The conventional Rackett model for predicting liquid molar volume has been modified to cater for the effect of molar composition of the Deep Eutectic Solvents(DES). The experimental molar volume data for a group of co...The conventional Rackett model for predicting liquid molar volume has been modified to cater for the effect of molar composition of the Deep Eutectic Solvents(DES). The experimental molar volume data for a group of commonly used DES has been used for optimizing the improved model. The data involved different molar compositions of each DES. The validation of the new model was performed on another set of DESs. The average relative deviation of the model on the training and validation datasets was approximately 0.1% while the Rackett model gave a relative deviation of more than 1.6%. The modified model deals with variations in DES molar composition and temperature in a more consistent way than the original Rackett model which exhibits monotonic performance degradation as temperature moves away from reference conditions. Having the composition of the DES as a model variable enhances the practical utilization of the predicting model in diverse design and process simulation applications.展开更多
Densities(ρ) and dynamic viscosities(η) for three binary mixtures of n-decane with 1-pentanol,1-hexanol and1-heptanol are presented at temperatures from 293.15 to 363.15 K and atmospheric pressure over the entire co...Densities(ρ) and dynamic viscosities(η) for three binary mixtures of n-decane with 1-pentanol,1-hexanol and1-heptanol are presented at temperatures from 293.15 to 363.15 K and atmospheric pressure over the entire composition range.The density and viscosity are measured using a vibrating tube densimeter and a cylindrical Couette type rotating viscometer,respectively.Excess molar volumes(V^E),viscosity deviations(△η) and excess Gibbs energy of activation of viscous flow(△G^(*E)) are calculated from the experimental measurements.Intermolecular and structural interactions are indicated by the sign and magnitude of these properties.Partial molar volumes and infinity dilution molar partial volumes are also calculated for each binary system.These results are correlated using Redlich-Kister type equations.展开更多
A density functional theory （DFT） study has been carried out for [Zn-1AI（OH2）n＋6（OH）2n-2]^3＋ （n=3-6） and [Znn-1AI（OH2）2n-2（OH）2n-2]^3＋ （n = 7） clusters, which include the basic structural information ...A density functional theory （DFT） study has been carried out for [Zn-1AI（OH2）n＋6（OH）2n-2]^3＋ （n=3-6） and [Znn-1AI（OH2）2n-2（OH）2n-2]^3＋ （n = 7） clusters, which include the basic structural information of the brucite-like lattice structure of Zn/Al layered double hydroxides （LDHs） with Zn/AI molar ratio （R） in the range 2-6, in order to understand the effect of the Zn/Al ratio on the structure and stability of binary Zn/Al LDHs. Based on systematic calculations of the geometric parameters and formation energies of the cluster models, it was found that it is possible for Zn^2＋ and Al^3＋ cations to replace Mg^2＋ isomorphously in the brucite-like structure with different R values, resulting in differences in microstructure of the clusters and unit cell parameter a of the Zn/Al LDHs. Analysis of the geometry and bonding around the trivalent Al^3＋ or divalent Zn^2＋ cations reveals that Al^3＋ plays a more significant role than Zn^2＋ in determining the microstructure properties, formation and bonding stability of the corresponding ZnRAl clusters when R〈5, while the influence of Zn^2＋ becomes the dominant factor in the case of R〉 5. These findings are in good agreement with experiments. This work provides a detailed electronic-level understanding of how the composition of cations affects the microstructure and stability of Zn-containing binary LDH layers.展开更多
基金Supported by Sultan Qaboos University,Petroleum and Chemical Engineering Department,Muscat Oman
文摘The conventional Rackett model for predicting liquid molar volume has been modified to cater for the effect of molar composition of the Deep Eutectic Solvents(DES). The experimental molar volume data for a group of commonly used DES has been used for optimizing the improved model. The data involved different molar compositions of each DES. The validation of the new model was performed on another set of DESs. The average relative deviation of the model on the training and validation datasets was approximately 0.1% while the Rackett model gave a relative deviation of more than 1.6%. The modified model deals with variations in DES molar composition and temperature in a more consistent way than the original Rackett model which exhibits monotonic performance degradation as temperature moves away from reference conditions. Having the composition of the DES as a model variable enhances the practical utilization of the predicting model in diverse design and process simulation applications.
基金Supported by the National Council of Science and Technology(CONACyT)(SEP-2004-C01-47817)
文摘Densities(ρ) and dynamic viscosities(η) for three binary mixtures of n-decane with 1-pentanol,1-hexanol and1-heptanol are presented at temperatures from 293.15 to 363.15 K and atmospheric pressure over the entire composition range.The density and viscosity are measured using a vibrating tube densimeter and a cylindrical Couette type rotating viscometer,respectively.Excess molar volumes(V^E),viscosity deviations(△η) and excess Gibbs energy of activation of viscous flow(△G^(*E)) are calculated from the experimental measurements.Intermolecular and structural interactions are indicated by the sign and magnitude of these properties.Partial molar volumes and infinity dilution molar partial volumes are also calculated for each binary system.These results are correlated using Redlich-Kister type equations.
基金supported by the National Natural Science Foundation of China and the Program for Changjiang Scholars and Innovative Research Teams in Universities (Grant No.IRT0406)
文摘A density functional theory （DFT） study has been carried out for [Zn-1AI（OH2）n＋6（OH）2n-2]^3＋ （n=3-6） and [Znn-1AI（OH2）2n-2（OH）2n-2]^3＋ （n = 7） clusters, which include the basic structural information of the brucite-like lattice structure of Zn/Al layered double hydroxides （LDHs） with Zn/AI molar ratio （R） in the range 2-6, in order to understand the effect of the Zn/Al ratio on the structure and stability of binary Zn/Al LDHs. Based on systematic calculations of the geometric parameters and formation energies of the cluster models, it was found that it is possible for Zn^2＋ and Al^3＋ cations to replace Mg^2＋ isomorphously in the brucite-like structure with different R values, resulting in differences in microstructure of the clusters and unit cell parameter a of the Zn/Al LDHs. Analysis of the geometry and bonding around the trivalent Al^3＋ or divalent Zn^2＋ cations reveals that Al^3＋ plays a more significant role than Zn^2＋ in determining the microstructure properties, formation and bonding stability of the corresponding ZnRAl clusters when R〈5, while the influence of Zn^2＋ becomes the dominant factor in the case of R〉 5. These findings are in good agreement with experiments. This work provides a detailed electronic-level understanding of how the composition of cations affects the microstructure and stability of Zn-containing binary LDH layers.
