Physical Chemistry Research最新文献_第5页

Grafting Drugs to Functionalized Single-wall Carbon Nanotubes as a Potential Method for Drug Delivery 将药物接枝到功能化的单壁碳纳米管上作为一种潜在的药物递送方法

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.232018.1775

Maryam Heidarian, A. Khazaei, J. Saien

引用次数: 2

Interconversions among the E⇆Z-Carotene Isomers: Theoretical Study E - z -胡萝卜素异构体间的相互转化:理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.242676.1801

Mahdieh Darijani, M. Shahraki, S. Habibi‐Khorassani

引用次数: 2

Kinetic, Isotherm, and Thermodynamic Studies of Methylene Blue Adsorption over Metal-doped Zeolite Nano-adsorbent 金属掺杂沸石纳米吸附剂吸附亚甲基蓝的动力学、等温线和热力学研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.233844.1781

Hadi Niaei, Mohammad Rostamizadeh, Farid Maasumi, Jaber Darabi

引用次数: 4

Kinetics of Corn Oil Methanolysis Reaction over Na-Modified Mesoporous Gamma Alumina Catalyst na修饰介孔氧化铝催化剂上玉米油甲醇分解反应动力学研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-03-01 DOI: 10.22036/PCR.2020.243966.1812

A. Bello, A. Yacob

{"title":"Kinetics of Corn Oil Methanolysis Reaction over Na-Modified Mesoporous Gamma Alumina Catalyst","authors":"A. Bello, A. Yacob","doi":"10.22036/PCR.2020.243966.1812","DOIUrl":"https://doi.org/10.22036/PCR.2020.243966.1812","url":null,"abstract":"Understanding chemical kinetics is fundamental in substantiating the mechanisms of chemical processes, since each catalyst has its unique properties it is essential for kinetic study with introduction of a new catalyst. Mesoporous gamma alumina was doped with various amounts of NaOH, and applied in the methanolysis of corn oil to investigate its kinetic parameters. The catalysts characterization were perfomed through FTIR, N2-sorption, Basic Back Titration, and FESEM analyses. The number of basic sites increased with with amount of NaOH doping. The FESEM image demonstrates the incorporation of Na into the alumina. From the kinetics study, high k value of 0.01561 min-1 was obtained, which was connected to the presence of high level of unsaturated FFA in corn oil. The Ea and A values were 67.7 kJ mol-1 and 8.6 x 108 min-1, respectively. The Ea value indicated that the methanolysis of corn oil was chemically controlled. While higher value of A implied higher probability of successful collisions, justifying the high biodiesel yield. The positive enthalpy implies the methanolysis reaction is endothermic. While negative entropy value proposed an associative mechanism, implying a reversible reaction. Whereas positive Gibb’s free energy suggests non-spontaneous reaction, hence external energy is required for reaction to progress.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"9 1","pages":"137-149"},"PeriodicalIF":1.2,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42910770","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

Complexation of Modified Deferasirox with Iron Cation in Three-multiplicities: A Theoretical Study on the [SPION-APTMS-DFX-Fe] Nanostructure [SPION-APTMS-DFX-Fe]纳米结构的理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-01-01 DOI: 10.22036/PCR.2020.228364.1765

Seyed Mojtaba Mashmoul Moghadam, Amir SHokooh Saljooghi, M. Izadyar

{"title":"Complexation of Modified Deferasirox with Iron Cation in Three-multiplicities: A Theoretical Study on the [SPION-APTMS-DFX-Fe] Nanostructure","authors":"Seyed Mojtaba Mashmoul Moghadam, Amir SHokooh Saljooghi, M. Izadyar","doi":"10.22036/PCR.2020.228364.1765","DOIUrl":"https://doi.org/10.22036/PCR.2020.228364.1765","url":null,"abstract":"Iron is one of the most important elements in biological systems and related processes to the oxygen transfer. Although the inadequate level of iron leads to physical disability, a high level of iron also plays a role in several diseases, including heart disease, diabetes, and cancer. Iron chelators are species that facilitate iron removal. Experimental results have shown that iron chelators have strong antiplatelet properties against many cancers. In this study, for the first time, Deferasirox is conjugated to the superparamagnetic iron oxide nanoparticles (SPIONs) with the aid of APTMS linker, yielding iron-ligand complex (ligand= SPION-APTMS-DFX). The terminal methyl groups are considered as the substitutes for nanoparticles. Theoretical calculations were performed at M062X/6-311G(d,p) level to obtain the optimized structures of the iron complex in quintet, triplet, and singlet multiplicities. Natural bond orbital and quantum theory of atoms in molecules analyses were carried out to understand the nature of the complex bond character and electronic transitions in the complexes. The obtained results confirm a high affinity of Deferasirox to iron and show that the bond of metal ion and donor atoms of the ligand is covalent.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":"14 1","pages":"31-42"},"PeriodicalIF":1.2,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68048424","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

Removal of Antibiotic Sulfamethazine from Aqueous Media 水溶液中抗生素磺胺嘧啶的去除

IF 1.2

Physical Chemistry Research Pub Date : 2021-01-01 DOI: 10.22036/PCR.2020.249992.1839

I. Nadir, Y. Achour, A. Kassimi, M. E. Himri, M. R. Laamari, M. Haddad

引用次数: 3

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

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

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