ChemRN EM Feeds最新文献

{"title":"Indian Coal Pyrolysis Behaviour and Kinetics Study Using Covalent Bond Information","authors":"Li Dong, H. Vuthaluru, D. French, Sujay Karmakar, Ajay Kumar Sutrakar, R. Satyakam","doi":"10.2139/ssrn.3931770","DOIUrl":"https://doi.org/10.2139/ssrn.3931770","url":null,"abstract":"Coal pyrolysis is a critical step of coal thermal conversion, impacting the downstream utilisation of coal, such as combustion and gasification. The understanding of this complex process plays a crucial role to predict the products, operation optimisation and reactor design. Indian coals typically have 25-52% (as received) ash yields. There is little knowledge about the pyrolysis kinetics of Indian high-ash coals, which are widely used in Indian power plants. In this work, five Indian thermal coals were investigated using thermogravimetric analysis (TGA) at heating rates varying from 5-500 oC/min to provide pyrolysis kinetic data. The common single reaction kinetic model (Friedman) was used to analyse the pyrolysis behaviour of the coals and estimate the kinetic parameters. The activation energies ranged from 428.78 to 520 kJ/mol. Six Gaussian functions were used to analyse the DTG curves, each presenting a group of covalent bonds. The variation of pyrolysis behaviour is highly correlated to the distribution of aliphatic and aromatic carbon structures in the coal. The activation energy of coal pyrolysis can be estimated using the chemical bonds information obtained from the curve-fitting results of the DTG curve.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"15 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133029217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"K2CO3/PG DES Promoted Transition Metal Free Room Temperature Synthesis of Nitroaldols and Nitroolefins","authors":"P. Phukan, D. Sarma","doi":"10.2139/ssrn.3949251","DOIUrl":"https://doi.org/10.2139/ssrn.3949251","url":null,"abstract":"In this work, we have described the use of K2CO3/Propylene Glycol (PG) deep eutectic solvent (DES) as green and efficient alternative to volatile organic solvents for the formation of a very important reaction intermediate i.e., nitroaldols via Henry Reaction. Interestingly, the DES acted both as the solvent as well as the catalyst without the assistance of external base, solvent and additive. Further, the obtained nitroaldol product was utilized for nitroolefin synthesis.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"29 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123198418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electro-Optical, Electronic and Conformational Transitions of Interstellar Alkyl Molecules at Different Temperatures: An Ab-Initio Study","authors":"Aditya Tiwari, G. Tiwari, R. V. Prasad, Dipendra Sharma","doi":"10.2139/ssrn.3949249","DOIUrl":"https://doi.org/10.2139/ssrn.3949249","url":null,"abstract":"In this paper, electronic structure of iso-propyl cyanide (i-C3H7CN), gauche-normal-propyl cyanide (g-n-C3H7CN) and anti-normal-propyl cyanide (a-n-C3H7CN) have been optimized using DFT-B3LYP/aug-cc-pVDZ method in neutral and anionic states. Electro-optical properties, HOMO, LUMO and MEP surfaces have been computed in order to check the optical behaviour and chemical reactivity of these interstellar molecules. The a-n-C3H7CN molecule exhibits better electro-optical behaviour than g-n-C3H7CN and iso-C3H7CN molecules. Global reactivity descriptors, adiabatic and vertical electron affinities of these straight and branched alkyl molecules have been investigated. They have negative electron affinities, which means they emit energy in the form of an anion. The distribution of the chemical bonding and electron lone pairs inside the molecules has been discussed using ELF map. Further, the formation of g-n-C3H7CN from i-C3H7CN, a-n-C3H7CN from i-C3H7CN and a-n-C3H7CN from g-n-C3H7CN has been studied using transition state study at temperatures 10K, 298.15K and 500K respectively. Mechanism of formation of g-n-C3H7CN and a-n-C3H7CN from i-C3H7CN at 10K, 298.15K and 500K temperatures along with their physico-chemical properties have been elucidated.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"23 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123732870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrooxidation of Ethanol and Acetaldehyde in Neutral Electrolyte, an Infrared Study","authors":"J. Torrero, Álvaro García, M. Retuerto, M. Peña, S. Rojas","doi":"10.2139/ssrn.3900944","DOIUrl":"https://doi.org/10.2139/ssrn.3900944","url":null,"abstract":"The electrooxidation of ethanol (EOR) in neutral media is attracting a great deal of attention, especially in the area of micro devices and microbial fuel cells. In this work we study the EOR with Pt/C in neutral electrolyte and followed the evolution of the species formed with the potential by in situ FTIR. The EOR in neutral electrolyte displays higher overpotentials than in acid electrolyte but follows a similar reaction pathway, producing mainly C1 species (CO ad , CO 2 ) and C2 species (acetaldehyde, and acetic acid). The scission of the C-C bond of ethanol takes place at 200 mV, a potential higher than in acid electrolyte. According to the FTIR experiments, the production of acetaldehyde during the EOR is higher than that of acetic acid. We have also studied the electrooxidation of acetaldehyde (AOR) in a neutral medium with FTIR. We observed the production of CO ad at 300 mV which is oxidized to CO 2 from E ≥ 700 mV.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"122 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133328016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication and Evaluation of a Molecularly Imprinted Polymer Electrochemical Nanosensor for the Sensitive Monitoring of Phenobarbital in Biological Samples","authors":"Shiva Velayati Haravani, F. Saadati, H. Shayani-jam, Ahmad Shekari, Roohollah Valipour, M. Yaftian","doi":"10.2139/ssrn.3929879","DOIUrl":"https://doi.org/10.2139/ssrn.3929879","url":null,"abstract":"The present paper describes the preparation of a novel composite included the phenobarbital imprinted polymer of aniline (PB-MIP-PANI) and the layered graphene oxide (GO). The process involved the precipitation-polymerization of the functional monomer by using ammonium persulfate as an initiator. FT-IR, TGA, EDX, and FE-SEM techniques were used for the characterization of the prepared composite (PB-MIP-PANI/GO). The PB-MIP-PANI/GO composite was used to modify the carbon paste electrode for fabricating a selective and sensitive PB sensor. The electrochemical behavior of the designed sensor as a function of sample solution pH, PB concentration, and the applied potential scan rate was investigated by the cyclic voltammetry technique. Under the optimized experimental conditions, the oxidation peak current varies linearly (R2 = 0.988) with the concentration of PB, in the range of 10-100 mg L-1 with a detection limit of 7.8 mg L-1. The fabricated sensor was used for precise determination of PB in pharmaceutical, blood and urine samples. The validity of the results was checked by independent analysis using GC-MS technique.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115759136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On the Electrodeposition of Conically Nano-Structured Nickel Layers Assisted by a Capping Agent","authors":"K. Skibińska, Mengyuan Huang, G. Mutschke, K. Eckert, G. Włoch, M. Wojnicki, P. Żabiński","doi":"10.2139/ssrn.3918954","DOIUrl":"https://doi.org/10.2139/ssrn.3918954","url":null,"abstract":"Capping agents are frequently used in electrodeposition to support spatially inhomogeneous mass transfer at small scales. As such, chloride ions are known to support the deposition of conically nanostructured nickel layers. This work presents a systematic experimental study of the impact of a capping agent on the electrochemical growth of conically-shaped nickel deposits. Furthermore, a modeling approach on the scale of cones for numerical simulations of electrodeposition with capping agents is provided for the first time to give deeper insight on how the capping agent influences the local growth of the deposit. The growth rates of the nano-cones obtained numerically are compared with experimental data, and a good agreement is found. The impact of the capping agent concentration, the deposition time, the electrolyte temperature and the current density are investigated systematically, and optimum conditions for conical growth are derived.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"194 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114539427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of 1d and 3d Rare Crystalline Infinite Silver Alkynyl Assemblies Using Dicarboxylic Acid as Co-Ligand and Their Luminescence Properties","authors":"Lai-Ping Zhang, Mengren Sun, Jun-Jie Fang, Zheng Liu, Yun-Peng Xie, Xing Lu","doi":"10.2139/ssrn.3915452","DOIUrl":"https://doi.org/10.2139/ssrn.3915452","url":null,"abstract":"Two crystalline silver alkynyl assemblies, namely, [Ag6(tBuC≡C)4 L1]n (1), [Ag10(tBuC≡C)6(L2)2]n (2) (H2L1 = 1,8-naphthalene dicarboxylic acid and H2L2 = 1,4-naphthalene dicarboxylic acid) have been obtained by reacting polymeric [tBuC≡CAg]n with silver salts and dicarboxylic acids under mild solvothermal conditions. Compounds 1 and 2 are coordination polymers of irregular silver alkynyl clusters. 1 is chains of cube-like silver clusters connected with L1 and tBuC≡C- ligands. In compound 2, the Ag10 clusters surrounded by six tBuC≡C- ligands are linked by silver atoms to 1D chains, which are further extended by L2 ligands to a rare 3D framework. From the topological view, the structure of 2 can be regarded as α-Po topology. The luminescence properties indicated that the two complexes display more than one peak maxima at 298 K using 335 nm excitation.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"257 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115592624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Antimicrobial Activities of Cu(Ii), In(Iii), and Sb(Iii) Complexes of N-Methyl-N–Phenyl Dithiocarbamate Complexes","authors":"T. Ajiboye, Bukola O. Oluwarinde, P. K. Montso, C. Ateba, D. Onwudiwe","doi":"10.2139/ssrn.3931771","DOIUrl":"https://doi.org/10.2139/ssrn.3931771","url":null,"abstract":"Dithiocarbamate compounds have interesting biological features, and has been considered as an alternative to conventional antibiotics in order to mitigate the spread of antimicrobial resistance. This accounts for the growing interest in the investigation of the antimicrobial potency of different dithiocarbamate compounds. In this study, the antimicrobial activities of Cu(II), In(III), and Sb(III) complexes of N -methyl- N –phenyl dithiocarbamate complexes were evaluated against ten bacteria species, comprising of both Gram positive [ Bacillus cereus (ATCC 10876), Enterococcus faecalis (ATCC 29212), Enterococcus gallinurium (ATCC 700425), Listeria monocytogenes (ATCC 19115), Listeria monocytogenes, Staphylococcus aureus (ATCC 25923) and Gram negative ( Escherichia coli O177, Klebsiella pneumoniae , Salmonella enterica and Salmonella Typhimurium). Three techniques of disc, well diffusion and microdilution were explored. The results showed good antimicrobial activities for both the ligand (ammonium N -methyl- N -phenyl dithiocarbamate)) and complexes against Gram positive and Gram negative bacteria, with average zone of inhibition for disc and well diffusion in the range 7.00 ± 1.000 to 17.67 ± 1.528 mm and 7.67 ± 0.577 to 19.33 ± 1.528 mm, respectively. The ligand and antimony complex displayed pronounced zone of inhibition against all the bacteria species, with multidrug resistant E. coli O177 being the most sensitive. The minimum inhibitory concentration (MIC) of the four dithiocarbamate compounds (the ligand and the three complexes) against all the bacteria species ranged from 0.022 ± 0.045 to 2.522 ± 0.045 µg/mL. The lowest MIC values were observed for antimony and copper complexes against L. monocytogenes , while the indium complex and the ligand showed lowest MIC values against S. enterica and S. aureus , respectively. This suggests that these dithiocarbamate compounds could be the best candidates to be used for the development of new antimicrobial compounds for the treatment of multidrug resistant bacteria infections.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"267 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129891527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Spectral Analysis and Anti-Microbial Properties of Cu, Ag, AU Complexes of 2, 5-Dihydroxy-1, 4-Benzoquinone and 3, 6-Dichloro-2, 6-Dihydroxy-1, 4-Benzoquinone","authors":"M. Mir, Anuj Kumar, Shailendra P. Madwal, M. Jassal","doi":"10.2139/ssrn.3906530","DOIUrl":"https://doi.org/10.2139/ssrn.3906530","url":null,"abstract":"Many complexes of Cu, Ag, Au in combination with dianions derived from 2, 5-dihydroxy-1, 4-benzoquinone and 3, 6-dichloro-2, 6-dihydroxy-1, 4-benzoquinones have been synthesized and analysed for their antimicrobial activity. The I.R, 1H and 13CNMR data reveals that 2, 5-dihydroxy-1, 4-benzoquinone, coordinates as an O, O donor of the o-quinone type in cis-Na2[Cu2O5(HBQ)2] 5H2O, cis-(PPh4)2[Cu2O5(HBQ)2], cis-Na2[Ag2O5(HBQ)2]4H2O, trans-AuO2(HBQ).H2O and chloranilate di-anion functions as an O, O ligand in cis-Na2[Cu2O5(DDB)2] 6H2O, cis-(PPh4)2[Cu2O5(DDB)2] 4H2O, cis-Na2[AgO2(DDB)2], cis-(PPh4)2[AgO2(DDB)2] 5H2O, trans-(n-Bu4N)2[AuO2(DDB)2]3H2O. The complexes synthesized showed a good response as antimicrobial agents against the bacterial strains, viz, Bacillus subtilis, Staphylococcus aureus, Xanthomonas malvacearum, E.coli, Rhodococcus sp, Pseudomonas putida.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129402919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Facile Electrochemical Chiral Sensor for Tryptophan Enantiomers Based on Multiwalled Carbon Nanotube/ Hydroxypropyl-Β-Cyclodextrin Functionalized Carboxymethyl Cellulose","authors":"J. Ji, Lihang Qu, Zhongrui Wang, Guangyao Li, Wei Feng, Guang Yang","doi":"10.2139/ssrn.3880857","DOIUrl":"https://doi.org/10.2139/ssrn.3880857","url":null,"abstract":"The development of facile and convenient sensors for the chiral recognition of enantiomers is of great significance for medical and life science. Herein, a sensitive electrochemical sensor for the chiral recognition of tryptophan (Trp) enantiomers was developed based on the assembly of cellulose grafted with hydroxypropyl-β-cyclodextrins (CMC-CD), multi-walled carbon nanotubes (MWCNTs) and copper ions on the surface of a GCE. The morphologies and electrochemical behaviors of the prepared electrode (GCE/MWCNTs/CMC-CD-Cu) were characterized by differential pulse voltammetry (DPV), FT-IR, XPS, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The oxidation peak current ratio (IL/ID) of DPV could be reached at 2.2 under the optimal experimental conditions. Compared with D-Trp, the higher electrochemical signal of L-Trp was ascribed to the stronger affinity for L-type tryptophan. Additionally, the as-prepared chiral sensor was successfully utilized to analyze the amount of D-Trp in the racemic mixture.","PeriodicalId":310840,"journal":{"name":"ChemRN EM Feeds","volume":"37 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124809694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}