Physical Chemistry Research最新文献_第10页

New Generalization of Cohesion Factor Model for Polar Compounds: Peng-Robinson Equation of State 极性化合物内聚因子模型的新推广:Peng-Robinson状态方程

IF 1.2

Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.196847.1657

M. Joshipura, N. Shah, Sudir Dabke

{"title":"New Generalization of Cohesion Factor Model for Polar Compounds: Peng-Robinson Equation of State","authors":"M. Joshipura, N. Shah, Sudir Dabke","doi":"10.22036/PCR.2020.196847.1657","DOIUrl":"https://doi.org/10.22036/PCR.2020.196847.1657","url":null,"abstract":"Predicting physical properties is one of the major requirements in process engineering. Equations of state (EoS) are widely used for predicting physical properties. Among many EoS, cubic equations of state (cubic EoS) are being used because they are simple and applicable over a wide range of temperature and pressure. However, these cubic EoS fail to predict properties of a compound having polarity, association as well as hydrogen bonding. In the present study a new generalization for cohesion factor, to be used with Peng-Robinson (PR) EoS was proposed. In developing the model, compound-specific parameters for nearly 300 compounds were generated. These compound-specific parameters were correlated in terms of the reduced dipole moment and critical compressibility factor. Proposed models were compared with models available in the literature. Vapor pressure, heat of vaporization, saturated liquid density and second virial coefficient of the compounds were predicted. It was observed that the models with reduced dipole predicted various properties accurately for highly polar compounds without losing accuracy in predicting properties for non-polar compounds.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45490358","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

QSAR Study of Arylpyridone Oxime Based on the SVM and Elman Algorithms 基于SVM和Elman算法的芳基吡啶酮肟QSAR研究

IF 1.2

Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.205099.1686

Wan Zhong-Yu

引用次数: 1

Estimation of Viscosities and Their Deviations in Organic Liquid Mixtures at 303.15 K-A Comparative Study 303.15K下有机液体混合物粘度及其偏差的估算——一项比较研究

IF 1.2

Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.214856.1718

Timmeswara Sarma Nori, C. Srinivasu, Sk Baba Vali, P. S. Sastry

引用次数: 0

Response Surface Methodology (RSM) for Statistical Optimization of Cd2+ Removal Using Modified Zn2Al-layer Double Hydroxide by Quinoline Yellow 响应面法(RSM)用于喹啉黄改性zn2al层双氢氧化物去除Cd2+的统计优化

IF 1.2

Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.212523.1709

M. Janighorban, N. Sohrabi, N. Rasouli, M. Ghaedi

{"title":"Response Surface Methodology (RSM) for Statistical Optimization of Cd2+ Removal Using Modified Zn2Al-layer Double Hydroxide by Quinoline Yellow","authors":"M. Janighorban, N. Sohrabi, N. Rasouli, M. Ghaedi","doi":"10.22036/PCR.2020.212523.1709","DOIUrl":"https://doi.org/10.22036/PCR.2020.212523.1709","url":null,"abstract":"Modified Zn2Al-layered double hydroxide (LDH) intercalated with Quinoline Yellow (Q) (Zn2Al-LDH/Q) was prepared by a facile and simple method and then used to remove of Cd2+ ions from water. The chemical composition and morphology of Zn2Al-LDH/Q was investigated by X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET), Field emission Scanning electron microscopy (FE-SEM) and Energy-dispersive X-ray spectroscopy. Response surface methodology was employed to optimize the adsorption parameters of Cd2+ Such optimization was undertaken to ensure a high efficiency over the experimental ranges employed and to evaluate the interactive effects of the initial concentration of Cd2+, pH, adsorbent dosage, temperature and contact time in order to improve the conditions employed in the batch process. The analysis of variance (ANOVA) indicated that a second-order polynomial regression equation was the most appropriate polynomial for fitting the experimental data. The experimental confirmation tests showed a correlation between the predicted and experimental responses (R2). The optimum adsorption parameters were predicted as an initial Cd2+ concentration of 35 mg l-1, a pH value of 4.17, the adsorbent dosage of 0.03 g/L, a temperature of 32.5 °C and contact time of 51 min. Under optimum conditions, the highest adsorption efficiency and maximum adsorption capacity were 45% and 12.18 mg/g, respectively.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41880718","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

Silver Nanoparticle Trypsin Corona Formation and the Impacts on Enzymatic Potency 纳米银颗粒胰蛋白酶电晕形成及其对酶效的影响

IF 1.2

Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.213260.1713

Khorshid Darvishi-Ganji, Fateme Mirzajani, A. Aliahmadi, Alireza Fakhari-Zavareh, A. Ghassempour

{"title":"Silver Nanoparticle Trypsin Corona Formation and the Impacts on Enzymatic Potency","authors":"Khorshid Darvishi-Ganji, Fateme Mirzajani, A. Aliahmadi, Alireza Fakhari-Zavareh, A. Ghassempour","doi":"10.22036/PCR.2020.213260.1713","DOIUrl":"https://doi.org/10.22036/PCR.2020.213260.1713","url":null,"abstract":"Herein, the protein corona formation on the spherical metal nanoparticles was studied to investigate the possible effects of silver nanoparticles (AgNPs) on the protein activity and conformation. The digestion capability of trypsin was monitored on the human serum albumin (HSA) at standard enzymatic hydrolysis conditions in the absence and presence of different concentrations of AgNPs. So the ratio of enzyme:HSA, the duration and the temperature of nanoparticle treatment were evaluated. The activity of treated trypsin molecules, in the form of hard (HC) and soft corona (SC) were studied using sodium dodecyl sulfate poly acrylamide gel electrophoresis (SDS-PAGE), and nano liquid chromatography electrospray (ion trap) mass spectrometry (nano LC-ESI/MS, LC-ESI/MS). In addition the characteristics of silver nanoparticles and the formation of HSA corona on the nanoparticle surface were monitored using ultra-violet/visible spectroscopy (UV-Vis), Dynamic light scattering (DLS) and fluorescence spectrophotometry. The results demonstrated that not only the corona formation but also the AgNPs/Trypsin interaction, decreases the hydrolysis potency of trypsin. Furthermore, the encountering of the AgNPs/HSA could influence both nanoparticles and HSA molecule features. Accompanied with fluorescence study, that the HSA secondary structure. Also LC-ESI/MS data revealed the most affected HSA triptics have α-helix structure.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43618277","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

Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State 用SAFT状态方程估计BTEX、轻烃和酸性气体在三甘醇中的溶解度

IF 1.2

Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.208933.1699

Najmeh Tazang, Farzad Alavi, J. Javanmardi

{"title":"Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State","authors":"Najmeh Tazang, Farzad Alavi, J. Javanmardi","doi":"10.22036/PCR.2020.208933.1699","DOIUrl":"https://doi.org/10.22036/PCR.2020.208933.1699","url":null,"abstract":"An accurate prediction of the absorption and desorption of Benzene, Toluene, Ethylbenzene, and Xylenes (BTEX) is important for the estimation of BTEX emissions from glycol units in natural gas processing plants. This work presents an approach to accurately model the solubilities of BTEX in triethylene glycol (TEG). The absorption of gases studied in this work into TEG is physical in nature, and therefore is treated as physisorption in modeling. The Huang-Radosz version of Statistical Associating Fluid Theory (SAFT-HR) Equation of State (EoS) was utilized to estimate the solubilities of BTEX in TEG. A new set of SAFT parameters for TEG, as well as a new set of binary interaction parameters between TEG and other components were obtained by fitting experimental vapor pressure and liquid density of TEG and available experimental binary VLE data, respectively. Using these parameters, solubility of multicomponent gases in TEG are accurately predicted. To have an estimate of the relative accuracy of SAFT-HR EoS, the results from Perturbed–Chain SAFT (PC–SAFT) and Peng–Robinson (PR) EoS are also reported. The overall average of root–mean–square deviation (RMSD) for binary and ternary systems studied in this work, using SAFT-HR, PC–SAFT, and PR EoS obtained equal to 0.12, 0.20, and 1.56, respectively.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43234724","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

Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies 膳食鞘氨醇对环氧合酶-2和胸苷酸合成酶的抑制作用：DFT和分子对接研究的启示

IF 1.2

Physical Chemistry Research Pub Date : 2020-06-01 DOI: 10.22036/PCR.2020.214026.1717

M. Abdul-Hammed, B. Semire, Ebhohimen Ehizuelen Israel, A. Oyebamiji, T. Olowolafe

{"title":"Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies","authors":"M. Abdul-Hammed, B. Semire, Ebhohimen Ehizuelen Israel, A. Oyebamiji, T. Olowolafe","doi":"10.22036/PCR.2020.214026.1717","DOIUrl":"https://doi.org/10.22036/PCR.2020.214026.1717","url":null,"abstract":"Inhibition of cyclooxygenase-2 (COX-2) and thymidylate Synthase (TS) enzymes play prominent chemopreventive and chemotherapeutic roles in colorectal cancer studies. Basic computational investigation on the inhibition of these enzymes by sphingomyelin (SM) derivatives was carried out in silico using Density Functional Theory (DFT) and molecular docking studies. Interactions between SM with unsaturated fatty acids, COX-2 and TS were compared with that of 5-Fluorouracil (5-FU) and Celecoxib, the standard anti-colorectal cancer drugs. The results showed that SM with alpha-linoleic acid derivative possesses the highest HOMO (-4.70 eV) and lowest LUMO (0.09 eV) energies, which may enhance their interactions with their target receptors. All SM molecules, irrespective of the fatty acid nature have lower binding affinities, (ΔG = -5.5 to - 6.8 kcal/mol) against COX-2 than Celecoxib (-10.1 kcal/mol), indicating that the standard COX-2 inhibitor is much stronger than the natural SM. However, some of the natural SM are stronger inhibitors of thymidylate synthase than the standard drug, 5-FU, with SM having alpha-linoleic acid derivative (ΔG = - 6.2 kcal/mol) higher than 5-FU (ΔG = -5.28 kcal/mol), but lower than that of the active drug metabolite, 5-FdUMP (ΔG = - 7.4 kcal/mol). These ligand-protein interactions were all feasible and spontaneous.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43646869","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

Biosynthesis of Silver Nanoparticles Using Leaves of Acacia Melanoxylon and their Application as Dopamine and Hydrogen Peroxide Sensors 黑刺槐叶合成纳米银及其在多巴胺和过氧化氢传感器中的应用

IF 1.2

Physical Chemistry Research Pub Date : 2020-03-01 DOI: 10.22036/PCR.2019.205211.1688

Shashanka Rajendrachari, K. Be

{"title":"Biosynthesis of Silver Nanoparticles Using Leaves of Acacia Melanoxylon and their Application as Dopamine and Hydrogen Peroxide Sensors","authors":"Shashanka Rajendrachari, K. Be","doi":"10.22036/PCR.2019.205211.1688","DOIUrl":"https://doi.org/10.22036/PCR.2019.205211.1688","url":null,"abstract":"In this work, we described a cost-effective and environmentally friendly technique for green synthesis of colloidal silver nanoparticles from aqueous extract of fresh leaves of Acacia melanoxylon and its application as a dopamine and hydrogen peroxide sensor. The prepared silver nanoparticles were characterized by UV-Visible absorption spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM), zeta-potential analysis, thermogravimetric analysis (TGA), differential scanning calorimeter (DSC), etc. This method was found to be cost-effective, eco-friendly when compared to that of chemical and physical methods of nanoparticle synthesis. Silver nanoparticles modified carbon paste electrode (CPE) was fabricated for the detection of dopamine and hydrogen peroxide. The fabricated electrode showed an excellent sensitivity towards the oxidation of both dopamine (DA) and hydrogen peroxide (H2O2) in 0.1M phosphate buffer (PBS) solution at a pH 7. The effect of the scan rate, the concentration of the modifier and the analyte were studied by the cyclic voltammetric technique. The result exhibits good electrocatalytic activity, diffusion-controlled process and linear increase in peak current with different concentrations of dopamine and hydrogen peroxide.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46868539","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: 53

Effect of Medium on the Kinetics of Stereoselective Synthesis of a Highly Functionalized Cyclopropanesame 介质对高功能化环丙烷立体选择性合成动力学的影响

IF 1.2

Physical Chemistry Research Pub Date : 2020-03-01 DOI: 10.22036/PCR.2019.176786.1607

F. Mahmoudi, M. Shahraki, Sayeydmosatfa Habibi-khorassani

{"title":"Effect of Medium on the Kinetics of Stereoselective Synthesis of a Highly Functionalized Cyclopropanesame","authors":"F. Mahmoudi, M. Shahraki, Sayeydmosatfa Habibi-khorassani","doi":"10.22036/PCR.2019.176786.1607","DOIUrl":"https://doi.org/10.22036/PCR.2019.176786.1607","url":null,"abstract":"The effect of different media on the kinetics and mechanism of formation of diethyl (1S, 2S)-3, 3-dibenzoylcyclopropane-1, 2-dicarboxylate was investigated. The reaction was accelerated with changing the medium from non-ionic to ionic. Among the selected ionic salts, NaCl was the best salt to increase the reaction rate of the titled synthesis about 2.5-fold (kobs = 1.295 M-1.min-1 against kobs = 3.105 M-1.min-1). The incremental effect of ionic salts was found to be in this order: NaCl > NaBr > KBr > KCl. Isokinetic plots for the reaction in the presence of different salts were obtained and a linear relationship which indicated an identical mechanism for all reactions, was found. Moreover, the effect of cationic, nonionic, and anionic surfactants on the reaction rate was evaluated. Substantial reduction on the reaction rate and change in the mechanism was observed with the addition of an anionic surfactant such as sodium dodecyl sulfate. The values of activation parameters were also estimated (ΔH‡ = 80.1 ± 0.6 kJ.mol-1, ΔS‡ = 23.9 ± 2.0 J.mol-1.K-1, and ΔG‡ = 72.9 ± 1.1 kJ.mol-1) and the positive value of ΔH‡ confirmed the endothermic process and entropy value referred to an associative mechanism.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2020-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45300172","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

Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin β-环糊精与盐酸普鲁卡因络合反应的理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2020-03-01 DOI: 10.22036/PCR.2020.205547.1691

M. Azayez, T. Fergoug, N. Meddah-Araibi, C. Zelmat, Y. Bouhadda

引用次数: 3