Canadian Journal of Chemistry最新文献_第5页

Crudden culture Crudden文化

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-24 DOI: 10.1139/cjc-2023-0023

S. MacQuarrie, C. Smith, M. Bruce

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Dodecyltrimethylammonium bromide-styrene microemulsion dielectric investigation in aqueous media 水介质中十二烷基三甲基溴化铵-苯乙烯微乳液介电特性的研究

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-23 DOI: 10.1139/cjc-2022-0262

N. Rohman, T. Mohiuddin, Imran Khan

{"title":"Dodecyltrimethylammonium bromide-styrene microemulsion dielectric investigation in aqueous media","authors":"N. Rohman, T. Mohiuddin, Imran Khan","doi":"10.1139/cjc-2022-0262","DOIUrl":"https://doi.org/10.1139/cjc-2022-0262","url":null,"abstract":"In this paper, we report the complex permittivity of aqueous microemulsions of N-dodecyltrimethylammonium bromide and styrene. The studies were carried out at 298.15 K while varying the styrene to surfactant concentration ratio, S0 (0.16 ≤ So ≤ 0.71) and the surfactant concentration, c (0.1032 ≤c (mol•dm-3 ) ≤ 0.7806). The frequencies ranged from 100 MHz to 89 GHz. An analysis of a particular solution is conducted over the temperature range of 278.15 to 328.15K in order to calculate the energy of the activation parameters. At 298.15 K, the spectra are fitted to a total of five Debye processes for concentration dependency series and three Debye processes for temperature dependence series. Br- surface and bulk diffusion surrounding the micelles best describes the two low frequency dispersions, at 100 MHz and 0.8 GHz, respectively. These mechanisms were examined using Grosse theory. The Maxwell-Wagner relaxation process is equivalent to high frequency micelle dispersion at 0.8 GHz. The thickness of the conducting shell of the micelle is determined by using the electrical conductivity of the particles and parameters taken from the Grosse theory, and the results are comparable to those from an examination of the Pauly and Schwan model. The Grosse model and solvent dispersion analysis were used to calculate the volume fractions of micelles. Both approaches were in agreement. The surfactant head group non-rotationally hydrates almost ~7±1 water molecules. Styrene addition allows for the non-rotationally bound accommodation of an additional ~7±1 water molecules.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"86 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80875857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Massively parallel fragment-based quantum chemistry for large molecular systems: the serestipy software 大分子系统的大规模并行片段量子化学:灵敏度软件

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-18 DOI: 10.1139/cjc-2022-0243

P. Eschenbach, Niklas Niemeyer, J. Neugebauer

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Dopamine delivery systems based on C60 and C24 with B and N as substituents 以B和N为取代基的C60和C24为基础的多巴胺传递系统

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-17 DOI: 10.1139/cjc-2022-0234

Ana Martínez

{"title":"Dopamine delivery systems based on C60 and C24 with B and N as substituents","authors":"Ana Martínez","doi":"10.1139/cjc-2022-0234","DOIUrl":"https://doi.org/10.1139/cjc-2022-0234","url":null,"abstract":"Two different options as potential dopamine delivery systems were investigated in this study: fullerene C60- and C24-like structures. The systems being investigated include C60, C59X, C58X2, C24, C23X, and C22X2 (X represents B or N). Electron donor acceptor capacity and interaction energies were reported. Systems with one B are better electron acceptors than those with one N. The interaction of compounds containing B with dopamine is more favorable than the interaction of systems containing N. For a dopamine delivery system, at least two conditions are necessary. The first is the stability of the carrier-dopamine compound. This condition is fulfilled because C60-based heterofullerenes with B and dopamine form stable structures. Also, dopamine with C24-based structures containing B or N form stable structures. The second is that the interaction energy should be lower than the energy that binds dopamine to the receptor. Systems that fulfill the second condition include C60 and C58B2. The other systems present interaction energies that exceed 40 kcal/mol. Dopamine will bond to these systems and will most probably not be delivered at the receptor site, but these systems that interact strongly with dopamine may serve as agonists because they are good electron donors like dopamine. Systems with B could be antagonists of dopamine since they are good electron acceptors. This idea might be interesting to explore through experiments because heterofullerenes with B and dopamine might serve as antipsychotics rather than dopamine delivery systems.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"21 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87272302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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The Corrosion Effect of Dynamic Liquid Metal Galinstan on Stainless Steel S31600/SS316 in the Presence of Selected Refrigerants at Temperatures up to 150 °C 动态液态金属Galinstan在高达150°C的温度下对S31600/SS316不锈钢的腐蚀效果

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-16 DOI: 10.1139/cjc-2022-0284

Lijun Wu, P. Geddis, Kun Liu, J. Hiscocks, William Courchesne

{"title":"The Corrosion Effect of Dynamic Liquid Metal Galinstan on Stainless Steel S31600/SS316 in the Presence of Selected Refrigerants at Temperatures up to 150 °C","authors":"Lijun Wu, P. Geddis, Kun Liu, J. Hiscocks, William Courchesne","doi":"10.1139/cjc-2022-0284","DOIUrl":"https://doi.org/10.1139/cjc-2022-0284","url":null,"abstract":"A corrosion study examined stainless steel S31600/SS316 after exposure to the liquid metal galinstan and gases including nitrogen, n-pentane, isobutane and R245fa at 150 °C under dynamic conditions for 3.5, 9.5 and 20.5 days. Ampules partly filled with galinstan and the gas were continuously stirred to create regions of gas-only, gas-liquid, and liquid-only exposure. Post test examinations used a variety of qualitative and quantitative methods (visual observation, scanning electron microscopy with energy dispersive X-ray spectroscopy, surface profilometry and chemical analysis) to evaluate coupons and galinstan samples for evidence of corrosion. In the gas-exposed region, no corrosion was detected in any coupon. In the liquid region, galinstan constituents were found to be localized to grain boundaries for nitrogen and isobutane coupons but dispersed on n-pentane coupons; a gallium oxide layer was found on R245fa coupons. In the liquid-gas interface region, severe corrosion was found on the n-pentane 20.5-day and the isobutane 9.5 and 20.5-day coupons; fine scattered corrosion on the R245fa 9.5-day coupon but not on the 20.5-day coupon was observed. Profilometry results indicated the least roughness change for coupons in n-pentane, a higher change in nitrogen, then in isobutane, and the highest in R245fa. In the presence of refrigerants and under dynamic conditions, intergranular attack on stainless steel may be enhanced by chemical reactions combined with microsegregation of galinstan or gallium oxide elements on stainless steel grain boundaries. Further work is required to confidently identify and explain this corrosion mechanism.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"9 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90241051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Micro-to-macroscaling of DFT-calculated IR spectra for spectrum-feature extraction and estimation of dielectric response dft计算红外光谱的微观到宏观尺度，用于光谱特征提取和介电响应估计

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-16 DOI: 10.1139/cjc-2023-0018

S. Lambrakos, A. Shabaev, S. Wallace, L. Massa

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The prospects of cation transfer to chalcogen nucleophiles 阳离子向亲核试剂转移的前景

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-11 DOI: 10.1139/cjc-2022-0222

B. Chan, S. Shirakawa

{"title":"The prospects of cation transfer to chalcogen nucleophiles","authors":"B. Chan, S. Shirakawa","doi":"10.1139/cjc-2022-0222","DOIUrl":"https://doi.org/10.1139/cjc-2022-0222","url":null,"abstract":"In this study, we used computational quantum chemistry to investigate the cation affinity for a range of nucleophiles to gauge the possibility of using organochalcogens as catalysts for cation transfer (reference data and geometries are provided in the repository https://github.com/armanderch/ca176 ). In general, the calculated gas-phase cation affinities decrease in the order Cl+ > Br+ > I+ > carbon-centered cation, the anionic nucleophiles have significantly larger cation affinities than the neutral ones, sulfides have larger cation affinities than selenides, and solvation lowers the cation affinities and especially for anionic nucleophiles. These observations are consistent with general chemical intuitions. The energies for the resulting condensed-phase cation transfer reactions show that transferring a carbon-centered cation from a neutral source (e.g., Me2CO3) to a chalcogen nucleophile (e.g., Me2S) is thermochemically viable. However, they are associated with large kinetic barriers. Overall, we find that SeMeC6H5 may be a suitable catalyst for transferring a carbon-centered cation from an active source such as MeCO3R or MeSO4R. In this study, we also find that double-hybrid DFT methods, e.g., DSD-PBEP86 to be reasonable for the study of these cation transfer processes.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"5 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91080271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Solar Cell of Sb2O3:CuO/Si Prepared Via Thermal Evaporation Technique: Structural, Morphological Properties, and Efficiency 热蒸发法制备Sb2O3:CuO/Si太阳能电池:结构、形态及效率

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-11 DOI: 10.1139/cjc-2023-0001

A. Attia, Foaad Shakir, K. Abass

{"title":"Solar Cell of Sb2O3:CuO/Si Prepared Via Thermal Evaporation Technique: Structural, Morphological Properties, and Efficiency","authors":"A. Attia, Foaad Shakir, K. Abass","doi":"10.1139/cjc-2023-0001","DOIUrl":"https://doi.org/10.1139/cjc-2023-0001","url":null,"abstract":"Antimonous oxide (Sb2O3) has intriguing physical and chemical features that make it useful in various device applications, including solar cells. Nanofilms of Sb2O3:0.02wt.% CuO were prepared onto glass and silicon substrates etched by laser using a thermal evaporation process in a vacuum, with different thicknesses of about (20, 30, and 40 nm). The deposited nanofilms have no distinguishing peaks in XRD analysis. The broadening of the peak shows due to the absence of long-range symmetry as a result, the nanocrystalline structure is disorganized. SEM analysis of the surface morphology of the formed nanofilms showed spread out uniformly and were devoid of islands and voids. The particles were all about the same size, and the new structures were created with a thickness of 40 nm. AFM scanning images showed the nanofilms' homogeneous surface morphology with granular shape. As nanofilm thickness increased, so was average roughness, root mean square value and grain diameter. Optical characteristics revealed a reduction in the transmittance spectrum with increasing thicknesses. Instead, the optical energy gap (E_g^opt) was decreased by quantum confinement from 3.56 to 3.48 eV. The electrical properties of the nanofilms were analyzed, and it was found that all were n-type and that mobility (µ) decreased with nanofilm thickness. As shown by the I-V characteristics, the solar cell's conversion efficiency increases to (6.373%) at power = 100 mW/cm2 with (0.138) filling factor, (4V) of open circuit voltage, and (2.6 mA) of short circuit.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"36 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73669938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Density Functional Theory Study on Direct Dehydrogenation of Propane Catalyzed by N, O, P Doped Graphene Catalysts N, O, P掺杂石墨烯催化剂催化丙烷直接脱氢的密度泛函理论研究

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-11 DOI: 10.1139/cjc-2023-0020

De-min Liu, Xunchao Zhang, Lihua Kang, Mingyuan Zhu

{"title":"Density Functional Theory Study on Direct Dehydrogenation of Propane Catalyzed by N, O, P Doped Graphene Catalysts","authors":"De-min Liu, Xunchao Zhang, Lihua Kang, Mingyuan Zhu","doi":"10.1139/cjc-2023-0020","DOIUrl":"https://doi.org/10.1139/cjc-2023-0020","url":null,"abstract":"The density functional theory (DFT) was used to calculate the reaction mechanism and selectivity of nonmetallic single-atom catalysts, such as N, O, and P, doped on graphene in the direct dehydrogenation of propane (PDH). Our results show that the rate-controlling step in PDH varies with the doping atom. We also found that N, O, and P nonmetallic single-atom-doped graphene catalysts showed relatively low adsorption performance for propane and the active site was the C atom adjacent to N, O, P, rather than the doped atom itself. Interestingly, for the O-doped graphene catalysts which can reduce the reaction energy barrier by searching for multiple transition states. Finally, the results show that the energy barrier of P-doped propane direct dehydrogenation reflecting the speed control step is the lowest, which is 44.32 kcal·mol−1, and the energy barrier of deep dehydrogenation is 53.08 kcal·mol−1, so it has good selectivity. Therefore, the P-doped graphene catalyst has a promising application as a nonmetallic catalyst for the direct dehydrogenation of propane, which provides the possibility for the design of cheap and environmentally friendly catalysts.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":" 15","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72382389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Urea-choline chloride deep eutectic solvent-assisted synthesis of luminescent nitrogen-doped carbon dots from chitin and their photocatalytic application in decolourizing malachite green 尿素-氯化胆碱深共晶溶剂辅助合成几丁质发光氮掺杂碳点及其光催化脱色孔雀石绿的应用

IF 1.1 4区化学

Canadian Journal of Chemistry Pub Date : 2023-05-09 DOI: 10.1139/cjc-2023-0016

Hannah Valencia, A. Yeboah, Steve Turita, Kyle Joshua Muñoz, Arnold C. Gaje, Chenille Rose Siva, M. F. Paige, Concepcion P. Ponce

{"title":"Urea-choline chloride deep eutectic solvent-assisted synthesis of luminescent nitrogen-doped carbon dots from chitin and their photocatalytic application in decolourizing malachite green","authors":"Hannah Valencia, A. Yeboah, Steve Turita, Kyle Joshua Muñoz, Arnold C. Gaje, Chenille Rose Siva, M. F. Paige, Concepcion P. Ponce","doi":"10.1139/cjc-2023-0016","DOIUrl":"https://doi.org/10.1139/cjc-2023-0016","url":null,"abstract":"Luminescent carbon dots (CDs) are emerging carbon nanomaterials whose tunable and exceptional optoelectronic properties have found applications as alternatives to traditional fluorophores and metal-based catalysts. Further, they can be easily prepared from biomass and using green solvents. Biomass sources of CDs, however, often result in the formation of thousands of products which are difficult to separate. In this study, CDs were synthesized using a urea-choline chloride deep eutectic solvent (DES) and shrimp shell-derived chitin as raw materials through a low temperature solvothermal treatment. This was followed by a facile liquid-liquid extraction with acetone to improve the optical properties and narrow the size distribution of the CDs. The acetone-extracted CDs (ACDs) showed good performance in photocatalytic degradation of the aquatic pollutant, malachite green. They also show good potential in monitoring various toxic water pollutants through the quenching effect of selected pesticides, antibiotics, heavy metals and anions on the fluorescence of ACDs.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"64 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2023-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72806558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0