Pub Date : 2021-06-01DOI: 10.22036/PCR.2021.248702.1835
Ali Mostajabi Gonabad, R. Fazaeli, I. Naser, Hassan Pahlavan Zadeh
This research examined the photocatalytic degradation of oily pollutant, BiVO4 with efficient photocatalytic activities synthesized via hydrothermal method with its surface modified by (3- aminopropyl) triethoxysilane (APTES). The structural, morphological, and optical properties of the as synthesized samples were evaluated by X-ray powder diffraction (XRD), Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDS), contact angle (CA), Thermo Gravimetric Analysis )TGA(, Fourier-transform infrared spectroscopy (FT-IR), UV-vis diffuse reflectance spectroscopy (DRS), and Analysis Brunauer–Emmett–Teller (BET). The photocatalytic efficiency of the prepared samples was evaluated by Kerosine degradation. The experiments were designed by the Box-Behnken method. Finally, the software is the best point for achieving the highest percentage of degradation of oily pollutant under optimal conditions with pollutant concentration of 436.32 (ppm), time of 2.62 (h), catalyst mass of 0.77 (g), and H2O2 concentration of 0.42 (M).
{"title":"Surface Modification of BiVO4 Using (3-Aminopropyl) Triethoxysilane and Study of the Photocatalytic Properties and Process Optimization","authors":"Ali Mostajabi Gonabad, R. Fazaeli, I. Naser, Hassan Pahlavan Zadeh","doi":"10.22036/PCR.2021.248702.1835","DOIUrl":"https://doi.org/10.22036/PCR.2021.248702.1835","url":null,"abstract":"This research examined the photocatalytic degradation of oily pollutant, BiVO4 with efficient photocatalytic activities synthesized via hydrothermal method with its surface modified by (3- aminopropyl) triethoxysilane (APTES). The structural, morphological, and optical properties of the as synthesized samples were evaluated by X-ray powder diffraction (XRD), Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDS), contact angle (CA), Thermo Gravimetric Analysis )TGA(, Fourier-transform infrared spectroscopy (FT-IR), UV-vis diffuse reflectance spectroscopy (DRS), and Analysis Brunauer–Emmett–Teller (BET). The photocatalytic efficiency of the prepared samples was evaluated by Kerosine degradation. The experiments were designed by the Box-Behnken method. Finally, the software is the best point for achieving the highest percentage of degradation of oily pollutant under optimal conditions with pollutant concentration of 436.32 (ppm), time of 2.62 (h), catalyst mass of 0.77 (g), and H2O2 concentration of 0.42 (M).","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"281-299"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48415097","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}
Pub Date : 2021-06-01DOI: 10.22036/PCR.2021.256683.1852
A. Farhadi, Abolhasan Ameri, Sajad Tamjidi
Water chemical pollution originates from a wide range of toxic derivatives, especially heavy metals and dyes. Its destructive effects on humans and the ecosystem have been considered as a serious environmental disaster. Therefore, there is a need to develop technologies to remove toxic pollutants from the environment. Adsorption is one of the most common methods of removing contaminants from wastewater among all the proposed methods. Adsorption is an optional method for industrial sewage treatment and a useful instrument for environmental protection. In recent years, numerous studies have been conducted to achieve low-cost, efficient, and environmentally friendly adsorbents. Among the low-cost adsorbents, the application of agricultural waste, as bio-adsorbent, is the most widely used for removing heavy metals and dyes. The advantages of using these compounds are low cost, good efficiency, minimal energy, simple maintenance and high adsorption capacity. This study deals with the risks, effects, and resources of manufacturers of heavy metal and dyes in addition to examination of agricultural wastes as low-cost adsorbents. Moreover, equilibrium, kinetic, and thermodynamic behaviors of the process of adsorption of heavy metal ions and dyes, using Langmuir and Freundlich adsorption isotherms, and Pseudo first and second-order kinetic models, and thermodynamic parameters were studied.
{"title":"Application of Agricultural Wastes as a Low-cost Adsorbent for Removal of Heavy Metals and Dyes from Wastewater: A Review Study","authors":"A. Farhadi, Abolhasan Ameri, Sajad Tamjidi","doi":"10.22036/PCR.2021.256683.1852","DOIUrl":"https://doi.org/10.22036/PCR.2021.256683.1852","url":null,"abstract":"Water chemical pollution originates from a wide range of toxic derivatives, especially heavy metals and dyes. Its destructive effects on humans and the ecosystem have been considered as a serious environmental disaster. Therefore, there is a need to develop technologies to remove toxic pollutants from the environment. Adsorption is one of the most common methods of removing contaminants from wastewater among all the proposed methods. Adsorption is an optional method for industrial sewage treatment and a useful instrument for environmental protection. In recent years, numerous studies have been conducted to achieve low-cost, efficient, and environmentally friendly adsorbents. Among the low-cost adsorbents, the application of agricultural waste, as bio-adsorbent, is the most widely used for removing heavy metals and dyes. The advantages of using these compounds are low cost, good efficiency, minimal energy, simple maintenance and high adsorption capacity. This study deals with the risks, effects, and resources of manufacturers of heavy metal and dyes in addition to examination of agricultural wastes as low-cost adsorbents. Moreover, equilibrium, kinetic, and thermodynamic behaviors of the process of adsorption of heavy metal ions and dyes, using Langmuir and Freundlich adsorption isotherms, and Pseudo first and second-order kinetic models, and thermodynamic parameters were studied.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"211-226"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46968268","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}
Pub Date : 2021-06-01DOI: 10.22036/PCR.2020.251463.1843
Sina Nejabat, S. R. Siadat, Zepiur Tahmasian, Fateme Mirzajani, F. Fatemi, S. Hosseinkhani, M. Abedi
The main purpose of this study was to find a simple reaction condition for reproducible synthesis of water-soluble superparamagnetic iron oxide nanoparticles (SPIONs) through the co-precipitation method. For this purpose, the effect of alkali solution, working atmosphere and final reaction temperature on type, size and magnetic properties of synthesized particles were examined. The results reveal that from two different tested alkali precipitants including ammonia and 1M NaOH, samples synthesized using ammonia demonstrate proper magnetic properties, while the latter agent leads to production of nonmagnetic brown suspensions in all reaction conditions. UV-Vis and XRD showed the typical magnetite pattern for samples synthesized using ammonia as the alkali precipitant. In addition, the results show that higher reaction temperatures lead to the production of smaller size black particles with lower oxidation level, better crystallization, and higher saturation magnetization. The optimal results were obtained when the ammonia was used as an alkali precipitant and the reaction temperature was set to 80 C under N2 atmosphere. Furthermore, particles which were made under the air condition at 80 C using 25% ammonia, showed satisfactory dimensional and magnetic properties. The simple reaction condition used in this study could be applicable for large scale synthesis of stable SPIONs.
{"title":"How Co-Precipitation Reaction Parameters Control the Characteristics and Features of Iron Oxide Nanoparticles","authors":"Sina Nejabat, S. R. Siadat, Zepiur Tahmasian, Fateme Mirzajani, F. Fatemi, S. Hosseinkhani, M. Abedi","doi":"10.22036/PCR.2020.251463.1843","DOIUrl":"https://doi.org/10.22036/PCR.2020.251463.1843","url":null,"abstract":"The main purpose of this study was to find a simple reaction condition for reproducible synthesis of water-soluble superparamagnetic iron oxide nanoparticles (SPIONs) through the co-precipitation method. For this purpose, the effect of alkali solution, working atmosphere and final reaction temperature on type, size and magnetic properties of synthesized particles were examined. The results reveal that from two different tested alkali precipitants including ammonia and 1M NaOH, samples synthesized using ammonia demonstrate proper magnetic properties, while the latter agent leads to production of nonmagnetic brown suspensions in all reaction conditions. UV-Vis and XRD showed the typical magnetite pattern for samples synthesized using ammonia as the alkali precipitant. In addition, the results show that higher reaction temperatures lead to the production of smaller size black particles with lower oxidation level, better crystallization, and higher saturation magnetization. The optimal results were obtained when the ammonia was used as an alkali precipitant and the reaction temperature was set to 80 C under N2 atmosphere. Furthermore, particles which were made under the air condition at 80 C using 25% ammonia, showed satisfactory dimensional and magnetic properties. The simple reaction condition used in this study could be applicable for large scale synthesis of stable SPIONs.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"241-252"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47607315","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}
Pub Date : 2021-06-01DOI: 10.22036/PCR.2021.246397.1825
Yuanyuan Niu, Xiuli Han, Chun Chang, Junying Chen
Herein, A facile and green approach was employed to fabricate iron-copper nanocomposites (ICNCs) using peanut vine extracts, and the ICNCs were used for the removal of pefloxacin (PFX) and enrofloxacin (ENR) from aqueous solution. Following this, ICNCs were comprehensively characterized by BET, XPS, SEM, FT-IR and EDS. The equilibrium adsorption data of PFX and ENR on ICNCs were well described by Langmuir and Sips isotherm models, and thermodynamics parameters revealed the spontaneous and endothermic nature of PFX and ENR adsorption processes. Kinetic data were best fitted by pseudo-second-order model. Hydrogen bonding, π-π and n-π electron-donor-acceptor interaction, complexation and electrostatic interaction were the main forces in adsorption processes of ICNCs. The maximum monolayer adsorption capacities of ICNCs for PFX and ENR were 240.70 and 195.97 mg/g at 298 K, respectively, indicating that ICNCs is a promising adsorbent for PFX or ENR removal in wastewater treatment.
{"title":"Using Iron-copper Nanocomposites Prepared by Peanut Vine Extracts for the Removal of Pefloxacin and Enrofloxacin from an Aqueous Solution: Isotherms, Kinetics, and Mechanism","authors":"Yuanyuan Niu, Xiuli Han, Chun Chang, Junying Chen","doi":"10.22036/PCR.2021.246397.1825","DOIUrl":"https://doi.org/10.22036/PCR.2021.246397.1825","url":null,"abstract":"Herein, A facile and green approach was employed to fabricate iron-copper nanocomposites (ICNCs) using peanut vine extracts, and the ICNCs were used for the removal of pefloxacin (PFX) and enrofloxacin (ENR) from aqueous solution. Following this, ICNCs were comprehensively characterized by BET, XPS, SEM, FT-IR and EDS. The equilibrium adsorption data of PFX and ENR on ICNCs were well described by Langmuir and Sips isotherm models, and thermodynamics parameters revealed the spontaneous and endothermic nature of PFX and ENR adsorption processes. Kinetic data were best fitted by pseudo-second-order model. Hydrogen bonding, π-π and n-π electron-donor-acceptor interaction, complexation and electrostatic interaction were the main forces in adsorption processes of ICNCs. The maximum monolayer adsorption capacities of ICNCs for PFX and ENR were 240.70 and 195.97 mg/g at 298 K, respectively, indicating that ICNCs is a promising adsorbent for PFX or ENR removal in wastewater treatment.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"327-344"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44198413","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}
Pub Date : 2021-06-01DOI: 10.22036/PCR.2021.248349.1834
N. Atamas, D. Gavryushenko, M. Bakumenko, K. S. Yablochkova, M. Lazarenko
The molecular dynamics (MD) method was used to study short time relaxation processes in the dimethylimidazolium chloride-methanol system at T = 400K. We demonstrate that the establishment of thermodynamic equilibrium in the dmim+/Cl-- methanol system is associated with both short-time relaxation processes (β-relaxation) and at relatively long-time relaxation processes. The processes of β-relaxation at t
{"title":"Relaxation Processes in a Dimethylimidazolium Chloride-methanol System","authors":"N. Atamas, D. Gavryushenko, M. Bakumenko, K. S. Yablochkova, M. Lazarenko","doi":"10.22036/PCR.2021.248349.1834","DOIUrl":"https://doi.org/10.22036/PCR.2021.248349.1834","url":null,"abstract":"The molecular dynamics (MD) method was used to study short time relaxation processes in the dimethylimidazolium chloride-methanol system at T = 400K. We demonstrate that the establishment of thermodynamic equilibrium in the dmim+/Cl-- methanol system is associated with both short-time relaxation processes (β-relaxation) and at relatively long-time relaxation processes. The processes of β-relaxation at t","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"301-310"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49431306","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}
Pub Date : 2021-06-01DOI: 10.22036/PCR.2021.241057.1797
H. Nedaei, A. Saboury
As a known non-ionic, -denaturing detergent and emulsifier, Triton™ X-100 is often used in various biochemical studies including in the isolation of membrane-protein complexes for solubilizing membrane proteins, in the process of periplasmic protein extraction as a component of the lysis buffer, in both indirect immunofluorescence staining and flow cytometry as a permeabilization reagent, etc. It has been shown that the diluted solution of Triton™ X-100 with the optimal pH range of 6.0-8.0 has a significant absorption of UV light. In the present project, we show that the absorption spectrum of Triton™ X-100, when dissolved in 1X phosphate-buffered saline, is similar to that of α-synuclein, as a representative of those proteins lack tryptophan but contain tyrosine as their main UV absorber. These results show that whenever the use of Triton™ X-100 for extracting membrane and periplasmic proteins is inevitable, scavenging it before the characterization of the proteins by UV-Vis spectroscopy, especially the determination of their concentration using Beer-Lambert Law, would be necessary.
{"title":"Triton™ X-100 Behaves Similarly to Tyrosine-Containing and Tryptophan-Free Proteins in UV-Vis Spectroscopy","authors":"H. Nedaei, A. Saboury","doi":"10.22036/PCR.2021.241057.1797","DOIUrl":"https://doi.org/10.22036/PCR.2021.241057.1797","url":null,"abstract":"As a known non-ionic, -denaturing detergent and emulsifier, Triton™ X-100 is often used in various biochemical studies including in the isolation of membrane-protein complexes for solubilizing membrane proteins, in the process of periplasmic protein extraction as a component of the lysis buffer, in both indirect immunofluorescence staining and flow cytometry as a permeabilization reagent, etc. It has been shown that the diluted solution of Triton™ X-100 with the optimal pH range of 6.0-8.0 has a significant absorption of UV light. In the present project, we show that the absorption spectrum of Triton™ X-100, when dissolved in 1X phosphate-buffered saline, is similar to that of α-synuclein, as a representative of those proteins lack tryptophan but contain tyrosine as their main UV absorber. These results show that whenever the use of Triton™ X-100 for extracting membrane and periplasmic proteins is inevitable, scavenging it before the characterization of the proteins by UV-Vis spectroscopy, especially the determination of their concentration using Beer-Lambert Law, would be necessary.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"253-260"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49349669","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}
Pub Date : 2021-06-01DOI: 10.22036/PCR.2020.250264.1840
S. Shekarsaraee, A. Naimi, Bahareh Bussary
In this study, tie-line points and solubility data were experimentally measured for the ternary mixture (water + lactic acid + diethyl ether) at T = 293.2 K and atmospheric pressure. UNIFAC calculations predicted that lactic acid and diethyl ether do not form an azeotrope. The mass fractions of organic and aqueous layers were determined by acid-base and the Karl Fisher titrations. Cloud point method verified that the LLE behavior of the studied system is Type-1. The reliability of the tie-line points was demonstrated by the Othmer–Tobias and Hand plots. Thermodynamic correlation of tie-line data was done by NRTL model and the obtained binary interaction parameters were tested after validation. The experimental and correlated data had very good accordance (rmsd = 0.88 %). Extraction quality of diethyl ether was investigated using the calculation of distribution coefficients and separation factors over the immiscibility area. Separation factors decreased from 1.93 to 1.13 when aqueous mass fraction of lactic acid increased from 0.070 to 0.305. However, distribution coefficient increased from 0.07 to 0.12 in the same region. The study shows that the extraction of lactic acid is possible in all investigated feeds at 293.2 K.
{"title":"Measurement, Correlation and Prediction of LLE Data for the Ternary System Water + Lactic Acid + Diethyl Ether at 293.2 K","authors":"S. Shekarsaraee, A. Naimi, Bahareh Bussary","doi":"10.22036/PCR.2020.250264.1840","DOIUrl":"https://doi.org/10.22036/PCR.2020.250264.1840","url":null,"abstract":"In this study, tie-line points and solubility data were experimentally measured for the ternary mixture (water + lactic acid + diethyl ether) at T = 293.2 K and atmospheric pressure. UNIFAC calculations predicted that lactic acid and diethyl ether do not form an azeotrope. The mass fractions of organic and aqueous layers were determined by acid-base and the Karl Fisher titrations. Cloud point method verified that the LLE behavior of the studied system is Type-1. The reliability of the tie-line points was demonstrated by the Othmer–Tobias and Hand plots. Thermodynamic correlation of tie-line data was done by NRTL model and the obtained binary interaction parameters were tested after validation. The experimental and correlated data had very good accordance (rmsd = 0.88 %). Extraction quality of diethyl ether was investigated using the calculation of distribution coefficients and separation factors over the immiscibility area. Separation factors decreased from 1.93 to 1.13 when aqueous mass fraction of lactic acid increased from 0.070 to 0.305. However, distribution coefficient increased from 0.07 to 0.12 in the same region. The study shows that the extraction of lactic acid is possible in all investigated feeds at 293.2 K.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"181-192"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47912091","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}
Pub Date : 2021-06-01DOI: 10.22036/PCR.2021.257129.1853
N. Rahimpour, M. Mollavali, F. Rashidi
The present research aimed to evaluate the effects of synthesis parameters on morphology and photocatalytic activity of TiO2 nanotube aligned arrays (TNAs) via a low cost anodization process. The impact of electrolyte composition, anodization time, as well as applied voltage on morphological and architecture properties of TNAs including; length, inner diameter, and wall thickness were accurately investigated. We further studied effect of heat treatment on crystalline and phase transformation of the samples at different annealing temperatures. Photocatalytic properties of the fabricated samples were studied for degradation of p-nitrophenol under UV light irradiation. Physical/chemical characteristics of the photo-anodes were observed using several techniques including field emission scanning electron microscopy (FE-SEM) , Energy Dispersive X-Ray Spectroscopy (EDX) and XRD . Moreover, the maximum photocatalytic performance for p-nitrophenol degradation was obtained as about 80%.
{"title":"A Comprehensive Study on Synthesis Parameters of TiO2 Nanotube Arrays: The Effects on Morphology and Photocatalytic Degradation of Para-NitroPhenol","authors":"N. Rahimpour, M. Mollavali, F. Rashidi","doi":"10.22036/PCR.2021.257129.1853","DOIUrl":"https://doi.org/10.22036/PCR.2021.257129.1853","url":null,"abstract":"The present research aimed to evaluate the effects of synthesis parameters on morphology and photocatalytic activity of TiO2 nanotube aligned arrays (TNAs) via a low cost anodization process. The impact of electrolyte composition, anodization time, as well as applied voltage on morphological and architecture properties of TNAs including; length, inner diameter, and wall thickness were accurately investigated. We further studied effect of heat treatment on crystalline and phase transformation of the samples at different annealing temperatures. Photocatalytic properties of the fabricated samples were studied for degradation of p-nitrophenol under UV light irradiation. Physical/chemical characteristics of the photo-anodes were observed using several techniques including field emission scanning electron microscopy (FE-SEM) , Energy Dispersive X-Ray Spectroscopy (EDX) and XRD . Moreover, the maximum photocatalytic performance for p-nitrophenol degradation was obtained as about 80%.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"261-279"},"PeriodicalIF":1.2,"publicationDate":"2021-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46791767","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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.244279.1814
M. Fekri, Rahim Bazvand, Mousa Solymani, M. R. Mehr
In this research, we investigated the interaction behavior of ornidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G* level in gas phase and water. To study ornidazole adsorption properties on the C60, we replaced a carbon atom with B, Si and Al atoms. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption energy, chemical hardness, chemical potential, dipole moment, electrophilicity index and thermodynamics data were calculated. In contrast to the pristine C60, the binding energy of ornidazole to the doped fullerenes is much more negative and the HOMO–LUMO gaps are significantly enlarged. Our results show that doping may improve C60 drug delivery properties.
{"title":"Adsorption Behavior, Electronical and Thermodynamic Properties of Ornidazole Drug on C60 Fullerene Doped with Si, B and Al: A Quantum Mechanical Simulation","authors":"M. Fekri, Rahim Bazvand, Mousa Solymani, M. R. Mehr","doi":"10.22036/PCR.2020.244279.1814","DOIUrl":"https://doi.org/10.22036/PCR.2020.244279.1814","url":null,"abstract":"In this research, we investigated the interaction behavior of ornidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G* level in gas phase and water. To study ornidazole adsorption properties on the C60, we replaced a carbon atom with B, Si and Al atoms. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption energy, chemical hardness, chemical potential, dipole moment, electrophilicity index and thermodynamics data were calculated. In contrast to the pristine C60, the binding energy of ornidazole to the doped fullerenes is much more negative and the HOMO–LUMO gaps are significantly enlarged. Our results show that doping may improve C60 drug delivery properties.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"151-164"},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48358056","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}
Pub Date : 2021-03-01DOI: 10.22036/PCR.2020.243603.1807
Eshaq Bazhdan, Sajad Tamjidi, P. Rouhi, H. Esmaeili
In this research, biodiesel was produced from olive oil in the presence of KOH-impregnated CaO catalyst (CaO@KOH). To this end, CaO catalyst was produced using the sol-gel method. The percent composition of fatty acids (FAs) in olive oil was measured using gas chromatography (GC) analysis. Also, SEM and BET analyses were performed to evaluate the surface properties of the catalyst. The results indicated that the biodiesel conversion yield of 99±0.2% was obtained under the optimal conditions, i.e. an oil/methanol ratio of 1:15, a catalyst dosage of 1.5 wt.%, a reaction temperature of 65℃, and a reaction time of 4 h, which was the highest biodiesel yield ever achieved from olive oil. The reusability of the catalyst was further investigated through 8 successive cycles of biodiesel generation, and the results indicated that the reduction of biodiesel conversion yield was less than 2% after 4 cycles of reusing the catalyst, confirming the high potential of the aforementioned catalyst. Also, the production cost of the KOH/CaO catalyst was calculated to be 108.45 USD/Kg, which had a reasonable cost. Moreover, the physical properties of the produced biodiesel were within the standard range.
{"title":"Synthesis of KOH@CaO Catalyst by Sol-gel Method for Highly Efficient Biodiesel Production from Olive Oil","authors":"Eshaq Bazhdan, Sajad Tamjidi, P. Rouhi, H. Esmaeili","doi":"10.22036/PCR.2020.243603.1807","DOIUrl":"https://doi.org/10.22036/PCR.2020.243603.1807","url":null,"abstract":"In this research, biodiesel was produced from olive oil in the presence of KOH-impregnated CaO catalyst (CaO@KOH). To this end, CaO catalyst was produced using the sol-gel method. The percent composition of fatty acids (FAs) in olive oil was measured using gas chromatography (GC) analysis. Also, SEM and BET analyses were performed to evaluate the surface properties of the catalyst. The results indicated that the biodiesel conversion yield of 99±0.2% was obtained under the optimal conditions, i.e. an oil/methanol ratio of 1:15, a catalyst dosage of 1.5 wt.%, a reaction temperature of 65℃, and a reaction time of 4 h, which was the highest biodiesel yield ever achieved from olive oil. The reusability of the catalyst was further investigated through 8 successive cycles of biodiesel generation, and the results indicated that the reduction of biodiesel conversion yield was less than 2% after 4 cycles of reusing the catalyst, confirming the high potential of the aforementioned catalyst. Also, the production cost of the KOH/CaO catalyst was calculated to be 108.45 USD/Kg, which had a reasonable cost. Moreover, the physical properties of the produced biodiesel were within the standard range.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"43-55"},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42583272","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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