In this paper,the polymer chain of rotator(PCOR) equation of state(EOS) was used together with an EOS/G^E mixing rule(MHV1) and the Wilson's equation as an excess-Gibbs-energy model in the proposed approach to ext...In this paper,the polymer chain of rotator(PCOR) equation of state(EOS) was used together with an EOS/G^E mixing rule(MHV1) and the Wilson's equation as an excess-Gibbs-energy model in the proposed approach to extend the capability and improve the accuracy of the PCOR EOS for predicting the Henry's constant of solutions containing polymers.The results of the proposed method compared with two equation of state(van der Waals and GC-Flory) and three activity coefficient models(UNIFAC,UNIFAC-FV and Entropic-FV) indicated that the PCOR EOS/Wilson's equation provided more accurate results.The interaction parameters of Wilson's equation were fitted with Henry's constant experimental data and the property parameters of PCOR,a and b,were fitted with experimental volume data(Tait equation).As a result,the present work provided a simple and useful model for prediction of Henry's constant for polymer solutions.展开更多
To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been s...To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been studied. The total average relative errors of component 1 and 2 are 3.2 % and 4.1% respectively by application of the sub-regular solution model into the systems within the whole concentration. However, the total average relative errors are 16 % and 1088 % in the systems presenting saturation concentration. The results show that sub-regular solu- tion model is not good for predicting the systems presenting saturation concentration, especially for the systems con- taining acidic or neutral oxide. The reason may be that the influence of the two types of oxide on the configuration is greater in binary oxide systems. These oxides can be present in the form of complex anion partly, Si-O, Al-O, Ti-O and so on, for example （SiO4）4-. That is contrary to sub-regular solution model which is supposed that the oxide systems consist of cation and O2-. But compared with regular solution model and quasi-regular solution model, sub- regular solution model is closer to the characteristics of actual solution and the calculated results are superior.展开更多
Accurate calculation of thermodynamic properties of electrolyte solution is essential in the design and optimization of many processes in chemical industries. A new electrolyte equation of state is developed for aqueo...Accurate calculation of thermodynamic properties of electrolyte solution is essential in the design and optimization of many processes in chemical industries. A new electrolyte equation of state is developed for aqueous electrolyte solutions. The Carnahan-Starling repulsive model and an attractive term based on square-well potential are adopted to represent the short range interaction of ionic and molecular species in the new electrolyte EOS. The long range interaction of ionic species is expressed by a simplified version of Mean Spherical Approximation theory （MSA）. The new equation of state also contains a Born term for charging free energy of ions. Three adjustable parameters of new eEOS per each electrolyte solution are size parameter, square-well potential depth and square-well potential interaction range. The new eEOS is applied for correlation of mean activity coefficient and prediction of osmotic coefficient of various strong aqueous electrolyte solutions at 25℃ and 0.1 MPa. In addition, the extension of the new eEOS for correlation of mean activity coefficient and solution density of a few aqueous electrolytes at temperature range of 0 to 100℃ is carried out.展开更多
Various bond modes of the M-C（C5 ring） exist in metallocene compounds of group 14 heavier elements,mostly due to an intricate interaction between the lone electron pairs at the M center and the 6 p-electrons of the ...Various bond modes of the M-C（C5 ring） exist in metallocene compounds of group 14 heavier elements,mostly due to an intricate interaction between the lone electron pairs at the M center and the 6 p-electrons of the C5 ring.The tin（Ⅱ） metallocene complexes LSn R（L = HC[CMe（N-2,6-iPr2C6H3）]2,R = cyclopentadienyl,C5H5（1）; indenyl,C9H7（2）; fluorenyl,C（13）H9（3）） stabilized by the β-diketiminato ligand were prepared and utilized in the study on their solid and solution state structures.X-ray single-crystal diffraction data revealed an η~1-mode of the Sn-C（C5 ring） bond in each 1~3.However,the room temperature ~1H NMR spectral studies disclosed such a fluxional bonding mode in solution.The 119 Sn NMR studies suggested a quadruple coordination nature of the Sn center in 1 while the triple coordination manner was for the Sn atom in both 2 and 3.Then the variable-temperature（25~–75 ℃） ~1H NMR spectral studies for each 1~3 were performed,which detected the relaxation state structures of 1~3 at lower temperature.All of these results indicate a stereochemical activity of the lone electron pairs at the tin（Ⅱ） atom that definitely has an electronic interaction with the 6 p-electrons of the C5 ring.The observed Sn-C（C5 ring） bond modes appear influenced by either the metallocene size or the compound state existed.展开更多
Development of sustainable construction materials has been the focus of research efforts worldwide in recent years.Concrete is a major construction material;hence,finding alternatives to ordinary Portland cement is of...Development of sustainable construction materials has been the focus of research efforts worldwide in recent years.Concrete is a major construction material;hence,finding alternatives to ordinary Portland cement is of extreme importance due to the high levels of carbon dioxide emissions associated with its manufacturing process.This study investigates the geopolymerization process.Specimens with,two different water/binder weight ratios,0.30 and 0.35,were monitored using acoustic emission.Results show that there is a significant difference in the acquisition data between the two different water/binder weight ratios.In addition,acoustic emission can be used to beneficially monitor and investigate the early geopolymerization process.The acoustic emission data were processed through pattern recognition.Two clusters were identified,assigned to a specific mechanism depending on their characteristics.SEM observations were coincided with pattern recognition findings.展开更多
Bioavailability is a critical factor for assessing the environmental risk of organic pollutants in soil. In this study, extractions with 3 different solvents, including 2 aqueous solutions, calcium chloride(CaCl_2) an...Bioavailability is a critical factor for assessing the environmental risk of organic pollutants in soil. In this study, extractions with 3 different solvents, including 2 aqueous solutions, calcium chloride(CaCl_2) and a phosphate buffer solution(PBS), and a mixture of aqueous solution and organic solvent, a PBS-methanol(8:2,volume/volume) mixture(PBS-M), were performed to assess the bioavailability of chlorimuron-ethyl in soil in comparison to a battery of toxicity tests in wheat seedlings. The results indicated that the peroxidase(POD) activity in wheat leaves after 7 d of exposure was one of the sensitive biomarkers of chlorimuron-ethyl in soil.The extractability of chlorimuron-ethyl by all the 3 solvents decreased with exposure time, and the rate of decrease of the PBS-M extraction between 1 and 7 d of exposure was substantially higher than those of the aqueous solution extractions. Chlorimuron-ethyl gradually changed from a water-soluble form into a soil organic matter(SOM)-bound form in the soil. The PBS extraction correlated best with the POD activity in the leaves after 7 d of exposure.展开更多
nifB-MoFe protein （nifB-Av1）, AnifE MoFe protein （△nifE Av1） and AnifZ MoFe protein （△nifZ Av1） were obtained by chromatography on DE52, Sephacryl S-300 and Q-Sepharose columns from nifB point-mutated, nifE de...nifB-MoFe protein （nifB-Av1）, AnifE MoFe protein （△nifE Av1） and AnifZ MoFe protein （△nifZ Av1） were obtained by chromatography on DE52, Sephacryl S-300 and Q-Sepharose columns from nifB point-mutated, nifE deleted and nifZ deleted mutant stains （UW45, DJ35 and DJ194） of Azotobacter vinelandii Llpmann, respectively. When complemented with nltrogenase Fe protein （Av2）, AnifZ Av1 had partial activity and both nifB-Avl and △nifE Av1 had hardly any activity, but could be obviously activated by FeMoco extracted from wild-type MoFe protein （OP Av1） or △nifZ Av1. After being Incubated with excess O-phenanthrollne （O-phen） for 150 mln at 30 ℃ and subjected to chromatography on a Sephadex G-25 column In an Ar atmosphere, nifB- Av1C, △nifE Av1C and △nifZ Av1C were obtained, respectively. Based on a calculation of Fe atoms In the Ophen-Fe compound with ε 512nm = 11 100, lost Fe atoms of nifB-Av1, △nifE Av1 and △nifZ Av1 were estimated to be 1.35, 2.89 and 8.44 per molecule of protein, respectively. As a result of the Fe loss, △nifZ Av1 loses Its original activity. In the presence of both MgATP and Av2, these Fe-loslng proteins, but not the original proteins untreated with O-phen, could be significantly activated by reconstltuent solution （RS） composed of dlthlothreltol, ferric homocltrate, Na2S and Na2MoO4, or K2CrO4, or KMnO4. But In the absence of MgATP or Av2, the activation did not occur, with the exception that △nifZ AvlC was partially activated, and the activity was only 17%. These findings Indicate that： （I） △nifZ Avl with half P-cluster content Is somewhat different from FeMoco-deflclent nifB-Avl and ,△nifE Av1 with respect to protein conformation either before or after treatment with O-phen; （11） full activation of these proteins with RS requires pretreatment with O-phen and the simultaneous presence of MgATP and Av2.展开更多
The adsorption isotherms of phenylalanine from aqueous solution on active carbon and silica gel at varying pH,and the influence of inorganic salt upon the ad rption have been studied (at 25℃).The adsorption amount of...The adsorption isotherms of phenylalanine from aqueous solution on active carbon and silica gel at varying pH,and the influence of inorganic salt upon the ad rption have been studied (at 25℃).The adsorption amount of phcnylalanine on the silica gel is very low due to the strong ad- sorption of water by silica gel.The results on the active carbon show:(1)The adsorption is found to be pH-dependent,within pH 4.1—5.1 it increases with pH,within pH 5.1—11.8 it decreases with pH,at pH 5.1 the adsorption reaches its maximum;(2)The phenylalanine is adsorbed mainly in the form of zwitterion;(3)A certain amount of cations and anions of phenylalanine are also adsorbed with van der Waals interaction;(4)After adding NaCl,the adsorption of phenylalanine increases markedly.展开更多
Objectives:The nutrient rich sea bass is prone to oxidation of lipid and protein during refrigeration.Materials and Methods:The research was to investigate the effect of different concentrations of Melissa officinalis...Objectives:The nutrient rich sea bass is prone to oxidation of lipid and protein during refrigeration.Materials and Methods:The research was to investigate the effect of different concentrations of Melissa officinalis L.essential oil(MOEO)nanoemulsions on myofibrillar protein(MP)and lipid oxidation in sea bass(Lateolabrax japonicus)during refrigeration at 4°C.Results:The results of thiobarbituric acid reactive substances and mitochondrial membrane potential showed that carboxymethyl chitosan/locust bean gum active coating solutions incorporating 2%MOEO nanoemulsions(C/L-2M)was the most effective in inhibiting lipid oxidation that occurred in sea bass under attack by reactive oxygen species.Low-field nuclear magnetic resonance results showed that C/L-2M maximally slowed the conversion of bound water to free water during storage.The oxidation of lipids and MP disrupted the secondary and tertiary conformations of MP and accelerated protein aggregation and degradation.Conclusions:C/L-2M slowed the oxidation of lipids and proteins by inhibiting the oxidation of reactive oxygen species.C/L-2M is a very promising preservative emulsion for the preservation of sea bass.展开更多
基金financial support provided by Islamic Azad University of Mahshahr Branch,Iran
文摘In this paper,the polymer chain of rotator(PCOR) equation of state(EOS) was used together with an EOS/G^E mixing rule(MHV1) and the Wilson's equation as an excess-Gibbs-energy model in the proposed approach to extend the capability and improve the accuracy of the PCOR EOS for predicting the Henry's constant of solutions containing polymers.The results of the proposed method compared with two equation of state(van der Waals and GC-Flory) and three activity coefficient models(UNIFAC,UNIFAC-FV and Entropic-FV) indicated that the PCOR EOS/Wilson's equation provided more accurate results.The interaction parameters of Wilson's equation were fitted with Henry's constant experimental data and the property parameters of PCOR,a and b,were fitted with experimental volume data(Tait equation).As a result,the present work provided a simple and useful model for prediction of Henry's constant for polymer solutions.
基金Item Sponsored by National Natural Science Foundation of China(50764006,50574045)Yunnan Basic Applied Research Foundation of China(2006E0021M)
文摘To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been studied. The total average relative errors of component 1 and 2 are 3.2 % and 4.1% respectively by application of the sub-regular solution model into the systems within the whole concentration. However, the total average relative errors are 16 % and 1088 % in the systems presenting saturation concentration. The results show that sub-regular solu- tion model is not good for predicting the systems presenting saturation concentration, especially for the systems con- taining acidic or neutral oxide. The reason may be that the influence of the two types of oxide on the configuration is greater in binary oxide systems. These oxides can be present in the form of complex anion partly, Si-O, Al-O, Ti-O and so on, for example （SiO4）4-. That is contrary to sub-regular solution model which is supposed that the oxide systems consist of cation and O2-. But compared with regular solution model and quasi-regular solution model, sub- regular solution model is closer to the characteristics of actual solution and the calculated results are superior.
文摘Accurate calculation of thermodynamic properties of electrolyte solution is essential in the design and optimization of many processes in chemical industries. A new electrolyte equation of state is developed for aqueous electrolyte solutions. The Carnahan-Starling repulsive model and an attractive term based on square-well potential are adopted to represent the short range interaction of ionic and molecular species in the new electrolyte EOS. The long range interaction of ionic species is expressed by a simplified version of Mean Spherical Approximation theory （MSA）. The new equation of state also contains a Born term for charging free energy of ions. Three adjustable parameters of new eEOS per each electrolyte solution are size parameter, square-well potential depth and square-well potential interaction range. The new eEOS is applied for correlation of mean activity coefficient and prediction of osmotic coefficient of various strong aqueous electrolyte solutions at 25℃ and 0.1 MPa. In addition, the extension of the new eEOS for correlation of mean activity coefficient and solution density of a few aqueous electrolytes at temperature range of 0 to 100℃ is carried out.
基金supported by the National Natural Science Foundation of China(21473142 and 21673191)the National Innovative Research Team of China(IRT_14R31 and J1310024)
文摘Various bond modes of the M-C（C5 ring） exist in metallocene compounds of group 14 heavier elements,mostly due to an intricate interaction between the lone electron pairs at the M center and the 6 p-electrons of the C5 ring.The tin（Ⅱ） metallocene complexes LSn R（L = HC[CMe（N-2,6-iPr2C6H3）]2,R = cyclopentadienyl,C5H5（1）; indenyl,C9H7（2）; fluorenyl,C（13）H9（3）） stabilized by the β-diketiminato ligand were prepared and utilized in the study on their solid and solution state structures.X-ray single-crystal diffraction data revealed an η~1-mode of the Sn-C（C5 ring） bond in each 1~3.However,the room temperature ~1H NMR spectral studies disclosed such a fluxional bonding mode in solution.The 119 Sn NMR studies suggested a quadruple coordination nature of the Sn center in 1 while the triple coordination manner was for the Sn atom in both 2 and 3.Then the variable-temperature（25~–75 ℃） ~1H NMR spectral studies for each 1~3 were performed,which detected the relaxation state structures of 1~3 at lower temperature.All of these results indicate a stereochemical activity of the lone electron pairs at the tin（Ⅱ） atom that definitely has an electronic interaction with the 6 p-electrons of the C5 ring.The observed Sn-C（C5 ring） bond modes appear influenced by either the metallocene size or the compound state existed.
基金supported by the U.S.Department of Energy Office of Science,Office of Basic Energy Sciences,and Office of Biological and Environmental Research under Award Number DE-SC-00012530.
文摘Development of sustainable construction materials has been the focus of research efforts worldwide in recent years.Concrete is a major construction material;hence,finding alternatives to ordinary Portland cement is of extreme importance due to the high levels of carbon dioxide emissions associated with its manufacturing process.This study investigates the geopolymerization process.Specimens with,two different water/binder weight ratios,0.30 and 0.35,were monitored using acoustic emission.Results show that there is a significant difference in the acquisition data between the two different water/binder weight ratios.In addition,acoustic emission can be used to beneficially monitor and investigate the early geopolymerization process.The acoustic emission data were processed through pattern recognition.Two clusters were identified,assigned to a specific mechanism depending on their characteristics.SEM observations were coincided with pattern recognition findings.
基金supported by the National Natural Science Foundation of China(Nos.41401565,41201520 and 20807046)
文摘Bioavailability is a critical factor for assessing the environmental risk of organic pollutants in soil. In this study, extractions with 3 different solvents, including 2 aqueous solutions, calcium chloride(CaCl_2) and a phosphate buffer solution(PBS), and a mixture of aqueous solution and organic solvent, a PBS-methanol(8:2,volume/volume) mixture(PBS-M), were performed to assess the bioavailability of chlorimuron-ethyl in soil in comparison to a battery of toxicity tests in wheat seedlings. The results indicated that the peroxidase(POD) activity in wheat leaves after 7 d of exposure was one of the sensitive biomarkers of chlorimuron-ethyl in soil.The extractability of chlorimuron-ethyl by all the 3 solvents decreased with exposure time, and the rate of decrease of the PBS-M extraction between 1 and 7 d of exposure was substantially higher than those of the aqueous solution extractions. Chlorimuron-ethyl gradually changed from a water-soluble form into a soil organic matter(SOM)-bound form in the soil. The PBS extraction correlated best with the POD activity in the leaves after 7 d of exposure.
基金Supported by the State Key Basic Research and Development Plan of China （001CB1089-06） and the National Natural Science Foundation of China （30270296）.
文摘nifB-MoFe protein （nifB-Av1）, AnifE MoFe protein （△nifE Av1） and AnifZ MoFe protein （△nifZ Av1） were obtained by chromatography on DE52, Sephacryl S-300 and Q-Sepharose columns from nifB point-mutated, nifE deleted and nifZ deleted mutant stains （UW45, DJ35 and DJ194） of Azotobacter vinelandii Llpmann, respectively. When complemented with nltrogenase Fe protein （Av2）, AnifZ Av1 had partial activity and both nifB-Avl and △nifE Av1 had hardly any activity, but could be obviously activated by FeMoco extracted from wild-type MoFe protein （OP Av1） or △nifZ Av1. After being Incubated with excess O-phenanthrollne （O-phen） for 150 mln at 30 ℃ and subjected to chromatography on a Sephadex G-25 column In an Ar atmosphere, nifB- Av1C, △nifE Av1C and △nifZ Av1C were obtained, respectively. Based on a calculation of Fe atoms In the Ophen-Fe compound with ε 512nm = 11 100, lost Fe atoms of nifB-Av1, △nifE Av1 and △nifZ Av1 were estimated to be 1.35, 2.89 and 8.44 per molecule of protein, respectively. As a result of the Fe loss, △nifZ Av1 loses Its original activity. In the presence of both MgATP and Av2, these Fe-loslng proteins, but not the original proteins untreated with O-phen, could be significantly activated by reconstltuent solution （RS） composed of dlthlothreltol, ferric homocltrate, Na2S and Na2MoO4, or K2CrO4, or KMnO4. But In the absence of MgATP or Av2, the activation did not occur, with the exception that △nifZ AvlC was partially activated, and the activity was only 17%. These findings Indicate that： （I） △nifZ Avl with half P-cluster content Is somewhat different from FeMoco-deflclent nifB-Avl and ,△nifE Av1 with respect to protein conformation either before or after treatment with O-phen; （11） full activation of these proteins with RS requires pretreatment with O-phen and the simultaneous presence of MgATP and Av2.
文摘The adsorption isotherms of phenylalanine from aqueous solution on active carbon and silica gel at varying pH,and the influence of inorganic salt upon the ad rption have been studied (at 25℃).The adsorption amount of phcnylalanine on the silica gel is very low due to the strong ad- sorption of water by silica gel.The results on the active carbon show:(1)The adsorption is found to be pH-dependent,within pH 4.1—5.1 it increases with pH,within pH 5.1—11.8 it decreases with pH,at pH 5.1 the adsorption reaches its maximum;(2)The phenylalanine is adsorbed mainly in the form of zwitterion;(3)A certain amount of cations and anions of phenylalanine are also adsorbed with van der Waals interaction;(4)After adding NaCl,the adsorption of phenylalanine increases markedly.
基金supported by the China Agriculture Research System of MOF and MARA(CARS-47)the Shanghai Municipal Science and Technology Project to Enhance the Capabilities of the Platform(Nos.20DZ2292200 and 19DZ2284000),China.
文摘Objectives:The nutrient rich sea bass is prone to oxidation of lipid and protein during refrigeration.Materials and Methods:The research was to investigate the effect of different concentrations of Melissa officinalis L.essential oil(MOEO)nanoemulsions on myofibrillar protein(MP)and lipid oxidation in sea bass(Lateolabrax japonicus)during refrigeration at 4°C.Results:The results of thiobarbituric acid reactive substances and mitochondrial membrane potential showed that carboxymethyl chitosan/locust bean gum active coating solutions incorporating 2%MOEO nanoemulsions(C/L-2M)was the most effective in inhibiting lipid oxidation that occurred in sea bass under attack by reactive oxygen species.Low-field nuclear magnetic resonance results showed that C/L-2M maximally slowed the conversion of bound water to free water during storage.The oxidation of lipids and MP disrupted the secondary and tertiary conformations of MP and accelerated protein aggregation and degradation.Conclusions:C/L-2M slowed the oxidation of lipids and proteins by inhibiting the oxidation of reactive oxygen species.C/L-2M is a very promising preservative emulsion for the preservation of sea bass.
