Sundararaj Cynthia, S. Muthupandi, Gopal Ramalingam, Subbarayan Sathiyamurthy, Y. Slimani, M. Almessiere, A. Baykal, S. Jaganathan, Markasagayam Visagamani Arularasu, Anish Khan, Manikandan Ayyar
The single crystals of bimetallic thiocyanate ligands, namely manganese cadmium thiocyanate (MCTC), zinc cadmium thiocyanate (ZCTC), manganese mercury thiocyanate dimethylsulphoxide (MMTD), and cadmium mercury thiocyanate dimethylsulphoxide (CMTD), are cultivated through the utilization of slow solvent evaporation and gradual cooling methodologies. Through the utilization of optical microscopic techniques such as field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and epifluorescence, a state-of-the-art methodology extensively employed in the realms of biochemical, medical, and chemical research, we delve into the examination of growth mechanisms and surface topographies. It is additionally employed in LED, fluorescent, and various other luminous sources. The FESEM analysis of MCTC elucidates the manifestation of an extended dendritic growth pattern, which arises from the oscillation of the Mn and Cd metal ligands when connected by thiocyanate (SCN) bridges. The presence of three notable mounds exhibiting cavities within the multi-component thin film coating (MCTC) has been duly ascertained through the utilization of atomic force microscopy (AFM) imagery. The analysis of the histogram unveiled that the average diameter exhibited an augmentation concomitant with the alteration in the breadth of the distribution throughout the process of growth.
{"title":"A comparative investigation on the surface and physicochemical properties of organobimetallic thiocyanate complexes of Cadmium, Zinc, Mercury and Manganese","authors":"Sundararaj Cynthia, S. Muthupandi, Gopal Ramalingam, Subbarayan Sathiyamurthy, Y. Slimani, M. Almessiere, A. Baykal, S. Jaganathan, Markasagayam Visagamani Arularasu, Anish Khan, Manikandan Ayyar","doi":"10.1515/zpch-2023-0536","DOIUrl":"https://doi.org/10.1515/zpch-2023-0536","url":null,"abstract":"\u0000 The single crystals of bimetallic thiocyanate ligands, namely manganese cadmium thiocyanate (MCTC), zinc cadmium thiocyanate (ZCTC), manganese mercury thiocyanate dimethylsulphoxide (MMTD), and cadmium mercury thiocyanate dimethylsulphoxide (CMTD), are cultivated through the utilization of slow solvent evaporation and gradual cooling methodologies. Through the utilization of optical microscopic techniques such as field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and epifluorescence, a state-of-the-art methodology extensively employed in the realms of biochemical, medical, and chemical research, we delve into the examination of growth mechanisms and surface topographies. It is additionally employed in LED, fluorescent, and various other luminous sources. The FESEM analysis of MCTC elucidates the manifestation of an extended dendritic growth pattern, which arises from the oscillation of the Mn and Cd metal ligands when connected by thiocyanate (SCN) bridges. The presence of three notable mounds exhibiting cavities within the multi-component thin film coating (MCTC) has been duly ascertained through the utilization of atomic force microscopy (AFM) imagery. The analysis of the histogram unveiled that the average diameter exhibited an augmentation concomitant with the alteration in the breadth of the distribution throughout the process of growth.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"139 33","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140976440","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}
Bindhu Baby, Asha Pitchaikutty, Sahariya Priya, S. Kadaikunnan, Jamal M Khaled, Sung Soo Han
This work aims to investigate the morphological, mechanical and thermal characteristics of boron nitride (BN)-reinforced acrylonitrile-butadiene styrene (ABS) composites. ABS and ABS/BN composites with a maximum BN loading up to 8 wt% were developed using two-roll mill followed by compression molding. Scanning electron microscopy (SEM) images presented interlinking of BN flakes in the dimple texture of ABS. A modest decrease in tensile properties was observed for the composites. The tensile strength and impact strength for the ABS/BN8 specimen were lowered by 4.7 and 81.7 %, respectively. On the other hand, hardness increased by 3.39 % for ABS/BN8 composite. The interaction effect of BN in the ABS matrix on the thermal properties was assessed using thermo-gravimetric analysis (TGA). An enhancement in the thermal-stability was observed for BN incorporated ABS. There is a modest shift in glass transition (T g) temperature to a higher value for the ABS/BN composites.
{"title":"Enhancing performance: insights into the augmentation potential of acrylonitrile butadiene styrene/boron nitride composites","authors":"Bindhu Baby, Asha Pitchaikutty, Sahariya Priya, S. Kadaikunnan, Jamal M Khaled, Sung Soo Han","doi":"10.1515/zpch-2024-0625","DOIUrl":"https://doi.org/10.1515/zpch-2024-0625","url":null,"abstract":"\u0000 This work aims to investigate the morphological, mechanical and thermal characteristics of boron nitride (BN)-reinforced acrylonitrile-butadiene styrene (ABS) composites. ABS and ABS/BN composites with a maximum BN loading up to 8 wt% were developed using two-roll mill followed by compression molding. Scanning electron microscopy (SEM) images presented interlinking of BN flakes in the dimple texture of ABS. A modest decrease in tensile properties was observed for the composites. The tensile strength and impact strength for the ABS/BN8 specimen were lowered by 4.7 and 81.7 %, respectively. On the other hand, hardness increased by 3.39 % for ABS/BN8 composite. The interaction effect of BN in the ABS matrix on the thermal properties was assessed using thermo-gravimetric analysis (TGA). An enhancement in the thermal-stability was observed for BN incorporated ABS. There is a modest shift in glass transition (T\u0000 g) temperature to a higher value for the ABS/BN composites.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"109 51","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140985633","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}
S. M. Eliyas, R. Yuvakkumar, Ganesan Ravi, S. A. Metha
Transition metal phosphate based materials is being used for energy storage because of P–O covalent bond which facilitates more storage compared to other transition metals and this covalent bond enhanced the electrochemical performance for supercapacitor applications. Pure magnesium phosphate (Mg3(PO4)2) were synthesized via microwave synthesis as the composite varies with rGO (MgPO-XrGO) X=25,50,75,100mg. The prepared composite materials were examined employing XRD, Raman, FT-IR, SEM and XPS studies. Electrochemical studies (CV, EIS, GCD) of three electrode system for the prepared electrodes were performed using Biologic SP-150 with 2M (H2SO4) as electrolyte. From the XRD results, triclinic structured MgPO was confirmed (JCPDS card #35–0329) and rGO has enhanced the crystallinity of MgPO composite. From Raman analyses, the well graphitization nature of rGO in composite MgPO was identified and from XPS analysis chemical composition of the elements was analyzed. The FT-IR fundamental modes of vibrations of PO 4 3 − ${text{PO}}_{4}^{3-}$ (γ 1,γ 3,γ 4) were obtained. The electrochemical analysis of the prepared material such as pure and composite materials showed better performance. The high specific capacitance was obtained for MgPO-50rGO because MgPO has high coordination with rGO. As Mg2+ oxidation state has high chemical reactivity compared to other earth metals and other advantage is P–O covalent bond that enhanced the performance of the electrode. By facilitating these advantages, rGO is included as composite to develop the electrode to favor the practical applications. By using the optimum level rGO composite with MgPO4-50rGO a better new candidate was successfully developed for supercapacitor applications. The fabricated MgPO-50rGO//Activate carbon full cell set up exhibited the specific capacitance 61 Fg−1 at 1 Ag−1, 21.7 Wh kg−1 energy density and 790.0 W kg−1 power densities and explored outstanding capacitive retention in 2 electrode full cell setup cyclic stability of 99.1 % over the 5000 cycles.
{"title":"Microwave synthesis of magnesium phosphate-rGO as an effective electrode for supercapacitor application","authors":"S. M. Eliyas, R. Yuvakkumar, Ganesan Ravi, S. A. Metha","doi":"10.1515/zpch-2023-0492","DOIUrl":"https://doi.org/10.1515/zpch-2023-0492","url":null,"abstract":"\u0000 Transition metal phosphate based materials is being used for energy storage because of P–O covalent bond which facilitates more storage compared to other transition metals and this covalent bond enhanced the electrochemical performance for supercapacitor applications. Pure magnesium phosphate (Mg3(PO4)2) were synthesized via microwave synthesis as the composite varies with rGO (MgPO-XrGO)\u0000 X=25,50,75,100mg. The prepared composite materials were examined employing XRD, Raman, FT-IR, SEM and XPS studies. Electrochemical studies (CV, EIS, GCD) of three electrode system for the prepared electrodes were performed using Biologic SP-150 with 2M (H2SO4) as electrolyte. From the XRD results, triclinic structured MgPO was confirmed (JCPDS card #35–0329) and rGO has enhanced the crystallinity of MgPO composite. From Raman analyses, the well graphitization nature of rGO in composite MgPO was identified and from XPS analysis chemical composition of the elements was analyzed. The FT-IR fundamental modes of vibrations of \u0000 \u0000 \u0000 \u0000 \u0000 PO\u0000 4\u0000 \u0000 3\u0000 −\u0000 \u0000 \u0000 \u0000 \u0000 \u0000${text{PO}}_{4}^{3-}$\u0000\u0000 \u0000 \u0000 (γ\u0000 1,γ\u0000 3,γ\u0000 4) were obtained. The electrochemical analysis of the prepared material such as pure and composite materials showed better performance. The high specific capacitance was obtained for MgPO-50rGO because MgPO has high coordination with rGO. As Mg2+ oxidation state has high chemical reactivity compared to other earth metals and other advantage is P–O covalent bond that enhanced the performance of the electrode. By facilitating these advantages, rGO is included as composite to develop the electrode to favor the practical applications. By using the optimum level rGO composite with MgPO4-50rGO a better new candidate was successfully developed for supercapacitor applications. The fabricated MgPO-50rGO//Activate carbon full cell set up exhibited the specific capacitance 61 Fg−1 at 1 Ag−1, 21.7 Wh kg−1 energy density and 790.0 W kg−1 power densities and explored outstanding capacitive retention in 2 electrode full cell setup cyclic stability of 99.1 % over the 5000 cycles.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"72 18","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140983076","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}
Injera is a staple food in Ethiopian dine. This study aimed to investigate on leftover injera (LI) for producing biogas via anaerobic digestion (AD), while leftover injera is full of easily biodegradable components. Aiming to examine the impact of yeast addition on biogas production efficiency, it was found that the addition of 2 % volatile solids (VS) of stimulated yeast, daily biogas output increased by 520 and 550 ml after 12 and 37 days of anaerobic digestion, respectively, with rather steady biogas production. The rate at which gas production increased was drastically cut in half when yeast was left out of the control group. Biogas production increased by only 60 ml despite the addition of two portions of substrate and yeast. Biogas output in the yeast group after fermentation was also up 33.2 % compared to the control group. The yeast group’s anaerobic digesting system was more stable, as determined by the study of markers including volatile organic acids, alkalinity, and propionic acid. The findings can be used as a benchmark for future trials aiming to industrialise continuous anaerobic digestion, allowing for more flexible response to feed as waste LI as organic load.
{"title":"Maximizing biogas production from leftover injera: influence of yeast addition to anaerobic digestion system","authors":"Venkatesa Prabhu Sundramurthy, Saravanan Sundaram, Mukesh Goel, Aynul Rifaya Mohamed Baseer, Vincent Herald Wilson, Swaminathan Jose, Gomadurai Chinnasamy, Subramanian Manoharan","doi":"10.1515/zpch-2024-0734","DOIUrl":"https://doi.org/10.1515/zpch-2024-0734","url":null,"abstract":"\u0000 Injera is a staple food in Ethiopian dine. This study aimed to investigate on leftover injera (LI) for producing biogas via anaerobic digestion (AD), while leftover injera is full of easily biodegradable components. Aiming to examine the impact of yeast addition on biogas production efficiency, it was found that the addition of 2 % volatile solids (VS) of stimulated yeast, daily biogas output increased by 520 and 550 ml after 12 and 37 days of anaerobic digestion, respectively, with rather steady biogas production. The rate at which gas production increased was drastically cut in half when yeast was left out of the control group. Biogas production increased by only 60 ml despite the addition of two portions of substrate and yeast. Biogas output in the yeast group after fermentation was also up 33.2 % compared to the control group. The yeast group’s anaerobic digesting system was more stable, as determined by the study of markers including volatile organic acids, alkalinity, and propionic acid. The findings can be used as a benchmark for future trials aiming to industrialise continuous anaerobic digestion, allowing for more flexible response to feed as waste LI as organic load.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"12 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140652367","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}
Palani Suganya, Veerasamy Uma Shankar, Yuttana Mona, C. Chaichana, Shanmugam Vignesh, Venkatesa Prabhu Sundramurthy, Tarikayehu Amanuel Untisso, Tae Hwan Oh
The different pH-varied bismuth vanadate nanorods have been synthesized through a solvothermal method and utilized for XRD, HRTEM, SEM and electrochemical studies. The XRD spectra of BV-5 and BV-7 samples show the monoclinic structure. Both electrodes show rod-like morphology. Also, when the pH 7 the bismuth oxide shows large size nanorods compared with pH 5. The interspacing distance of the samples were reduced while the pH was increased. The electrochemical performance of the prepared BV-5 and BV-7 shows higher capacitance values of 235 and 167 F/g for BV-5 and BV-7 electrodes, also these electrodes show a maximum energy density value of 13.4 and 18.8 Wh/kg and related power density values are 720 and 867 W/kg, respectively. The power density value of the BV-7 electrode was increased without affecting the energy density value. Moreover, the cyclic retention of BV-7 shows 93 % at the 1000th cycle. Also, the capacitance and Rct values of BV-7 electrode are comparatively higher than pure BV-5 electrode.
{"title":"Effect of pH in the bismuth vanadate nanorods for their supercapacitor applications","authors":"Palani Suganya, Veerasamy Uma Shankar, Yuttana Mona, C. Chaichana, Shanmugam Vignesh, Venkatesa Prabhu Sundramurthy, Tarikayehu Amanuel Untisso, Tae Hwan Oh","doi":"10.1515/zpch-2024-0700","DOIUrl":"https://doi.org/10.1515/zpch-2024-0700","url":null,"abstract":"\u0000 The different pH-varied bismuth vanadate nanorods have been synthesized through a solvothermal method and utilized for XRD, HRTEM, SEM and electrochemical studies. The XRD spectra of BV-5 and BV-7 samples show the monoclinic structure. Both electrodes show rod-like morphology. Also, when the pH 7 the bismuth oxide shows large size nanorods compared with pH 5. The interspacing distance of the samples were reduced while the pH was increased. The electrochemical performance of the prepared BV-5 and BV-7 shows higher capacitance values of 235 and 167 F/g for BV-5 and BV-7 electrodes, also these electrodes show a maximum energy density value of 13.4 and 18.8 Wh/kg and related power density values are 720 and 867 W/kg, respectively. The power density value of the BV-7 electrode was increased without affecting the energy density value. Moreover, the cyclic retention of BV-7 shows 93 % at the 1000th cycle. Also, the capacitance and Rct values of BV-7 electrode are comparatively higher than pure BV-5 electrode.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"61 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140664178","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}
Iron oxide nanoparticles have found wide applications in different fields of biomedicine and advanced catalytic applications. Several studies have suggested using iron oxide nanoparticle (Fe2O3-NPs) be a potential candidate for antibacterial activity assessment. Iron oxide nanoparticles, apart from being available extensively and cheap, also plays a vital part in multiple biological processes, making it an interesting choice of selection. The aim of the present study revolves around synthesis and characterization of iron oxide Fe2O3-NPs, followed by assessment of its antimicrobial activities and its catalytic behaviour. Synthesis of Fe2O3-NPs was performed by co-precipitation approach, and commercial iron oxide samples were studied for the comparison. The silver nanoparticles were also doped to the iron oxide nanoparticles and studied for the synergic effect. The samples characterization was done by UV-visible, X-ray diffraction (XRD), Scanning electron microscopy (SEM) with EDS and transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FTIR), Raman Spectroscopy (RAMAN). Antimicrobial activity was checked by agar diffusion assay against Gram positive and Gram negative bacteria. The electrode performance of the iron oxide samples was done by cyclic voltammetry to explore their application in the energy storage and sensor.
{"title":"Multifunctional application of different iron oxide nanoparticles","authors":"Radhakrishnan Velayudham, Jeyakumaran Natarajan","doi":"10.1515/zpch-2024-0745","DOIUrl":"https://doi.org/10.1515/zpch-2024-0745","url":null,"abstract":"\u0000 Iron oxide nanoparticles have found wide applications in different fields of biomedicine and advanced catalytic applications. Several studies have suggested using iron oxide nanoparticle (Fe2O3-NPs) be a potential candidate for antibacterial activity assessment. Iron oxide nanoparticles, apart from being available extensively and cheap, also plays a vital part in multiple biological processes, making it an interesting choice of selection. The aim of the present study revolves around synthesis and characterization of iron oxide Fe2O3-NPs, followed by assessment of its antimicrobial activities and its catalytic behaviour. Synthesis of Fe2O3-NPs was performed by co-precipitation approach, and commercial iron oxide samples were studied for the comparison. The silver nanoparticles were also doped to the iron oxide nanoparticles and studied for the synergic effect. The samples characterization was done by UV-visible, X-ray diffraction (XRD), Scanning electron microscopy (SEM) with EDS and transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FTIR), Raman Spectroscopy (RAMAN). Antimicrobial activity was checked by agar diffusion assay against Gram positive and Gram negative bacteria. The electrode performance of the iron oxide samples was done by cyclic voltammetry to explore their application in the energy storage and sensor.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":" 23","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140688464","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}
This paper addresses the combined effects of varying C/H and C/O ratios as well as of the molecular structure of the fuels selected on the normalized soot volume fraction f V. For the simulations, an already existing and validated reaction mechanism for the pyrolysis of C2H2 in argon, Aghsaee et al. (Combust. Flame 2014, 161, 2263–2269), was used in the current work. It was extended with PAH reactions from coronene (C24H12) up to ovalene (C32H14), whereas general principles for the rapid build-up of large PAHs were presented. Soot formation was modeled according to Appel et al. (Combust. Flame 2000, 121, 122–136) by applying the method of moments. A validation of the extended reaction model was carried out for shock-wave-induced O2/C2H2 mixtures from literature. In the following, the influence of blends of methane (CH4), formaldehyde (CH2O), methanol (CH3OH), and dimethyl ether (CH3)2O on soot formation during C2H2 pyrolysis diluted in Ar was studied. Special emphasis was laid on the inception chemistry of soot formation. The role of intermediates, such as the propargyl radical (C3H3), leading towards benzene and polyaromatic hydrocarbon (PAH) formation and their interplay with hydrogen molecules (H2) to H atoms (H) ratio was examined. All blends increased the ratio of the concentrations of H2 and H leading thus to reduced soot inception and soot formation. However, soot suppressing effects were overrun by supporting ones when the additives provided suitable molecular groups, such as methyl radicals (CH3), in sufficient high concentrations for early aromatic ring formation. Thus, a prominent synergistic effect on soot formation was found for the CH4/C2H2 mixture only. Besides, species able to mirror characteristics of the soot formation process, such as the peak value of the normalized soot volume fraction, are presented. The findings of this work indicate the synergistic effect of H2/H and C/O ratios as well as of methyl radicals on the PAHs’ production of appropriate size able to initiate soot inception process in an aliphatic fuel.
{"title":"Numerical study on the temperature dependence of soot formation in acetylene pyrolysis blended with methane, formaldehyde, methanol, and dimethyl ether","authors":"H. Böhm, M. Braun-Unkhoff, H. Jander","doi":"10.1515/zpch-2023-0283","DOIUrl":"https://doi.org/10.1515/zpch-2023-0283","url":null,"abstract":"\u0000 This paper addresses the combined effects of varying C/H and C/O ratios as well as of the molecular structure of the fuels selected on the normalized soot volume fraction f\u0000 V. For the simulations, an already existing and validated reaction mechanism for the pyrolysis of C2H2 in argon, Aghsaee et al. (Combust. Flame 2014, 161, 2263–2269), was used in the current work. It was extended with PAH reactions from coronene (C24H12) up to ovalene (C32H14), whereas general principles for the rapid build-up of large PAHs were presented. Soot formation was modeled according to Appel et al. (Combust. Flame 2000, 121, 122–136) by applying the method of moments. A validation of the extended reaction model was carried out for shock-wave-induced O2/C2H2 mixtures from literature. In the following, the influence of blends of methane (CH4), formaldehyde (CH2O), methanol (CH3OH), and dimethyl ether (CH3)2O on soot formation during C2H2 pyrolysis diluted in Ar was studied. Special emphasis was laid on the inception chemistry of soot formation. The role of intermediates, such as the propargyl radical (C3H3), leading towards benzene and polyaromatic hydrocarbon (PAH) formation and their interplay with hydrogen molecules (H2) to H atoms (H) ratio was examined. All blends increased the ratio of the concentrations of H2 and H leading thus to reduced soot inception and soot formation. However, soot suppressing effects were overrun by supporting ones when the additives provided suitable molecular groups, such as methyl radicals (CH3), in sufficient high concentrations for early aromatic ring formation. Thus, a prominent synergistic effect on soot formation was found for the CH4/C2H2 mixture only. Besides, species able to mirror characteristics of the soot formation process, such as the peak value of the normalized soot volume fraction, are presented. The findings of this work indicate the synergistic effect of H2/H and C/O ratios as well as of methyl radicals on the PAHs’ production of appropriate size able to initiate soot inception process in an aliphatic fuel.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"77 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140750512","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}
S. Babiyana, Vadivel Balachandran, Neelamegam Thirughanasambantham, A. Viji, B. Narayana, Vinutha V. Salian, Naiyf S. Alharbi, Jamal M Khaled
The theoretical calculations for 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole (CPDFT) are performed using the Density Functional Theory (DFT) technique employing the B3LYP/cc-pVDZ and LanL2MB basis sets. Theoretical infrared (IR) and Raman frequencies as well as structural investigation were performed. The molecular structure demonstrating the presence of charge transfer and determining the bond length, bond angle of the header molecule. FMO deals about the both occupied and unoccupied orbitals of the molecule are computed. A molecular electrostatic potential map was created and analysed to identify the sites of electrophilic and nucleophilic areas of CPDFT. The ligand-protein interaction of the title compound was assessed by docking studies, indicating a strong affinity between the title compound and the target macromolecules. A reduced density gradient graph, electron localization electron and Localized orbital locator was employed to discern the non-covalent interactions of CPDFT.
{"title":"Spectroscopic characterizations, RDG and docking study of 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H pyrozol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole","authors":"S. Babiyana, Vadivel Balachandran, Neelamegam Thirughanasambantham, A. Viji, B. Narayana, Vinutha V. Salian, Naiyf S. Alharbi, Jamal M Khaled","doi":"10.1515/zpch-2024-0598","DOIUrl":"https://doi.org/10.1515/zpch-2024-0598","url":null,"abstract":"\u0000 The theoretical calculations for 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole (CPDFT) are performed using the Density Functional Theory (DFT) technique employing the B3LYP/cc-pVDZ and LanL2MB basis sets. Theoretical infrared (IR) and Raman frequencies as well as structural investigation were performed. The molecular structure demonstrating the presence of charge transfer and determining the bond length, bond angle of the header molecule. FMO deals about the both occupied and unoccupied orbitals of the molecule are computed. A molecular electrostatic potential map was created and analysed to identify the sites of electrophilic and nucleophilic areas of CPDFT. The ligand-protein interaction of the title compound was assessed by docking studies, indicating a strong affinity between the title compound and the target macromolecules. A reduced density gradient graph, electron localization electron and Localized orbital locator was employed to discern the non-covalent interactions of CPDFT.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":" 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140209931","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}
Venkatesa Prabhu Sundramurthy, Venkatramanan Varadharajan, Vincent Herald Wilson, Swaminathan Jose, Subramanian Manoharan, Naiyf S. Alharbi, Jamal M Khaled, Bhuvaneswari Kandasamy, Govindasamy Palanisamy
Teff (Eragrostis tef) is known as a staple grain crop which grown as edible seeds, remarkably in Ethiopia. However, after removal of its seeds, the hay obtained from this crop, are considered as agro-waste. Such a lignocellulosic agro-waste can be potentially exploited to prepare activated carbon to treat the harmful industrial effluents for detoxification. In this study, Teff hay (TH) was used as a precursor for preparing the activated carbon. The using H2SO4, chemical activation was carried out followed by carbonaceous process was undertaken to prepared activated carbon (AC) by pyrolysis. The prepared AC was modified as magnetized AC and characterized by various characterization methods. Further, as a bio-absorbent, its potency for adsorptive removal of Cu(II) ions was ascertained. Notably, the most studied and important process factors for adsorption, such as, initial concentration of metal ion, adsorbent dosage, pH, and contact time were subjected to optimization using response surface method (RSM). Further, to ensure the statistical optimization of aforementioned factors, the non-statistical techniques, genetic algorithm (GA) and artificial neural network (ANN) tools have been executed. In addition, the use of prepared Teff-hay based magnetized AC for the removal of Cu(II) by adsorption process was evaluated through different isotherms and kinetic approaches.
{"title":"Adsorptive removal of Cu(II) ions from aqueous solution using Teff (Eragrostis tef) hay based magnetized biocarbon: RSM-GA, ANN based optimization and kinetics aspects","authors":"Venkatesa Prabhu Sundramurthy, Venkatramanan Varadharajan, Vincent Herald Wilson, Swaminathan Jose, Subramanian Manoharan, Naiyf S. Alharbi, Jamal M Khaled, Bhuvaneswari Kandasamy, Govindasamy Palanisamy","doi":"10.1515/zpch-2024-0608","DOIUrl":"https://doi.org/10.1515/zpch-2024-0608","url":null,"abstract":"\u0000 Teff (Eragrostis tef) is known as a staple grain crop which grown as edible seeds, remarkably in Ethiopia. However, after removal of its seeds, the hay obtained from this crop, are considered as agro-waste. Such a lignocellulosic agro-waste can be potentially exploited to prepare activated carbon to treat the harmful industrial effluents for detoxification. In this study, Teff hay (TH) was used as a precursor for preparing the activated carbon. The using H2SO4, chemical activation was carried out followed by carbonaceous process was undertaken to prepared activated carbon (AC) by pyrolysis. The prepared AC was modified as magnetized AC and characterized by various characterization methods. Further, as a bio-absorbent, its potency for adsorptive removal of Cu(II) ions was ascertained. Notably, the most studied and important process factors for adsorption, such as, initial concentration of metal ion, adsorbent dosage, pH, and contact time were subjected to optimization using response surface method (RSM). Further, to ensure the statistical optimization of aforementioned factors, the non-statistical techniques, genetic algorithm (GA) and artificial neural network (ANN) tools have been executed. In addition, the use of prepared Teff-hay based magnetized AC for the removal of Cu(II) by adsorption process was evaluated through different isotherms and kinetic approaches.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140223867","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}
The rising concern about the environmental pollution, particularly due to the setup of more industrial sectors has grabbed the attention of scientists and researchers. Many textile businesses emit Malachite Green and Methylene Blue (MG and MB) into the atmosphere, posing serious health risks. In this study, a copper metal-organic framework doped with iron nanoparticles (Cu-MOF@Fe3O4) was synthesized utilizing the slow evaporation approach, commencing with cuprous chloride and 2-mercaptobenzimidazole in a 1:2 ratio. Cu-MOF@Fe3O4 was characterized using a variety of techniques, including FTIR, SEM, and DRS analysis. The SEM analysis showed a rough and uneven morphology for the Cu-based MOFs. The XRD analysis confirmed the crystallinity of the products. The average crystallite size for Cu-MOF, Fe3O4 nanoparticles and Cu-MOF@Fe3O4 were found to be 0.22, 1.00, and 1.00 nm. While the surface area of Cu-MOF was found to be 213.192 m2g−1 while in Cu-MOF@Fe3O4 it shows an increase, i.e., 218.268 m2g−1 as calculated through the iodometric method. A series of experiments were conducted to assess the surface area, chemical oxygen demand (COD), limit of detection (LOD) (0.065559, 0.0136), limit of quantification (LOQ) (0.198662, 0.041312), point of zero charge (PZC) (5.2), pH levels (6, 7), contact times (10, 25 min), photocatalyst dosages (0.3, 0.05 g), dye concentrations (2, 10 µg/mL), and temperature effects (50°, 90°) on the adsorption and photocatalytic degradation of MG and MB, respectively. Photodegradation of both dyes followed pseudo-second order kinetics with R 2 values of 0.9833 (MG) and 0.8875 (MB). The adsorption isotherms (Freundlich and Langmuir) for MG and MB dye were analyzed and the experimental data holds a good correlation with Freundlich isotherm. The sample application of Cu-MOF@Fe3O4 as a photocatalyst, has high efficiency, % photocatalysis (96.9 % MG, 99.4 % MB) with reusability (95–100 %) upto 10 cycles to photodegrade MG and MB dye in wastewater. To the best of our knowledge, this is the first report on the deployment of copper-based MOFs-doped with magnetite for the photocatalytic degradation of MG and MB dyes.
{"title":"Adsorption and visible light driven photocatalytic degradation of Malachite Green and Methylene Blue dye in wastewater using magnetized copper metal organic framework","authors":"Khushnuma Zahid, Behisht Ara, Kashif Gul, Sumeet Malik, T. Zia, Saima Sohni","doi":"10.1515/zpch-2023-0334","DOIUrl":"https://doi.org/10.1515/zpch-2023-0334","url":null,"abstract":"\u0000 The rising concern about the environmental pollution, particularly due to the setup of more industrial sectors has grabbed the attention of scientists and researchers. Many textile businesses emit Malachite Green and Methylene Blue (MG and MB) into the atmosphere, posing serious health risks. In this study, a copper metal-organic framework doped with iron nanoparticles (Cu-MOF@Fe3O4) was synthesized utilizing the slow evaporation approach, commencing with cuprous chloride and 2-mercaptobenzimidazole in a 1:2 ratio. Cu-MOF@Fe3O4 was characterized using a variety of techniques, including FTIR, SEM, and DRS analysis. The SEM analysis showed a rough and uneven morphology for the Cu-based MOFs. The XRD analysis confirmed the crystallinity of the products. The average crystallite size for Cu-MOF, Fe3O4 nanoparticles and Cu-MOF@Fe3O4 were found to be 0.22, 1.00, and 1.00 nm. While the surface area of Cu-MOF was found to be 213.192 m2g−1 while in Cu-MOF@Fe3O4 it shows an increase, i.e., 218.268 m2g−1 as calculated through the iodometric method. A series of experiments were conducted to assess the surface area, chemical oxygen demand (COD), limit of detection (LOD) (0.065559, 0.0136), limit of quantification (LOQ) (0.198662, 0.041312), point of zero charge (PZC) (5.2), pH levels (6, 7), contact times (10, 25 min), photocatalyst dosages (0.3, 0.05 g), dye concentrations (2, 10 µg/mL), and temperature effects (50°, 90°) on the adsorption and photocatalytic degradation of MG and MB, respectively. Photodegradation of both dyes followed pseudo-second order kinetics with R\u0000 2 values of 0.9833 (MG) and 0.8875 (MB). The adsorption isotherms (Freundlich and Langmuir) for MG and MB dye were analyzed and the experimental data holds a good correlation with Freundlich isotherm. The sample application of Cu-MOF@Fe3O4 as a photocatalyst, has high efficiency, % photocatalysis (96.9 % MG, 99.4 % MB) with reusability (95–100 %) upto 10 cycles to photodegrade MG and MB dye in wastewater. To the best of our knowledge, this is the first report on the deployment of copper-based MOFs-doped with magnetite for the photocatalytic degradation of MG and MB dyes.","PeriodicalId":506520,"journal":{"name":"Zeitschrift für Physikalische Chemie","volume":"20 17","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140226084","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}
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