div><div>This study explores the therapeutic potential of Naringenin, a natural flavonoid, in managing Type 2 Diabetes Mellitus (T2DM) by focusing on Glucose Transporter 4 (GLUT4) and related regulatory proteins that play a role in glucose and lipid metabolism. Through bioinformatics analysis, key proteins such as Carnitine palmitoyltransferase I, mitochondrial carnitine/acylcarnitine carrier protein, and PPARγ were identified, highlighting their importance in insulin sensitivity. Molecular docking results indicated that Naringenin has a strong binding affinity for GLUT4 and PPARγ, with binding energies of -8.18 kcal/mol and -8.21 kcal/mol, respectively. This suggests that Naringenin may modulate these proteins to enhance insulin sensitivity. In contrast, its weaker binding with Enhancer-Binding Protein Alpha points to Naringenin's selective efficacy among various targets. Molecular dynamics (MD) simulations conducted over 100 ns confirmed the stability of the GLUT4-Naringenin complex, showing a reduced RMSD of 1.25 nm and a more compact structure with a Radius of Gyration (Rg) value of 2.14 nm. However, Rho-related GTP exhibited increased instability upon Naringenin binding, indicating a potential inhibitory effect. Additionally, an in silico ADMET profile revealed Naringenin's favorable pharmacokinetics, including low hepatotoxicity, no mutagenic effects, and a high maximum tolerated dose, which supports its safety for drug development. In conclusion, Naringenin shows promising potential in enhancing glucose metabolism and insulin sensitivity, positioning it as a viable candidate for future preclinical and clinical studies in T2DM management. Future research should aim to validate these computational findings through experimental methods and investigate possible synergistic effects with existing antidiabetic medications to improve treatment outcomes.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100784"},"PeriodicalIF":3.8,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries 评估将 FeN2 用作电催化剂以提高锂-S 电池性能的第一性原理研究

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-19 DOI: 10.1016/j.chphi.2024.100785

Liyuan Jiang, Bingqian Wang, Yulin Zhou, Yan Jiang, Zongyao Zhang, Zhengdao Li, Xinxin Zhao, Jianbao Wu

{"title":"First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries","authors":"Liyuan Jiang, Bingqian Wang, Yulin Zhou, Yan Jiang, Zongyao Zhang, Zhengdao Li, Xinxin Zhao, Jianbao Wu","doi":"10.1016/j.chphi.2024.100785","DOIUrl":"10.1016/j.chphi.2024.100785","url":null,"abstract":"<div><div>The high energy density, low cost, and environmental sustainability of lithium-sulfur (Li–S) batteries render them highly promising as next-generation energy storage devices. Nevertheless, the commercial advancement of Li–S batteries faces obstacles, including the limited conductivity of sulfur, the shuttle effect of lithium polysulfides (LiPSs), and the suboptimal efficiency of the discharging/charging process. Based on the theoretical calculation of density functional, the potential application of an FeN<sub>2</sub> single-layer as a catalyst in Li–S batteries to overcome the abovementioned problems is studied. The results show that the FeN<sub>2</sub> single-layer molecules have a metal electron structure and soluble LiPSs can effectively coordinate and bond with FeN<sub>2</sub>. Improving the overall conductivity and anchoring effect of sulfur can effectively inhibit the shuttle effect caused by LiPSs. It is worth noting that the FeN<sub>2</sub> single-molecule membrane has dual functions, and it has electrocatalytic activity on both the sulfur reduction reaction and the Li<sub>2</sub>S decomposition reaction, thus improving the conversion efficiency of the discharging and charging processes. These findings may provide a reference for the development of high-performance Li–S batteries.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100785"},"PeriodicalIF":3.8,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142700476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantum chemical investigations into the structural and spectroscopic properties of choline chloride-based deep eutectic solvents 氯化胆碱深共晶溶剂结构和光谱特性的量子化学研究

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-15 DOI: 10.1016/j.chphi.2024.100777

M. Ashraful Hasan , Ismail M.M. Rahman , M. Rithoan Hossain , Faisal Islam Chowdhury

{"title":"Quantum chemical investigations into the structural and spectroscopic properties of choline chloride-based deep eutectic solvents","authors":"M. Ashraful Hasan , Ismail M.M. Rahman , M. Rithoan Hossain , Faisal Islam Chowdhury","doi":"10.1016/j.chphi.2024.100777","DOIUrl":"10.1016/j.chphi.2024.100777","url":null,"abstract":"<div><div>The chemical process industries are progressively embracing green technologies and sustainable waste management techniques due to growing environmental concerns and the impact of climate change. Deep eutectic solvents (DESs), formed by combining neutral molecules (e.g., choline chloride, ChCl) with hydrogen bond donors, have emerged as promising eco-friendly solvents with diverse applications in chemical, pharmaceutical, and separation processes. In this context, modern quantum-based research is focused on eutectic mixtures, particularly those formed by ChCl as a hydrogen bond acceptor with various hydrogen bond donors at specific mole ratios. The properties and validity of these DESs are investigated through density functional theory (DFT) analysis of their molecular dynamics simulations. This quantum computational approach offers valuable insights for designing the desired conductive liquids. Furthermore, the density of states analysis allows for studying the electronic structure and quantifying the number of states occupied per unit of energy. The quantum and vibrational properties of experimentally synthesized DESs are simulated using DFT B3LYP/6–31G(d,p). Current research aims to design and understand the properties of eutectic solvents to develop novel, environmentally benign alternatives for the chemical industry.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100777"},"PeriodicalIF":3.8,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142700475","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Titanium dioxide (TiO2) as a potential material in memristor for gamma (γ) ray detection 二氧化钛（TiO2）作为伽马（γ）射线检测忆阻器的潜在材料

IF 3.8

Chemical Physics Impact Pub Date : 2024-11-15 DOI: 10.1016/j.chphi.2024.100781

Margi Solanki , Usha Parihar , Kinjal Patel , Vishva Jain , Shyam Sunder Sharma , Jaymin Ray

{"title":"Titanium dioxide (TiO2) as a potential material in memristor for gamma (γ) ray detection","authors":"Margi Solanki , Usha Parihar , Kinjal Patel , Vishva Jain , Shyam Sunder Sharma , Jaymin Ray","doi":"10.1016/j.chphi.2024.100781","DOIUrl":"10.1016/j.chphi.2024.100781","url":null,"abstract":"<div><div>In the field of Resistive Random Access Memory (RRAM), memory computing at low voltage operating condition is the requirement of best switching circuits. They should be a part of non-volatile system, too. Apart from these, RRAM is also providing big platform of sensing applications. In that case, Memristor is a keystone of RRAM, which can remembers the amount of charge that has previously flowed through it. That is why memristor is being chosen to take responsibility of sensing. By a little change in memristor we can make it to almost real time radiation detector. Here memristor is particularly design for gamma rays sensing. Basically memristor act like a sensing switch in RRAM. Memristor is prepared using sandwich structure of silver (Ag)/Metal Oxide/Copper (Cu). This has a micro-thick layer of Metal Oxide, and metal strips form of Ag and Cu. To achieve micro-thick layer of Metal Oxide using sol-gel processed drop casting method is used. However, many more techniques are there for the preparation of device quality film. The presented review aims to understand the detection mechanisc of gamma (γ) rays with accuracy and creating stable memristor based on TiO<sub>2</sub> as a metal oxide sensing element. Further, the influence of thickness, of TiO<sub>2</sub> Metal Oxide, on sensing will be elaborated.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100781"},"PeriodicalIF":3.8,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0