Optimization calculations of 209 polychlorinated biphenyls （PCBs） were carried out at the B3LYP/6-31G^＊ level. It was found that there is significant correlation between the Cl substitution position and some struct...Optimization calculations of 209 polychlorinated biphenyls （PCBs） were carried out at the B3LYP/6-31G^＊ level. It was found that there is significant correlation between the Cl substitution position and some structural parameters. Consequently, Cl substitution positions were taken as theoretical descriptors to establish a novel QSPR model for predicting –lgSw of all PCB congeners. The model achieved in this work contains four variables, of which r^2 = 0.9527, q^2 = 0.9490 and SD = 0.25 with large t values. In addition, the variation inflation factors （VIFs） of variables in this model are all less than 5.0, suggesting high accuracy of the –lgSw predicting model. And the results of cross-validation test and method validation also show that the model exhibits optimum stability and better predictive capability than that from the AM1 method.展开更多
Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation betwee...Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.展开更多
Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy r...Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting aqueous solubility （-lgSw） of PCDEs. The model obtained in this work contains two variables： mean molecular polarizability （a） and the most positive partial charge on a hydrogen atom （qH^＋）, of which RE = 0.9606 and SD = 0.32. And the results of cross-validation test also show that the model exhibits optimum stability and better predictive power. Moreover, the predictive power of the new model is better than that of MCIs method.展开更多
The Hansen solubility parameters(HSP)are frequently used for solvent selection and characterization of polymers,and are directly related to the suspension behavior of pigments in solvent mixtures.The performance of cu...The Hansen solubility parameters(HSP)are frequently used for solvent selection and characterization of polymers,and are directly related to the suspension behavior of pigments in solvent mixtures.The performance of currently available group contribution(GC)methods for HSP were evaluated and found to be insufficient for computer-aided product design(CAPD)of paints and coatings.A revised and,for this purpose,improved GC method is presented for estimating HSP of organic compounds,intended for organic pigments.Due to the significant limitations of GC methods,an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach.Compared to other applicable GC methods,the prediction error is reduced significantly with average absolute errors of 0.45 MPa^(1/2),1.35 MPa^(1/2),and 1.09 MPa^(1/2) for the partial dispersion(δD),polar(δP)and hydrogen-bonding(δH)solubility parameters respectively for a database of 1106 compounds.The performance for organic pigments is comparable to the overall method performance,with higher average errors forδD and lower average errors forδP andδH.展开更多
In this work it presents a strategy to obtain the ozone solubility in water by gradient step method. In this methodology, the ozone in mixture with oxygen is bubbling in a reactor with distilled water at 21℃ and pH 7...In this work it presents a strategy to obtain the ozone solubility in water by gradient step method. In this methodology, the ozone in mixture with oxygen is bubbling in a reactor with distilled water at 21℃ and pH 7. The ozone concentration on gas phase is continually increased after the saturation is reached. The method proposed is faster than conventional method （isocratic method）. The solubility from the gradient method is compared with that values obtained from correlations founded in the literature.展开更多
Based on the current situation of studying the thermodynamic property of Fe-C-Cr melt using the carbon saturated solubility, an experimental data treatment method of the carbon saturated solubility was put forward. Wi...Based on the current situation of studying the thermodynamic property of Fe-C-Cr melt using the carbon saturated solubility, an experimental data treatment method of the carbon saturated solubility was put forward. With this method a linear relationship ex- pression of the carbon saturated solubility in Fe-C-Cr melt was obtained, which intercept is dependent on temperature and independent of third component [Cr], but which slope is dependent on third component [Cr] and independent of temperature. Through this expression activity interaction coefficients at different temperatures were calculated and the relationship between activity interaction coefficients and temperature is also obtained.展开更多
Short Retraction NoticeThis article has been retracted to straighten the academic record. In making this decision the Editorial Board follows COPE's Retraction Guidelines. The aim is to promote the circulation of ...Short Retraction NoticeThis article has been retracted to straighten the academic record. In making this decision the Editorial Board follows COPE's Retraction Guidelines. The aim is to promote the circulation of scientific research by offering an ideal research publication platform with due consideration of internationally accepted standards on publication ethics. The Editorial Board would like to extend its sincere apologies for any inconvenience this retraction may have caused. The full retraction notice in PDF is preceding the original paper, which is marked "RETRACTED".展开更多
It is important to know the maximum solid solubility( C max ) of various transition metals in a metal when one designs multi component alloys. There have been several semi empirical approaches to qualitatively predict...It is important to know the maximum solid solubility( C max ) of various transition metals in a metal when one designs multi component alloys. There have been several semi empirical approaches to qualitatively predict the C max , such as Darken Gurry(D G) theorem, Miedema Chelikowsky(M C) theorem, electron concentration rule and the bond parameter rule. However, they are not particularly valid for the prediction of C max . It was developed on the basis of energetics of alloys as a new method to predict C max of different transition metals in metal Ti, which can be described as a semi empirical equation using the atomic parameters, i e, electronegativity difference, atomic diameter and electron concentration. It shows that the present method can be used to explain and deduce D G theorem, M C theorem and electron concentration rule.展开更多
Solubility of benzoic acid, terephthalic acid and 2,6-naphthalene dicarboxylic acid in water, acetic acid, N.N-dimethylformamide, N.N-dimethylacetamide, dimethyl sulphoxide and Ar-methyl-2-ketopyrrolidine were measure...Solubility of benzoic acid, terephthalic acid and 2,6-naphthalene dicarboxylic acid in water, acetic acid, N.N-dimethylformamide, N.N-dimethylacetamide, dimethyl sulphoxide and Ar-methyl-2-ketopyrrolidine were measured by dynamic method. The solubilities were calculated by UNIFAC group contribution method, in which new groups, BCCOOH and NCCOOH, were introduced to express the activity coefficients of aromatic acids and new interaction parameters of the new groups were expressed as the function of temperature, which were determined from the experimental data. The new interaction parameters provided good calculated result. The experimental data were also correlated with Wilson and y-h models, and results were compared with present UNIFAC model.展开更多
Solubility of dimethyl-2,6-naphthalene dicarboxylate in acetic acid, N,N-dimethylfonnamide, N,N-dimethyl acetamide, dimethyl sulphoxide, and N-methyl-2-ketopyrrolidine were determined using a dynamic method. The measu...Solubility of dimethyl-2,6-naphthalene dicarboxylate in acetic acid, N,N-dimethylfonnamide, N,N-dimethyl acetamide, dimethyl sulphoxide, and N-methyl-2-ketopyrrolidine were determined using a dynamic method. The measured systems were correlated by UNIFAC group contribution method. A new main group （aromatic ester, ACCOO） was defined to express the activity coefficients of the aromatic ester. New interaction parameters of the ACCOO group were expressed as the first-order function of temperature and were determined from the experimental data. The calculated results for the new interaction parameters were satisfactory. The measured systems were also correlated with the Wilson and 2-h models, and the results were compared with those of the UNIFAC model.展开更多
The solubilities of 2-methyl-6-acetylnaphthalene (2,6-MAN) and 2-methyl-7-acetylnaphthalene (2,7-MAN) in n-heptane, n-octane, and n-dodecane were measured, respectively, from 273.15 to 319.15 K using an analytical met...The solubilities of 2-methyl-6-acetylnaphthalene (2,6-MAN) and 2-methyl-7-acetylnaphthalene (2,7-MAN) in n-heptane, n-octane, and n-dodecane were measured, respectively, from 273.15 to 319.15 K using an analytical method. On the basis of the thermodynamics theory of solid-liquid equilibrium, a model was derived to relate the solubilities with temperature. Using the least square method, the parameters of the model, the fusion enthalpies △fusH and the Margules equation coefficients A12 and A21 of 2,6-MAN and 2,7-MAN in n-heptane, n-octane, and n-dodecane-were obtained by regressing the experimental data. The average deviation of the model was 1.70%.展开更多
The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropan...The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropanol,n-butanol,toluene,dichloromethane,chloroform,tetrachloromethane,1,2-dichloroethane,acetone,ethyl acetate,acetonitrile,N-methylpyrrolidone(NMP),N,Ndimethylformamide dimethyl sulfoxide(DMF),dimethyl sulfoxide(DMSO).The solubility of TCDNB could be increased with increasing temperature in fifteen mono-solvents.TCDNB solubility is in the following order at 298.15 K:NMP>DMF>DMSO>toluene>acetone>ethyl acetate>dichloromethane>1,2-dich loroethane>chloroform>acetonitrile>tetrachloromethane>methanol>ethanol>n-butanol>isopropanol.The KAT-LSER model was used to investigate the solvent effect,which revealed that the hydrogen bond acidity of solvents has a greater effect on TCDNB solubility.The van't Hoff model,the modified Apelblat model,theλh model,and the non-random two liquid(NRTL)model were used to correlate the solubility of TCDNB.The calculated solubility data agreed well with the experimental data,and the modified Apelblat model fit best.Furthermore,the van't Hoff and Gibbs equations were also used to calculate the dissolution thermodynamic properties of TCDNB in various solvents.TCDNB dissolution could be an enthalpy-driven,non-spontaneous,and endothermic process in fifteen mono-solvents.The determination and fitting solubility of TCDNB,as well as the calculation of its thermodynamic properties,would be critical in the purification and crystallization of its preparation process research.展开更多
The solubilities of 2-methyl-6-acetylnaphthalene 2,6-MAN and 2-methyl-7-acetylnaphthalene 2,7-MAN in n-heptane, n-octane, and n-dodecane were measured, respectively, from 273.15 to 319.15K using an analytical method. ...The solubilities of 2-methyl-6-acetylnaphthalene 2,6-MAN and 2-methyl-7-acetylnaphthalene 2,7-MAN in n-heptane, n-octane, and n-dodecane were measured, respectively, from 273.15 to 319.15K using an analytical method. On the basis of the thermodynamics theory of solid-liquid equilibrium, a model was derived to relate the solubilities with temperature. Using the least square method, the parameters of the model, the fusion enthalpies ?fusH and the Margules equation coefficients A12 and A21 of 2,6-MAN and 2,7-MAN in n-heptane, n-octane, and n-dodecane—were obtained by regressing the experimental data. The average deviation of the model was 1.70%.展开更多
The solubility of alloxazine in aqueous solution at pH 4 (10–4 molar HCl) and pH 10 (10–4 molar NaOH) at room temperature is determined by absorption spectroscopic characterization. Knowledge of the solubility is ne...The solubility of alloxazine in aqueous solution at pH 4 (10–4 molar HCl) and pH 10 (10–4 molar NaOH) at room temperature is determined by absorption spectroscopic characterization. Knowledge of the solubility is needed for sample preparation and quantitative spectroscopic solution characterization. Samples of different in-weight concentration were prepared and absorption spectra were measured versus storage time. The solubility limit concentration Csol was determined by the crossing point of the linearized absorption coefficient dependences on in-weight preparation concentration below and above the solubility limit. Values of Csol= 9.05 ± 1 μM and 14.5 ± 1 μM were determined for alloxazine in aqueous solution at pH 4 and pH 10, respectively.展开更多
Based on the principle of energy change of alloy formation, the rules for the maximum solid solubility ( C max ) of various transition metals in the metals Ti, Zr and Hf were studied. It is deduced that the C max of t...Based on the principle of energy change of alloy formation, the rules for the maximum solid solubility ( C max ) of various transition metals in the metals Ti, Zr and Hf were studied. It is deduced that the C max of transition metals in the metals Ti, Zr and Hf can be described as a semi empirical equation using three atomic parameters, i.e., electronegativity difference, atomic diameter and electron concentration. From the equation analysis by using experimental data, it shows that atomic size parameter and electronegativity difference are the main factors that affect the C max of the transition metals in the metals Ti, Zr and Hf while electron concentration parameter has the smallest effect on C max .展开更多
[Objectives]This study was conducted to investigate the physicochemical and functional properties of soluble dietary fiber(SDF)from apple pomace.[Methods]Soluble dietary fiber(SDF)from apple pomace was extracted by di...[Objectives]This study was conducted to investigate the physicochemical and functional properties of soluble dietary fiber(SDF)from apple pomace.[Methods]Soluble dietary fiber(SDF)from apple pomace was extracted by direct water extraction(W),lactic acid bacteria fermentation(F)and steam explosion(SE)respectively,and the extraction methods and physicochemical and functional characteristics were compared and analyzed.[Results]The solubility,water holding capacities,oil holding capacities and swelling capacities of W-SDF,F-SDF and SE-SDF were(2.13,3.95 and 5.13 g/g),(9.02,13.75 and 15.88 g/g),(2.13,4.08 and 5.11 g/g),and(10.82,14.03 and 15.77 ml/g),respectively.Their emulsifying activity,emulsifying stability and least gelation concentration were(30.28,47.95 and 58.72 ml/100 ml),(37.88,45.25 and 57.13 ml/100 ml),and(12.11,11.25 and 9.87%),respectively.The adsorption capacities of W-SDF,F-SDF and SE-SDF for heavy metals(Pb,As and Cu)in the intestinal environment(pH 7)were(162.7,183.5 and 197.3μmol/g),(132.8,156.7 and 168.9μmol/g),and(57.2,63.5 and 89.2μmol/g)respectively.In the gastric environment(pH 2),they were(72.8,110.5,138.9μmol/g),(82.1,112.5,135.7μmol/g),and(38.9,42.7,55.1μmol/g)respectively.[Conclusions]The study can provide a theoretical basis for functional modification and comprehensive utilization of dietary fiber from apple pomace.展开更多
The solubility of CO_(2) in solid-state PET was measured using a pressure-decay method.In order to calculate the solubility of CO_(2) in the amorphous region of PET,the crystallinity of solid state PET dissolved in CO...The solubility of CO_(2) in solid-state PET was measured using a pressure-decay method.In order to calculate the solubility of CO_(2) in the amorphous region of PET,the crystallinity of solid state PET dissolved in CO_(2) at different pressures and temperatures was measured by differential scanning calorimetry(DSC).The solubility increases with increasing pressure and it follows a linear relationship and obeys Henry’s law when the pressure is below 8 MPa.The effect of temperature on solubility is weak and the solubilities at different temperatures are almost the same under low pressures.At higher pressure,the solubility decreases with an increase in temperature.The solubility of CO_(2) in the amorphous region of PET at 373.15 K,398.15 K and 423.15 K was correlated with the Sanchez-Lacombe equation of state with a maximal correlation error of 6.69%.展开更多
The study discussed the rapid method to test and predict the longevity of controlled release fertilizers （CRFs） coated by water soluble resin by using the short-term leaching under higher temperature. Pure water dis...The study discussed the rapid method to test and predict the longevity of controlled release fertilizers （CRFs） coated by water soluble resin by using the short-term leaching under higher temperature. Pure water dissolving incubation and higher temperature leaching were used to study the patterns of the nutrient release of the CRFs. The correlation analysis between the days at 25℃ and the hours at 80℃ of Trincote 1 and Trincote 2 for the same cumulative release rates were conducted. Patterns of cumulative nutrient release curve followed one factor quadratic regression equation at each given temperatures, and each of relative coefficient was bigger than 0.995. As the temperature increased, nutrients release of the CRFs increased. The longevity of resin coated CRFs were predicted by use of both the cumulative nutrients release equation at 80℃ and the regression equation of release time needed for the same cumulative release rates between 25 and 80℃. There were only 0.3-6.9% relative errors between the tested longevity and predicted one. In conclusion, the longevity of resin coated CRFs could be predicted more quickly and precisely by use of the higher temperature short-term leaching method than that of the traditional differential release rate. The longevity of resin coated CRF could be rapidly and precisely predicted in a few hours by application of the higher temperature shortterm leaching method.展开更多
Water soluble core has been widely used in manufacturing complex metal components with hollow configurations or internal channels;however,the soluble core can absorb water easily from the air at room temperature.To im...Water soluble core has been widely used in manufacturing complex metal components with hollow configurations or internal channels;however,the soluble core can absorb water easily from the air at room temperature.To improve the humidity resistance of the water soluble core and optimize the process parameters applied in manufacturing of the water soluble core,a precipitation method and a two-level-three-full factorial central composite design were used,respectively.The properties of the cores treated by the precipitation method were compared with that without any treatment.Through a systematical study by means of both an environmental scanning electron microscope(ESEM) and an energy dispersive X-ray(EDX) analyzer,the results indicate that the hygroscopicity can be reduced by 20% and the obtained optimal process conditions for three critical control factors affecting the hygroscopicity are 0.2 g·mL-1 calcium chloride concentration,4% water concentration and 0 min ignition time.The porous surface coated by calcium chloride and the high humidity resistance products generated in the precipitation reaction between calcium chloride and potassium carbonate may contribute to the lower hygroscopicity.展开更多
This paper suggests a systematic method based on supersymmetric quantum mechanics for generating conditionally exactly soluble potentials, and uses the variational supersymmetric WKB method to obtain the approximate v...This paper suggests a systematic method based on supersymmetric quantum mechanics for generating conditionally exactly soluble potentials, and uses the variational supersymmetric WKB method to obtain the approximate values of the energy spectrum of the whole class.展开更多
基金This work was supported by the 973 National Basic Research Program of China (2003CB415002)the China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimization calculations of 209 polychlorinated biphenyls （PCBs） were carried out at the B3LYP/6-31G^＊ level. It was found that there is significant correlation between the Cl substitution position and some structural parameters. Consequently, Cl substitution positions were taken as theoretical descriptors to establish a novel QSPR model for predicting –lgSw of all PCB congeners. The model achieved in this work contains four variables, of which r^2 = 0.9527, q^2 = 0.9490 and SD = 0.25 with large t values. In addition, the variation inflation factors （VIFs） of variables in this model are all less than 5.0, suggesting high accuracy of the –lgSw predicting model. And the results of cross-validation test and method validation also show that the model exhibits optimum stability and better predictive capability than that from the AM1 method.
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)(2003CB415002)China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.
基金funded by the 973 National Basic Research Program of China (2003CB415002)China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculations of 209 polychlorinated diphenyl ethers （PCDEs） and diphenyl ethers were carried out at the B3LYP/6-31G^＊ level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting aqueous solubility （-lgSw） of PCDEs. The model obtained in this work contains two variables： mean molecular polarizability （a） and the most positive partial charge on a hydrogen atom （qH^＋）, of which RE = 0.9606 and SD = 0.32. And the results of cross-validation test also show that the model exhibits optimum stability and better predictive power. Moreover, the predictive power of the new model is better than that of MCIs method.
基金Financial support from the Sino-Danish Center for Education and Research(SDC)the Hempel Foundation to CoaST(The Hempel Foundation Coatings Science and Technology Centre)Hempel A/S。
文摘The Hansen solubility parameters(HSP)are frequently used for solvent selection and characterization of polymers,and are directly related to the suspension behavior of pigments in solvent mixtures.The performance of currently available group contribution(GC)methods for HSP were evaluated and found to be insufficient for computer-aided product design(CAPD)of paints and coatings.A revised and,for this purpose,improved GC method is presented for estimating HSP of organic compounds,intended for organic pigments.Due to the significant limitations of GC methods,an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach.Compared to other applicable GC methods,the prediction error is reduced significantly with average absolute errors of 0.45 MPa^(1/2),1.35 MPa^(1/2),and 1.09 MPa^(1/2) for the partial dispersion(δD),polar(δP)and hydrogen-bonding(δH)solubility parameters respectively for a database of 1106 compounds.The performance for organic pigments is comparable to the overall method performance,with higher average errors forδD and lower average errors forδP andδH.
文摘In this work it presents a strategy to obtain the ozone solubility in water by gradient step method. In this methodology, the ozone in mixture with oxygen is bubbling in a reactor with distilled water at 21℃ and pH 7. The ozone concentration on gas phase is continually increased after the saturation is reached. The method proposed is faster than conventional method （isocratic method）. The solubility from the gradient method is compared with that values obtained from correlations founded in the literature.
文摘Based on the current situation of studying the thermodynamic property of Fe-C-Cr melt using the carbon saturated solubility, an experimental data treatment method of the carbon saturated solubility was put forward. With this method a linear relationship ex- pression of the carbon saturated solubility in Fe-C-Cr melt was obtained, which intercept is dependent on temperature and independent of third component [Cr], but which slope is dependent on third component [Cr] and independent of temperature. Through this expression activity interaction coefficients at different temperatures were calculated and the relationship between activity interaction coefficients and temperature is also obtained.
文摘Short Retraction NoticeThis article has been retracted to straighten the academic record. In making this decision the Editorial Board follows COPE's Retraction Guidelines. The aim is to promote the circulation of scientific research by offering an ideal research publication platform with due consideration of internationally accepted standards on publication ethics. The Editorial Board would like to extend its sincere apologies for any inconvenience this retraction may have caused. The full retraction notice in PDF is preceding the original paper, which is marked "RETRACTED".
文摘It is important to know the maximum solid solubility( C max ) of various transition metals in a metal when one designs multi component alloys. There have been several semi empirical approaches to qualitatively predict the C max , such as Darken Gurry(D G) theorem, Miedema Chelikowsky(M C) theorem, electron concentration rule and the bond parameter rule. However, they are not particularly valid for the prediction of C max . It was developed on the basis of energetics of alloys as a new method to predict C max of different transition metals in metal Ti, which can be described as a semi empirical equation using the atomic parameters, i e, electronegativity difference, atomic diameter and electron concentration. It shows that the present method can be used to explain and deduce D G theorem, M C theorem and electron concentration rule.
文摘Solubility of benzoic acid, terephthalic acid and 2,6-naphthalene dicarboxylic acid in water, acetic acid, N.N-dimethylformamide, N.N-dimethylacetamide, dimethyl sulphoxide and Ar-methyl-2-ketopyrrolidine were measured by dynamic method. The solubilities were calculated by UNIFAC group contribution method, in which new groups, BCCOOH and NCCOOH, were introduced to express the activity coefficients of aromatic acids and new interaction parameters of the new groups were expressed as the function of temperature, which were determined from the experimental data. The new interaction parameters provided good calculated result. The experimental data were also correlated with Wilson and y-h models, and results were compared with present UNIFAC model.
文摘Solubility of dimethyl-2,6-naphthalene dicarboxylate in acetic acid, N,N-dimethylfonnamide, N,N-dimethyl acetamide, dimethyl sulphoxide, and N-methyl-2-ketopyrrolidine were determined using a dynamic method. The measured systems were correlated by UNIFAC group contribution method. A new main group （aromatic ester, ACCOO） was defined to express the activity coefficients of the aromatic ester. New interaction parameters of the ACCOO group were expressed as the first-order function of temperature and were determined from the experimental data. The calculated results for the new interaction parameters were satisfactory. The measured systems were also correlated with the Wilson and 2-h models, and the results were compared with those of the UNIFAC model.
文摘The solubilities of 2-methyl-6-acetylnaphthalene (2,6-MAN) and 2-methyl-7-acetylnaphthalene (2,7-MAN) in n-heptane, n-octane, and n-dodecane were measured, respectively, from 273.15 to 319.15 K using an analytical method. On the basis of the thermodynamics theory of solid-liquid equilibrium, a model was derived to relate the solubilities with temperature. Using the least square method, the parameters of the model, the fusion enthalpies △fusH and the Margules equation coefficients A12 and A21 of 2,6-MAN and 2,7-MAN in n-heptane, n-octane, and n-dodecane-were obtained by regressing the experimental data. The average deviation of the model was 1.70%.
文摘The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropanol,n-butanol,toluene,dichloromethane,chloroform,tetrachloromethane,1,2-dichloroethane,acetone,ethyl acetate,acetonitrile,N-methylpyrrolidone(NMP),N,Ndimethylformamide dimethyl sulfoxide(DMF),dimethyl sulfoxide(DMSO).The solubility of TCDNB could be increased with increasing temperature in fifteen mono-solvents.TCDNB solubility is in the following order at 298.15 K:NMP>DMF>DMSO>toluene>acetone>ethyl acetate>dichloromethane>1,2-dich loroethane>chloroform>acetonitrile>tetrachloromethane>methanol>ethanol>n-butanol>isopropanol.The KAT-LSER model was used to investigate the solvent effect,which revealed that the hydrogen bond acidity of solvents has a greater effect on TCDNB solubility.The van't Hoff model,the modified Apelblat model,theλh model,and the non-random two liquid(NRTL)model were used to correlate the solubility of TCDNB.The calculated solubility data agreed well with the experimental data,and the modified Apelblat model fit best.Furthermore,the van't Hoff and Gibbs equations were also used to calculate the dissolution thermodynamic properties of TCDNB in various solvents.TCDNB dissolution could be an enthalpy-driven,non-spontaneous,and endothermic process in fifteen mono-solvents.The determination and fitting solubility of TCDNB,as well as the calculation of its thermodynamic properties,would be critical in the purification and crystallization of its preparation process research.
文摘The solubilities of 2-methyl-6-acetylnaphthalene 2,6-MAN and 2-methyl-7-acetylnaphthalene 2,7-MAN in n-heptane, n-octane, and n-dodecane were measured, respectively, from 273.15 to 319.15K using an analytical method. On the basis of the thermodynamics theory of solid-liquid equilibrium, a model was derived to relate the solubilities with temperature. Using the least square method, the parameters of the model, the fusion enthalpies ?fusH and the Margules equation coefficients A12 and A21 of 2,6-MAN and 2,7-MAN in n-heptane, n-octane, and n-dodecane—were obtained by regressing the experimental data. The average deviation of the model was 1.70%.
文摘The solubility of alloxazine in aqueous solution at pH 4 (10–4 molar HCl) and pH 10 (10–4 molar NaOH) at room temperature is determined by absorption spectroscopic characterization. Knowledge of the solubility is needed for sample preparation and quantitative spectroscopic solution characterization. Samples of different in-weight concentration were prepared and absorption spectra were measured versus storage time. The solubility limit concentration Csol was determined by the crossing point of the linearized absorption coefficient dependences on in-weight preparation concentration below and above the solubility limit. Values of Csol= 9.05 ± 1 μM and 14.5 ± 1 μM were determined for alloxazine in aqueous solution at pH 4 and pH 10, respectively.
文摘Based on the principle of energy change of alloy formation, the rules for the maximum solid solubility ( C max ) of various transition metals in the metals Ti, Zr and Hf were studied. It is deduced that the C max of transition metals in the metals Ti, Zr and Hf can be described as a semi empirical equation using three atomic parameters, i.e., electronegativity difference, atomic diameter and electron concentration. From the equation analysis by using experimental data, it shows that atomic size parameter and electronegativity difference are the main factors that affect the C max of the transition metals in the metals Ti, Zr and Hf while electron concentration parameter has the smallest effect on C max .
基金Supported by High-end Talent Project of Hebei ProvinceTangshan Talent Funding Project(B202302006).
文摘[Objectives]This study was conducted to investigate the physicochemical and functional properties of soluble dietary fiber(SDF)from apple pomace.[Methods]Soluble dietary fiber(SDF)from apple pomace was extracted by direct water extraction(W),lactic acid bacteria fermentation(F)and steam explosion(SE)respectively,and the extraction methods and physicochemical and functional characteristics were compared and analyzed.[Results]The solubility,water holding capacities,oil holding capacities and swelling capacities of W-SDF,F-SDF and SE-SDF were(2.13,3.95 and 5.13 g/g),(9.02,13.75 and 15.88 g/g),(2.13,4.08 and 5.11 g/g),and(10.82,14.03 and 15.77 ml/g),respectively.Their emulsifying activity,emulsifying stability and least gelation concentration were(30.28,47.95 and 58.72 ml/100 ml),(37.88,45.25 and 57.13 ml/100 ml),and(12.11,11.25 and 9.87%),respectively.The adsorption capacities of W-SDF,F-SDF and SE-SDF for heavy metals(Pb,As and Cu)in the intestinal environment(pH 7)were(162.7,183.5 and 197.3μmol/g),(132.8,156.7 and 168.9μmol/g),and(57.2,63.5 and 89.2μmol/g)respectively.In the gastric environment(pH 2),they were(72.8,110.5,138.9μmol/g),(82.1,112.5,135.7μmol/g),and(38.9,42.7,55.1μmol/g)respectively.[Conclusions]The study can provide a theoretical basis for functional modification and comprehensive utilization of dietary fiber from apple pomace.
基金the National Natural Science Foundation of China and PetroChina for the support of a joint project on multiscale methodologies(No.20490204)the National Natural Science Foundation of China(Grant No.50703011)Program for Changjiang Scholars and Innovative Research Team in University and the 111 Project(No.B08021).
文摘The solubility of CO_(2) in solid-state PET was measured using a pressure-decay method.In order to calculate the solubility of CO_(2) in the amorphous region of PET,the crystallinity of solid state PET dissolved in CO_(2) at different pressures and temperatures was measured by differential scanning calorimetry(DSC).The solubility increases with increasing pressure and it follows a linear relationship and obeys Henry’s law when the pressure is below 8 MPa.The effect of temperature on solubility is weak and the solubilities at different temperatures are almost the same under low pressures.At higher pressure,the solubility decreases with an increase in temperature.The solubility of CO_(2) in the amorphous region of PET at 373.15 K,398.15 K and 423.15 K was correlated with the Sanchez-Lacombe equation of state with a maximal correlation error of 6.69%.
基金the National Key Technologies R&D Program during the 11th Five-Year Plan period of China (2006BAD10B02)the National Natural Science Foundation of China (39870433,30270769)
文摘The study discussed the rapid method to test and predict the longevity of controlled release fertilizers （CRFs） coated by water soluble resin by using the short-term leaching under higher temperature. Pure water dissolving incubation and higher temperature leaching were used to study the patterns of the nutrient release of the CRFs. The correlation analysis between the days at 25℃ and the hours at 80℃ of Trincote 1 and Trincote 2 for the same cumulative release rates were conducted. Patterns of cumulative nutrient release curve followed one factor quadratic regression equation at each given temperatures, and each of relative coefficient was bigger than 0.995. As the temperature increased, nutrients release of the CRFs increased. The longevity of resin coated CRFs were predicted by use of both the cumulative nutrients release equation at 80℃ and the regression equation of release time needed for the same cumulative release rates between 25 and 80℃. There were only 0.3-6.9% relative errors between the tested longevity and predicted one. In conclusion, the longevity of resin coated CRFs could be predicted more quickly and precisely by use of the higher temperature short-term leaching method than that of the traditional differential release rate. The longevity of resin coated CRF could be rapidly and precisely predicted in a few hours by application of the higher temperature shortterm leaching method.
文摘Water soluble core has been widely used in manufacturing complex metal components with hollow configurations or internal channels;however,the soluble core can absorb water easily from the air at room temperature.To improve the humidity resistance of the water soluble core and optimize the process parameters applied in manufacturing of the water soluble core,a precipitation method and a two-level-three-full factorial central composite design were used,respectively.The properties of the cores treated by the precipitation method were compared with that without any treatment.Through a systematical study by means of both an environmental scanning electron microscope(ESEM) and an energy dispersive X-ray(EDX) analyzer,the results indicate that the hygroscopicity can be reduced by 20% and the obtained optimal process conditions for three critical control factors affecting the hygroscopicity are 0.2 g·mL-1 calcium chloride concentration,4% water concentration and 0 min ignition time.The porous surface coated by calcium chloride and the high humidity resistance products generated in the precipitation reaction between calcium chloride and potassium carbonate may contribute to the lower hygroscopicity.
文摘This paper suggests a systematic method based on supersymmetric quantum mechanics for generating conditionally exactly soluble potentials, and uses the variational supersymmetric WKB method to obtain the approximate values of the energy spectrum of the whole class.
