Pub Date : 2022-01-01DOI: 10.22036/PCR.2021.288704.1920
N. Hadjer, Abbaz Tahar, H. Brahim, Gouasmia Abdelkrim, V. Didier
The present work aims to study the theoretical chemistry applied to organic systems such as host / guest inclusion complexes. In literature different molecular modeling computation methods have been used to study the complexation of the host β-cyclodextrin molecule, with the guest (S) -2-Isopropyl-1- (o-nitrophenyl) sulfonyl) aziridine molecule, as semi-empirical PM3 and DFT (Density Functional Theory) calculations in gas and aqueous phases. The present paper focus on complexation, interaction and deformation energies determination, besides geometries, electronic structure, and chemical reactivity in order to describe the changes that AZ during encapsulation in two phases and two orientations. The results obtained with the Long-range corrected hybrid functional (WB97X-D / Base 6-31G (d))clearly indicate that the formed complex is energetically preferred in both phases, and the inclusion complex in the orientation A is more favorable than in the orientation B and shows good compatibility with the experimental results. NBO and NCI analysis were performed on the β - CD / AZ complex to understand the different interactions. The 1H nuclear magnetic resonance (NMR) of the complex was studied using the Gauge-Including Atomic Orbital (GIAO).
本工作旨在研究理论化学在有机体系中的应用，如主/客体包合物。在文献中，不同的分子模拟计算方法被用于研究宿主β-环糊精分子与客体(S) -2-异丙基-1-(邻硝基苯基)磺酰基)氮吡啶分子的络合作用，作为半经验PM3和密度泛函理论(DFT)在气相和水相的计算。除了几何形状、电子结构和化学反应性外，本文还从络合作用、相互作用和变形能的确定等方面描述了AZ在两相两取向包封过程中的变化。远程校正杂化官能团(WB97X-D / Base 6-31G (d))得到的结果清楚地表明，形成的配合物在两相中都具有能量优先性，并且A取向的包合物比B取向的包合物更有利，与实验结果具有良好的相容性。对β - CD / AZ配合物进行了NBO和NCI分析，以了解不同的相互作用。利用含量规原子轨道(GIAO)研究了配合物的1H核磁共振(NMR)。
{"title":"Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin","authors":"N. Hadjer, Abbaz Tahar, H. Brahim, Gouasmia Abdelkrim, V. Didier","doi":"10.22036/PCR.2021.288704.1920","DOIUrl":"https://doi.org/10.22036/PCR.2021.288704.1920","url":null,"abstract":"The present work aims to study the theoretical chemistry applied to organic systems such as host / guest inclusion complexes. In literature different molecular modeling computation methods have been used to study the complexation of the host β-cyclodextrin molecule, with the guest (S) -2-Isopropyl-1- (o-nitrophenyl) sulfonyl) aziridine molecule, as semi-empirical PM3 and DFT (Density Functional Theory) calculations in gas and aqueous phases. The present paper focus on complexation, interaction and deformation energies determination, besides geometries, electronic structure, and chemical reactivity in order to describe the changes that AZ during encapsulation in two phases and two orientations. The results obtained with the Long-range corrected hybrid functional (WB97X-D / Base 6-31G (d))clearly indicate that the formed complex is energetically preferred in both phases, and the inclusion complex in the orientation A is more favorable than in the orientation B and shows good compatibility with the experimental results. NBO and NCI analysis were performed on the β - CD / AZ complex to understand the different interactions. The 1H nuclear magnetic resonance (NMR) of the complex was studied using the Gauge-Including Atomic Orbital (GIAO).","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"27 1","pages":"69-87"},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68049791","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 : 2022-01-01DOI: 10.22036/PCR.2021.292510.1930
M. Sameti, H. Khani
In the present study, the capability of B12P12 nanocage to detect and deliver prothionamide (PA) drug in the presence of static electric field (SEF=0.005 to SEF=0.075 a.u.) and Be+2, Mg+2 ,and Ca+2 ions encapsulated inside B12P12 nanocage are investigated at cam-B3LYP/ 6-31G (d, p) level of theory by using Gaussian 09 package. The electrical, quantum, thermodynamic parameters, QTAIM (The quantum theory of atoms in molecules), UV-visible, IR spectra, and RDG (Reduced density gradient) of all considered systems are calculated. The AIM, RDG, LOL (Localized orbital locator) and ELF (Electron localization function) results show that the type of bonding between the drug and the nanocage is a sigma bond and electrostatic. The Be+2 ion has the greatest effect on the electrical behavior of nanocage and increases the conductivity, activity, and electron affinity of nanocage, which is very important in the interaction of nanocage with drugs. The Eads, ΔG and ΔH values of PA drug adsorption on the surface of Be+2@B12P12 nanocage are more than other models. The calculation results show that the static electric field does not play a significant role in the conductivity properties of nanocage and the preparation of a suitable drug sensor.
{"title":"The Effects of the Ionic Field Strength of Be2+, Mg2+, and Ca2+ and a Static Electric Field (SEF) on the Interaction Between Prothionamide and B12P12 Nanocage: A DFT and TD-DFT Study","authors":"M. Sameti, H. Khani","doi":"10.22036/PCR.2021.292510.1930","DOIUrl":"https://doi.org/10.22036/PCR.2021.292510.1930","url":null,"abstract":"In the present study, the capability of B12P12 nanocage to detect and deliver prothionamide (PA) drug in the presence of static electric field (SEF=0.005 to SEF=0.075 a.u.) and Be+2, Mg+2 ,and Ca+2 ions encapsulated inside B12P12 nanocage are investigated at cam-B3LYP/ 6-31G (d, p) level of theory by using Gaussian 09 package. The electrical, quantum, thermodynamic parameters, QTAIM (The quantum theory of atoms in molecules), UV-visible, IR spectra, and RDG (Reduced density gradient) of all considered systems are calculated. The AIM, RDG, LOL (Localized orbital locator) and ELF (Electron localization function) results show that the type of bonding between the drug and the nanocage is a sigma bond and electrostatic. The Be+2 ion has the greatest effect on the electrical behavior of nanocage and increases the conductivity, activity, and electron affinity of nanocage, which is very important in the interaction of nanocage with drugs. The Eads, ΔG and ΔH values of PA drug adsorption on the surface of Be+2@B12P12 nanocage are more than other models. The calculation results show that the static electric field does not play a significant role in the conductivity properties of nanocage and the preparation of a suitable drug sensor.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"10 1","pages":"89-104"},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68050603","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 : 2022-01-01DOI: 10.22036/PCR.2021.291384.1928
Arash Pakravesh, H. Zarei
The hard-sphere system is the reference fluid for most versions of the statistical associating fluid theory (SAFT) equation of state (EoS). In the SAFT-type equations of state, the hard-sphere equation directly affects the reference term and through the radial distribution function, indirectly affects the chain and association terms. Although there are various EoSs for describing the thermodynamic behavior of the hard-sphere fluid, the Carnahan-Starling EoS has traditionally been used to express the hard-sphere contribution in SAFT-type models. In this work, we integrated eight hard-sphere EoS in the simplified SAFT EoS and parameterized the resulting EoS with pressure-density-temperature data. Then, using modified versions of the simplified SAFT (SSAFT), we calculated the thermodynamic properties including pressure, density, temperature, saturated vapor-pressure, isochoric heat capacity, isobaric heat capacity, and speed of sound, for ethane, butane, hexane, and hexatriacontane, and compared the results. In general, the results of calculations show that although the modified Carnahan-Starling, Kolafa, and Carnahan-Starling EoSs have had the best results, considering the simplicity and straightforwardness of the Carnahan-Starling EoS, this EoS is a reasonable choice for developing SAFT-type equations of state.
{"title":"On the Effect of the Hard-sphere Term on the Statistical Associating Fluid Theory Equation of State","authors":"Arash Pakravesh, H. Zarei","doi":"10.22036/PCR.2021.291384.1928","DOIUrl":"https://doi.org/10.22036/PCR.2021.291384.1928","url":null,"abstract":"The hard-sphere system is the reference fluid for most versions of the statistical associating fluid theory (SAFT) equation of state (EoS). In the SAFT-type equations of state, the hard-sphere equation directly affects the reference term and through the radial distribution function, indirectly affects the chain and association terms. Although there are various EoSs for describing the thermodynamic behavior of the hard-sphere fluid, the Carnahan-Starling EoS has traditionally been used to express the hard-sphere contribution in SAFT-type models. In this work, we integrated eight hard-sphere EoS in the simplified SAFT EoS and parameterized the resulting EoS with pressure-density-temperature data. Then, using modified versions of the simplified SAFT (SSAFT), we calculated the thermodynamic properties including pressure, density, temperature, saturated vapor-pressure, isochoric heat capacity, isobaric heat capacity, and speed of sound, for ethane, butane, hexane, and hexatriacontane, and compared the results. In general, the results of calculations show that although the modified Carnahan-Starling, Kolafa, and Carnahan-Starling EoSs have had the best results, considering the simplicity and straightforwardness of the Carnahan-Starling EoS, this EoS is a reasonable choice for developing SAFT-type equations of state.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"10 1","pages":"45-56"},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68051034","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 : 2021-12-01DOI: 10.22036/PCR.2021.279882.1904
Elham Sadat Fatemi, M. Solimannejad
In the present research, the interaction of 3,4-methylenedioxy-N methylamphetamine (MDMA) drug with the pristine, Si, and Al-doped B12N12 nanocage, is investigated systematically using the density functional theory (DFT) method at B97D/6-31G(d) computational level. The obtained results show that MDMA drugs can be detected after interaction with pristine B12N12. Improvement in sensing properties of the desired nanocage is achieved after doping B atom of nanocage with Al or Si atoms. The uptake of the MDMA drugs prompts a substantial change in the energy gap (Eg) of the desired frameworks. The Si-B12N11 nanocage is a more proper sensor than the pristine and Al-doped B12N12 nanocage, considering significant changes in electronic properties and appropriate recovery time. The NBO analyses reveal that charge transfer occurs from the MDMA drug to the studied nanocages.
{"title":"The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study","authors":"Elham Sadat Fatemi, M. Solimannejad","doi":"10.22036/PCR.2021.279882.1904","DOIUrl":"https://doi.org/10.22036/PCR.2021.279882.1904","url":null,"abstract":"In the present research, the interaction of 3,4-methylenedioxy-N methylamphetamine (MDMA) drug with the pristine, Si, and Al-doped B12N12 nanocage, is investigated systematically using the density functional theory (DFT) method at B97D/6-31G(d) computational level. The obtained results show that MDMA drugs can be detected after interaction with pristine B12N12. Improvement in sensing properties of the desired nanocage is achieved after doping B atom of nanocage with Al or Si atoms. The uptake of the MDMA drugs prompts a substantial change in the energy gap (Eg) of the desired frameworks. The Si-B12N11 nanocage is a more proper sensor than the pristine and Al-doped B12N12 nanocage, considering significant changes in electronic properties and appropriate recovery time. The NBO analyses reveal that charge transfer occurs from the MDMA drug to the studied nanocages.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"16 9","pages":"623-636"},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41298625","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 : 2021-12-01DOI: 10.22036/PCR.2021.282956.1911
Umme Hanee, M. Rahman, M. Matin
Due to biodegradability and lower side-effects many sugar esters (SEs) have profound interest, and application in medicinal chemistry. In this respect, methyl 6-O-pentanoyl-α-D-galactopyranoside, obtained from methyl α-D-galactopyranoside (MDG) using direct site selective unimolar pentanoylation, was converted into four 2,3,4-tri-O-acyl esters reasonably in high yields. All the compounds were characterized well by spectroscopic techniques. Prediction of activity spectra for substances (PASS) indicated that these MDG esters have many potential biological activities especially the alkyl ester compounds had better antimicrobial potentiality than the sulphonyl ester compounds. Accordingly their ADMET predication indicated that most of the SEs has drug related good safety parameters. In this relation thermodynamic properties of the galactopyranosides are also investigated and reported herein.
{"title":"Synthesis, PASS, In Silico ADMET and Thermodynamic Studies of Some Galactopyranoside Esters","authors":"Umme Hanee, M. Rahman, M. Matin","doi":"10.22036/PCR.2021.282956.1911","DOIUrl":"https://doi.org/10.22036/PCR.2021.282956.1911","url":null,"abstract":"Due to biodegradability and lower side-effects many sugar esters (SEs) have profound interest, and application in medicinal chemistry. In this respect, methyl 6-O-pentanoyl-α-D-galactopyranoside, obtained from methyl α-D-galactopyranoside (MDG) using direct site selective unimolar pentanoylation, was converted into four 2,3,4-tri-O-acyl esters reasonably in high yields. All the compounds were characterized well by spectroscopic techniques. Prediction of activity spectra for substances (PASS) indicated that these MDG esters have many potential biological activities especially the alkyl ester compounds had better antimicrobial potentiality than the sulphonyl ester compounds. Accordingly their ADMET predication indicated that most of the SEs has drug related good safety parameters. In this relation thermodynamic properties of the galactopyranosides are also investigated and reported herein.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"591-603"},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42610931","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 : 2021-12-01DOI: 10.22036/PCR.2021.274620.1890
O. Bacha, O. Baka, A. Hasseine, M. Korichi, D. Selloum, A. Henni
This paper describes our interest on the ethanol separation and the enhancement of the obtained interaction parameters. The binodal curves and tie-lines data for the ternary systems (Water +Ethanol + 1-Octanol), (Water + Ethanol +4-Methyl-2-pentanone) and (Water + Ethanol + Ethyl Acetate) at 293.15K were investigated. These ternary systems follow a type-1 Liquid-Liquid equilibrium diagram. Furthermore, the extraction capabilities of these solvents in this study were tested using the separation factor (S) which was found greater than 1 in all ternary systems (S varying between 3.52 and 18.37). Besides, the values of the distribution coefficient (D) of ethanol were also not constant over the entire composition of the two-phase region (D values varied between 0.777 and 0.928), which confirms the extraction of ethanol. The ternary system (Water + Ethanol + Ethyl Acetate) was found to be the best option in terms of the distribution coefficient and separation factor. Othmer-Tobias and Hand plots have properly tested the reliability of the experimental tie-line data. In addition, non-random two-liquid model was used to correlate the experimental data, the model parameters were obtained using genetic algorithm, and there was a strong agreement between the experimental and calculated tie-lines with RMSD values below 1.72%.
{"title":"A Comparative Study on Water and Ethanol Separation Mixture by Different Solvents: New Experimental and Correlation Data","authors":"O. Bacha, O. Baka, A. Hasseine, M. Korichi, D. Selloum, A. Henni","doi":"10.22036/PCR.2021.274620.1890","DOIUrl":"https://doi.org/10.22036/PCR.2021.274620.1890","url":null,"abstract":"This paper describes our interest on the ethanol separation and the enhancement of the obtained interaction parameters. The binodal curves and tie-lines data for the ternary systems (Water +Ethanol + 1-Octanol), (Water + Ethanol +4-Methyl-2-pentanone) and (Water + Ethanol + Ethyl Acetate) at 293.15K were investigated. These ternary systems follow a type-1 Liquid-Liquid equilibrium diagram. Furthermore, the extraction capabilities of these solvents in this study were tested using the separation factor (S) which was found greater than 1 in all ternary systems (S varying between 3.52 and 18.37). Besides, the values of the distribution coefficient (D) of ethanol were also not constant over the entire composition of the two-phase region (D values varied between 0.777 and 0.928), which confirms the extraction of ethanol. The ternary system (Water + Ethanol + Ethyl Acetate) was found to be the best option in terms of the distribution coefficient and separation factor. Othmer-Tobias and Hand plots have properly tested the reliability of the experimental tie-line data. In addition, non-random two-liquid model was used to correlate the experimental data, the model parameters were obtained using genetic algorithm, and there was a strong agreement between the experimental and calculated tie-lines with RMSD values below 1.72%.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"689-700"},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68049425","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 : 2021-12-01DOI: 10.22036/PCR.2021.284457.1915
M. Sadeghi, S. M. Hosseini, T. Zarei
The surface tensions of pure refrigerants were predicted using a density gradient theory (DGT) coupled with a perturbed hard-sphere equation of state (EoS) approach. The EoS is taken from the Carnahan –Starling hard-sphere equation with the perturbation term of Dohm-Prausnitz (CS-DP EoS), in which the relevant parameters to the molecular size and energies are universal functions of temperature in describing the equilibrium bulk properties. Then DGT+CS-DP EoS model has been employed for predicting the surface tension of 26 pure refrigerants taken from a Chemistry Webbook provided by NIST. Our calculations on the surface tension data from the DGT+CS-DP model led to an average absolute deviation of 4.84%. Then, the degree of accuracy of DGT+CS-DP model has also been compared with other DGT-based model.
{"title":"Predicting the Surface Tension of Refrigerants from Density Gradient Theory and Perturbed Hard-sphere Equation of State","authors":"M. Sadeghi, S. M. Hosseini, T. Zarei","doi":"10.22036/PCR.2021.284457.1915","DOIUrl":"https://doi.org/10.22036/PCR.2021.284457.1915","url":null,"abstract":"The surface tensions of pure refrigerants were predicted using a density gradient theory (DGT) coupled with a perturbed hard-sphere equation of state (EoS) approach. The EoS is taken from the Carnahan –Starling hard-sphere equation with the perturbation term of Dohm-Prausnitz (CS-DP EoS), in which the relevant parameters to the molecular size and energies are universal functions of temperature in describing the equilibrium bulk properties. Then DGT+CS-DP EoS model has been employed for predicting the surface tension of 26 pure refrigerants taken from a Chemistry Webbook provided by NIST. Our calculations on the surface tension data from the DGT+CS-DP model led to an average absolute deviation of 4.84%. Then, the degree of accuracy of DGT+CS-DP model has also been compared with other DGT-based model.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"661-671"},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41774945","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 : 2021-12-01DOI: 10.22036/PCR.2021.274568.1889
Soheila Sharafinia, A. Farrokhnia, E. Ghasemian
This research is a comparative study of the surface chemistry and adsorptive characteristics of titanium dioxide nanoparticles on activated carbon (Ac/TiO2) and chitosan loaded on activated carbon (Ac/TiO2/Ch). For the first time, using three-fold composite of activated carbon prepared from Persian mesquite seeds, chitosan, and nanoparticles of titanium dioxide as an effective adsorbent for removing safranin o. X-ray Diffraction (XRD), scanning electron microscope (SEM), BET analysis, and thermogravimetric analysis (TGA) have been used to determine and confirm physicochemical variation during preparing and modifying activated carbon on both adsorbents. The results of XRD, SEM, and TGA are shown essential changes happened in porosity of the surface after the modification process. The Ac/TiO2 and Ac/TiO2/Ch adsorbents have been used to /remove safranin o as a cationic azo dye from an aqueous solution. The experimental data at different conditions were correlated by some famous kinetic and isotherm models. Extrapolated data displayed dye adsorption on the Ac/TiO2, and Ac/TiO2/Ch follows the pseudo-second-order kinetic model. High efficiency and sufficient adsorption capacity in safranin o removal suggested that Ac/TiO2/Ch could be successfully used as a good candidate in water filtration.
{"title":"Comparative Study of Adsorption of Safranin o by TiO2/Activated Carbon and Chitosan/TiO2/Activated Carbon Adsorbents","authors":"Soheila Sharafinia, A. Farrokhnia, E. Ghasemian","doi":"10.22036/PCR.2021.274568.1889","DOIUrl":"https://doi.org/10.22036/PCR.2021.274568.1889","url":null,"abstract":"This research is a comparative study of the surface chemistry and adsorptive characteristics of titanium dioxide nanoparticles on activated carbon (Ac/TiO2) and chitosan loaded on activated carbon (Ac/TiO2/Ch). For the first time, using three-fold composite of activated carbon prepared from Persian mesquite seeds, chitosan, and nanoparticles of titanium dioxide as an effective adsorbent for removing safranin o. X-ray Diffraction (XRD), scanning electron microscope (SEM), BET analysis, and thermogravimetric analysis (TGA) have been used to determine and confirm physicochemical variation during preparing and modifying activated carbon on both adsorbents. The results of XRD, SEM, and TGA are shown essential changes happened in porosity of the surface after the modification process. The Ac/TiO2 and Ac/TiO2/Ch adsorbents have been used to /remove safranin o as a cationic azo dye from an aqueous solution. The experimental data at different conditions were correlated by some famous kinetic and isotherm models. Extrapolated data displayed dye adsorption on the Ac/TiO2, and Ac/TiO2/Ch follows the pseudo-second-order kinetic model. High efficiency and sufficient adsorption capacity in safranin o removal suggested that Ac/TiO2/Ch could be successfully used as a good candidate in water filtration.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"605-621"},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42505883","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 : 2021-12-01DOI: 10.22036/PCR.2021.281733.1907
Abolhasan Ameri, N. Setoodeh
Fick diffusion coefficients are calculated by means of molecular simulation for liquid mixtures containing acetone, methanol and chloroform at 1 atm and 298 K for different compositions. For this means, Maxwell-Stefan (MS) diffusion coefficients were calculated using physical properties of the components and thermodynamic factors, Γ, using three different models of Wilson, NRTL and UNIQUAC. Because of the lack of experimental data for Fick diffusivities for ternary system, the validity of the model was tested by comparing Fick diffusivities obtained for binary subsystems with experimental data for acetone- chloroform system. The results were in good agreement. So the Fick coefficients, Maxwell-Stefan diffusion coefficient and the thermodynamic factors were predicted for the ternary mixture as well as its binary subsystems by molecular simulation in a consistent manner. The presented ternary diffusion data should facilitate the development of aggregated predictive models for diffusion coefficients of polar and hydrogen-bonding systems and allows for an efficient and consistent prediction of multicomponent Fick diffusion coefficients from molecular models.
{"title":"Fick and Maxwell-Stefan Diffusion Coefficients in the Ternary Liquid Mixture of Acetone-Methanol-Chloroform","authors":"Abolhasan Ameri, N. Setoodeh","doi":"10.22036/PCR.2021.281733.1907","DOIUrl":"https://doi.org/10.22036/PCR.2021.281733.1907","url":null,"abstract":"Fick diffusion coefficients are calculated by means of molecular simulation for liquid mixtures containing acetone, methanol and chloroform at 1 atm and 298 K for different compositions. For this means, Maxwell-Stefan (MS) diffusion coefficients were calculated using physical properties of the components and thermodynamic factors, Γ, using three different models of Wilson, NRTL and UNIQUAC. Because of the lack of experimental data for Fick diffusivities for ternary system, the validity of the model was tested by comparing Fick diffusivities obtained for binary subsystems with experimental data for acetone- chloroform system. The results were in good agreement. So the Fick coefficients, Maxwell-Stefan diffusion coefficient and the thermodynamic factors were predicted for the ternary mixture as well as its binary subsystems by molecular simulation in a consistent manner. The presented ternary diffusion data should facilitate the development of aggregated predictive models for diffusion coefficients of polar and hydrogen-bonding systems and allows for an efficient and consistent prediction of multicomponent Fick diffusion coefficients from molecular models.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"651-659"},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48208192","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 : 2021-12-01DOI: 10.22036/PCR.2021.276639.1898
Neda Jamali, N. Ramezani, M. Mousazadeh
Two V/W-HMS (hexagonal mesoporous silica) nanostructures were synthesized with various vanadium and tungsten loadings. And their catalytic activities were investigated in oxidative desulphurization of dibenzothiophene (DBT) in model diesel fuel. The catalysts were characterized using X-ray powder diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) spectroscopy, and N_2 physical adsorption-desorption (BET/BJH) techniques. The best V/W-HMS catalyst exhibited high catalytic activity, capable of converting more than 95% of DBT in the model diesel fuel under the optimum reaction condition (0.05 gr 1:4 of catalyst, T=60°C, t=2h). After doping of vanadium with tungsten, it was found that bandgap of the catalyst was reduced and its catalytic performance was improved effectively. The catalytic activity remained unchanged even after 6 recycling processes. The reaction kinetics, mechanism, and bandgap energy of the catalysts were also investigated.
以不同的钒和钨负载量合成了两种V/W-HMS（六方介孔二氧化硅）纳米结构。并考察了它们对模型柴油中二苯并噻吩（DBT）氧化脱硫的催化活性。利用X射线粉末衍射（XRD）、扫描电子显微镜（SEM）、傅立叶变换红外光谱（FT-IR）和N2物理吸附-解吸（BET/BJH）技术对催化剂进行了表征。最佳的V/W-HMS催化剂表现出较高的催化活性，在最佳反应条件下（0.05 gr 1:4催化剂，T=60°C，T=2h），能够转化模型柴油中95%以上的DBT。用钨掺杂钒后，发现催化剂的带隙减小，有效地提高了催化剂的催化性能。即使经过6次循环处理，催化活性仍保持不变。研究了催化剂的反应动力学、反应机理和带隙能。
{"title":"Modified Mesoporous HMS Supported V/W for Oxidative Desulfurization of Dibenzothiophene","authors":"Neda Jamali, N. Ramezani, M. Mousazadeh","doi":"10.22036/PCR.2021.276639.1898","DOIUrl":"https://doi.org/10.22036/PCR.2021.276639.1898","url":null,"abstract":"Two V/W-HMS (hexagonal mesoporous silica) nanostructures were synthesized with various vanadium and tungsten loadings. And their catalytic activities were investigated in oxidative desulphurization of dibenzothiophene (DBT) in model diesel fuel. The catalysts were characterized using X-ray powder diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) spectroscopy, and N_2 physical adsorption-desorption (BET/BJH) techniques. The best V/W-HMS catalyst exhibited high catalytic activity, capable of converting more than 95% of DBT in the model diesel fuel under the optimum reaction condition (0.05 gr 1:4 of catalyst, T=60°C, t=2h). After doping of vanadium with tungsten, it was found that bandgap of the catalyst was reduced and its catalytic performance was improved effectively. The catalytic activity remained unchanged even after 6 recycling processes. The reaction kinetics, mechanism, and bandgap energy of the catalysts were also investigated.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"637-649"},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41334555","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：