Physical Chemistry Research最新文献_第7页

The Perlite-calcium Alginate-activated Carbon Composite as an Efficient Adsorbent for the Removal of Dyes from Aqueous Solutions 珍珠岩-海藻酸钙-活性炭复合材料对水中染料的高效吸附

IF 1.2

Physical Chemistry Research Pub Date : 2021-01-01 DOI: 10.22036/PCR.2020.232973.1779

M. Chegeni, S. Etemadpour, M. Fekri

引用次数: 4

Catalytic Behavior of Co/Al2O3 Nanocatalyst under External Magnetic Field 外磁场作用下Co/Al2O3纳米催化剂的催化行为

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.226018.1753

P. Nikparsa, Amirhosein Nikparsa, A. Mirzaei

引用次数: 0

Adsorption of Different Dyes from Aqueous Solutions Using Organo-clay Compposites 有机粘土复合载体对水溶液中不同染料的吸附

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.234691.1787

Zakarya Baouch, Benabadji Kamel Ismet, B. Bouras

{"title":"Adsorption of Different Dyes from Aqueous Solutions Using Organo-clay Compposites","authors":"Zakarya Baouch, Benabadji Kamel Ismet, B. Bouras","doi":"10.22036/PCR.2020.234691.1787","DOIUrl":"https://doi.org/10.22036/PCR.2020.234691.1787","url":null,"abstract":"The structural evolution of cost-effective organo-clays, i.e. bentonite modified with various loadings of hexadecyltrimethylammonium bromide, from 50 to 200% of the cationic exchange capacity, was investigated. The materials BAS were prepared and then characterized by XRD, FTIR, and ATG/DTG analysis. The increase in the basal spacing, from 1.13 to 1.78 nm, was a sufficient confirmation that the surfactant cations were intercalated within the interlayer spaces of bentonite (BA). Batch adsorption experiments were performed to evaluate the adsorption efficiencies of Methylene Blue, Bezathren Red, and Telon Blue dyes on the surfactant-modified bentonite from an aqueous solution. In addition, the kinetic data were found to follow the pseudo second-order model for the adsorption processes of all three dyes. Afterwards, the equilibrium data were analyzed using the Langmuir and Freundlich isotherm models, and the Langmuir isotherm model turned out to be the most suitable to describe the adsorption of these dyes. It is worth indicating that the calculated Langmuir maximum adsorption capacities increased from 74 to 166.67 mg/g for Methylene Blue, from zero to 111.1 mg/g for Bezathren Red, and from zero to 500 mg/g for Telon Blue. The adsorption process was found to be endothermic in nature, in all cases.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"767-787"},"PeriodicalIF":1.2,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41429170","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}

引用次数: 2

A DFT Study on Adsorption of Alanine on Pristine, Functionalized and Boron and/or Nitrogen Doped Functionalized C60 Fullerenes 原始的、功能化的、硼和/或氮掺杂的功能化C60富勒烯对丙氨酸吸附的DFT研究

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.227279.1759

H. D. Khavidaki, M. Soleymani

{"title":"A DFT Study on Adsorption of Alanine on Pristine, Functionalized and Boron and/or Nitrogen Doped Functionalized C60 Fullerenes","authors":"H. D. Khavidaki, M. Soleymani","doi":"10.22036/PCR.2020.227279.1759","DOIUrl":"https://doi.org/10.22036/PCR.2020.227279.1759","url":null,"abstract":"In this study, the adsorption of alanine on pristine, functionalized, and boron and/or nitrogen doped functionalized C60 fullerenes was studied by theoretical methods. For this purpose, the structures of alanine, C60 fullerenes derivatives and complexes (C60-alanine) were optimized by using M062X/6-31G* level of theory. Then, it was calculated the adsorption energies, global DFT reactivity indices, the atomic charges and the global electron density transfer (GEDT). The results showed that the maximum adsorption energy occurs for the adsorption of alanine on C60H-OH derivative in both gaseous and aqueous phases. In addition, the doping three nitrogen/boron atoms with the functionalized carbon atom in C60H-OH increases the adsorption energy significantly. The results were confirmed by global DFT reactivity indices such as chemical potential and electrophilicity indices. In addition, analysis of the GEDT values showed that the charge transfer occurs from alanine toward C60H-OH fullerene in both phases upon adsorption. AIM results indicated that the interaction between alanine and C60H-OH in both gaseous and aqueous phases is non-covalent and hydrogen interaction.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"657-669"},"PeriodicalIF":1.2,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47399192","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}

引用次数: 1

A Reactive Molecular Dynamics Simulation of the Flame Synthesis of Silica Nanoparticles 火焰合成二氧化硅纳米粒子的反应分子动力学模拟

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.224867.1748

M. Izadi, H. Sabzyan

{"title":"A Reactive Molecular Dynamics Simulation of the Flame Synthesis of Silica Nanoparticles","authors":"M. Izadi, H. Sabzyan","doi":"10.22036/PCR.2020.224867.1748","DOIUrl":"https://doi.org/10.22036/PCR.2020.224867.1748","url":null,"abstract":"Reactive molecular dynamics simulations (RMDS) with the ReaxFF force field are used to study nucleation and growth of silica nanoparticles during flame synthesis from tetramethoxysilane (TMOS). Two reactive systems (A & B) are considered and formation and/or consumption of various reactants, intermediates and products are followed. In the RMDSs of system A (TMOS, O2, SiO2, and Ar), the temperature-dependence of the formation of initial SimOn seeds show that formation of transient SiO3C3H9 intermediate is an important stage in the conversion of TMOS to the initial SimOn seeds, which then aggregate to produce silica nanoparticles. Increasing temperature speeds up this conversion. Results of the RMDSs on system B (TMOS, O2, Ar, and {SimOn}; the SimOn seeds play the role of initial silica nanoparticles) show that at 2100 K, weak EFs (~1 V/A) narrows the size distribution of the silica nanoparticles compared to that in the absence of EF while by application of stronger EFs (4-8 V/A), the initial SimOn nanoparticles split into smaller species. In the absence of EF, increasing temperature from 1500 K to 3000 K increases sizes of the nanoparticles. The radial distribution functions, coordination numbers, and atomic compositions are used to characterize nanoparticles and evolution of the reaction.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"629-644"},"PeriodicalIF":1.2,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42336112","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}

引用次数: 0

Ejection Time of a Semi-Flexible Polymer from Strong Confinement inside a Nano-slit 半柔性聚合物在纳米狭缝内强约束下的弹射时间

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.217674.1724

Fatemeh Hafizi, S. Hoseinpoor, Narges Nikoofard

{"title":"Ejection Time of a Semi-Flexible Polymer from Strong Confinement inside a Nano-slit","authors":"Fatemeh Hafizi, S. Hoseinpoor, Narges Nikoofard","doi":"10.22036/PCR.2020.217674.1724","DOIUrl":"https://doi.org/10.22036/PCR.2020.217674.1724","url":null,"abstract":"Advances in nano-fabrication techniques have enabled confinement of polymers at nano-scale cavities. This has raised a higher demand for development of theories for polymers in severe confinements. In this manuscript, the escape of a polymer confined in a nano-slit through a nano-pore in the strong confinement regime is investigated, theoretically and by using Langevin Dynamics (LD) simulations. The strong confinement occurs when the height of the nano-slit becomes smaller than the persistence length of the polymer. Persistence length is a measure of the polymer stiffness. The radius of gyrations R_g, the confinement force on the polymer f, and the ejection time of the polymer τ are obtained in different values of the polymer length L, the height of the nano-slit D, and the persistence length of the polymer P. The simulation results are well described with the scaling relations R_g/L^0.75 ~(P/D)^0.25 and f/L~(PD^5 )^(-0.4) and τ/L^2 ~(PD^2 )^0.42, respectively. The simulation results are in rather good agreement with the theory. It seems that the relative difference between theory and simulations is due to being close to the transition region between weak and strong confinement regimes.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"755-765"},"PeriodicalIF":1.2,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44970872","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}

引用次数: 0

Spectroscopic and DFT Investigations on Some New Aryl (trichloroacetyl)carbamate Derivatives 一些新的芳基(三氯乙酰基)氨基甲酸酯衍生物的光谱和DFT研究

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.218601.1729

N. Shajari, H. Yahyaei

引用次数: 2

Estimating the Acoustical Parameters and Molecular Interactions of n-Butylammonium perchlorate in Mixed Organic Solvents in the Temperature Range 298-328 K 298-328K温度范围内高氯酸正丁基铵在混合有机溶剂中的声学参数和分子相互作用的估算

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.229730.1772

Vivek Pathania, Shrutila Sharma, S. K. Vermani, B. K. Vermani, Navya Grover

{"title":"Estimating the Acoustical Parameters and Molecular Interactions of n-Butylammonium perchlorate in Mixed Organic Solvents in the Temperature Range 298-328 K","authors":"Vivek Pathania, Shrutila Sharma, S. K. Vermani, B. K. Vermani, Navya Grover","doi":"10.22036/PCR.2020.229730.1772","DOIUrl":"https://doi.org/10.22036/PCR.2020.229730.1772","url":null,"abstract":"A study of the interactions in non-aqueous system containing n-Butylammonium perchlorate is presented. The densities and ultrasonic velocities of n-Butylammonium perchlorate in binary mixtures of Acetonitrile and Dimethylsulfoxide at the temperature range from 298 to 328K under atmospheric pressure were measured. The binary mixtures contain 20, 40, 60 and 80 mol% of Dimethylsulfoxide and the concentration range taken is from 0.03-0.28 mol kg-1. Anton Paar density and sound velocity meter was used for measurement of densities and ultrasonic velocities. The experimental data have been employed to calculate various acoustical parameters like isentropic compressibility (βs), intermolecular free length (Lf), relaxation strength (r), specific acoustic impedance (Z), relative association (RA), Wada’s constant (W), Rao’s constant (R), Vander walls constant (b), molar volume (Vm) and free volume (Vf). The results of the derived acoustical parameters have been discussed as a function of salt concentration, solvent composition and temperature. Overall results shows appreciable solute-solvent interactions in Dimethylsulphoxide rich region of the binary mixtures studied and the extent of these interactions have been found to be decreasing with rise in temperature.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"737-753"},"PeriodicalIF":1.2,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44714153","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}

引用次数: 1

Optimization and Modeling of Complete Removal of N-Compounds from Oil Cut Using Response Surface Methodology (RSM) by CuAlO2/ZSM-12&35 as a New Photocatalyst 新型光催化剂CuAlO2/ZSM-12&35完全去除油馏分中氮化合物的响应面优化建模

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.226264.1754

M. Rahmati, R. Fazaeli, M. G. Saravani, R. Ghiasi

{"title":"Optimization and Modeling of Complete Removal of N-Compounds from Oil Cut Using Response Surface Methodology (RSM) by CuAlO2/ZSM-12&35 as a New Photocatalyst","authors":"M. Rahmati, R. Fazaeli, M. G. Saravani, R. Ghiasi","doi":"10.22036/PCR.2020.226264.1754","DOIUrl":"https://doi.org/10.22036/PCR.2020.226264.1754","url":null,"abstract":"In this study, immobilized CuAlO2 onto the ZSM-12&35 composite was prepared and used as a photocatalyst to remove N-containing oil pollutants (Carbazole) through advanced oxidation. In this method, acetone is used as a reaction solvent that can be partially converted to fuel oxygenates compounds (Octane enhancers) through an aldol condensation reaction. Photocatalyst characterization was performed using X-Ray Diffraction (XRD), Fourier-Transform Infrared Spectroscopy (FTIR), Field Emission Scanning Electron Microscopy (FESEM), Energy-Dispersive X-ray Spectroscopy (EDS), Mapping, and BET/BJH (Brunauer-Emmett-Teller & Barrett-Joyner-Halenda) techniques. The effect of operating parameters (contaminant concentration, catalyst dosage, and pH of the solution) on the efficiency of carbazole removal (model oil) was investigated through the RSM methodology. The removal products are identified by Gas Chromatography (GC-MAS) technique. The results indicated complete elimination of carbazole under mild conditions as well as the in-situ formation of typical fuel oxygenates compounds through aldol condensation among solvent molecules. Accordingly, this new protocol can be utilized to refine fuel products accompanied by enhancing their octane numbers.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"585-608"},"PeriodicalIF":1.2,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42314953","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}

引用次数: 0

Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method 咪唑[4,5-f]-1,10-菲罗啉配体铼配合物的超快发光衰减:TDDFT方法

IF 1.2

Physical Chemistry Research Pub Date : 2020-12-01 DOI: 10.22036/PCR.2020.210913.1705

Zahra Yazdanpanahfard, M. Oftadeh, Sara Fahkraee

{"title":"Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method","authors":"Zahra Yazdanpanahfard, M. Oftadeh, Sara Fahkraee","doi":"10.22036/PCR.2020.210913.1705","DOIUrl":"https://doi.org/10.22036/PCR.2020.210913.1705","url":null,"abstract":"The interpretation of the ultrafast luminescence decay in [Re(Br(CO)3(N^N)] complexes as a new group of chromophoric imidazo[4,5-f]-1,10-phenanthroline ligands, including 1,2-dimethoxy benzene, tert-butyl benzene (L4) and 1,2,3-trimethoxy benzene, tert-butyl benzene (L6), was studied. Fac-[Re(Br(CO)3L4 and L6] with different aryl groups were calculated in singlet and triplet excited states. The calculations were performed in the gas phase and in the presence of chloroform as a solvent. The absorption and luminescence wavelengths, transition energy, and oscillator strength for singlet and triplet states were calculated for entitled complexes with L4 and L6 ligands. The UV-Vis spectrum and the singlet and triplet energy diagrams show a good agreement between our computational results and the experimental results, particularly in the case of a triplet state in chloroform. Spin-orbit coupling calculations show sufficient intensity and short wavelength in the UV-Vis absorption after SOC corrected absorption. The results of NBO calculations in the solvent show that rhenium acts as an acceptor by means of E(2), the second-order interaction energies between donor and acceptor orbitals, at the B3LYP/lanl2mb level of theory.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"8 1","pages":"609-627"},"PeriodicalIF":1.2,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42441691","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}

引用次数: 0