Physical Chemistry Research最新文献_第2页

Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin (s)-2-异丙基-1-(邻硝基苯基)磺酰基)叠氮吡啶与β-环糊精包合物的理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.288704.1920

N. Hadjer, Abbaz Tahar, H. Brahim, Gouasmia Abdelkrim, V. Didier

{"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}

引用次数: 1

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 Be2+、Mg2+、Ca2+离子场强和静电场对Prothionamide与B12P12纳米笼相互作用的影响:DFT和TD-DFT研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.292510.1930

M. Sameti, H. Khani

{"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}

引用次数: 0

On the Effect of the Hard-sphere Term on the Statistical Associating Fluid Theory Equation of State 硬球项对统计关联流体理论状态方程的影响

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.291384.1928

Arash Pakravesh, H. Zarei

{"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}

引用次数: 0

The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study 掺杂锗、硅和铝的B12N12纳米笼对迷魂药的电子响应：DFT研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.279882.1904

Elham Sadat Fatemi, M. Solimannejad

引用次数: 2

Synthesis, PASS, In Silico ADMET and Thermodynamic Studies of Some Galactopyranoside Esters 一些吡喃半乳糖苷酯的合成、PASS、In Silico-ADMET和热力学研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.282956.1911

Umme Hanee, M. Rahman, M. Matin

引用次数: 7

A Comparative Study on Water and Ethanol Separation Mixture by Different Solvents: New Experimental and Correlation Data 不同溶剂对水乙醇混合物分离的比较研究:新的实验和相关数据

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.274620.1890

O. Bacha, O. Baka, A. Hasseine, M. Korichi, D. Selloum, A. Henni

{"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}

引用次数: 0

Predicting the Surface Tension of Refrigerants from Density Gradient Theory and Perturbed Hard-sphere Equation of State 用密度梯度理论和微扰硬球状态方程预测制冷剂表面张力

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.284457.1915

M. Sadeghi, S. M. Hosseini, T. Zarei

引用次数: 0

Comparative Study of Adsorption of Safranin o by TiO2/Activated Carbon and Chitosan/TiO2/Activated Carbon Adsorbents TiO2/活性炭与壳聚糖/TiO2/活性炭吸附红花素o的比较研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.274568.1889

Soheila Sharafinia, A. Farrokhnia, E. Ghasemian

{"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}

引用次数: 7

Fick and Maxwell-Stefan Diffusion Coefficients in the Ternary Liquid Mixture of Acetone-Methanol-Chloroform 丙酮-甲醇-氯仿三元液体混合物中的Fick和Maxwell-Stefan扩散系数

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.281733.1907

Abolhasan Ameri, N. Setoodeh

{"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}

引用次数: 0

Modified Mesoporous HMS Supported V/W for Oxidative Desulfurization of Dibenzothiophene 改性介孔HMS负载V/W氧化脱硫二苯并噻吩

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.276639.1898

Neda Jamali, N. Ramezani, M. Mousazadeh

引用次数: 0