The ion transfer reaction of 2-benzoylpyridine-thiosemicarbazone (HL), which has antimicrobial and antifungal properties and anticancer activity, has been studied to determine its lipophilicity by cyclic voltammetry a...The ion transfer reaction of 2-benzoylpyridine-thiosemicarbazone (HL), which has antimicrobial and antifungal properties and anticancer activity, has been studied to determine its lipophilicity by cyclic voltammetry at the water/1,2-dichloroethane (1,2-DCE) interface. The physicochemical parameters such as standard partition coefficient (lgPI)andthestandardGibbsenergyoftransfer("G0tr,,wI "o)oftheprotonatedformoftheligandwere measured asa function of pH in aqueous phase. The protonated form of the ligand exhibited reversible or quasi-reversible voltammograms at the1,2-DCEintherangeofpH1-5.Theprotonationconstantsoftheligand,pKa1andpKa2,weredeterminedspectrophotometrically and were found to be 12.14 and 3.24, respectively. The standard Gibbs energy of transfer ("G0tr,,wN" o) and the partition coefficient of neutral species (lgPN) were also determined by the shake-flask method. The standard Gibbs energy of transfer of this compound across the water/1,2-DCE interface was evaluated as the quantitative measure of its lipophilicity. The difference between lgPI and lgPN was related to the degree of charge delocalization and was used to evaluate qualitatively the lipophilicity of the ligand.展开更多
Gas–liquid two-phase flow abounds in industrial processes and facilities. Identification of its flow pattern plays an essential role in the field of multiphase flow measurement. A bluff body was introduced in this s...Gas–liquid two-phase flow abounds in industrial processes and facilities. Identification of its flow pattern plays an essential role in the field of multiphase flow measurement. A bluff body was introduced in this study to recognize gas–liquid flow patterns by inducing fluid oscillation that enlarged differences between each flow pattern. Experiments with air–water mixtures were carried out in horizontal pipelines at ambient temperature and atmospheric pressure. Differential pressure signals from the bluff-body wake were obtained in bubble, bubble/plug transitional, plug, slug, and annular flows. Utilizing the adaptive ensemble empirical mode decomposition method and the Hilbert transform, the time–frequency entropy S of the differential pressure signals was obtained. By combining S and other flow parameters, such as the volumetric void fraction β, the dryness x, the ratio of density φ and the modified fluid coefficient ψ, a new flow pattern map was constructed which adopted S（1–x）φ and （1–β）ψ as the vertical and horizontal coordinates, respectively. The overall rate of classification of the map was verified to be 92.9% by the experimental data. It provides an effective and simple solution to the gas–liquid flow pattern identification problems.展开更多
Numerical simulations of gas–liquid two-phase flow and alumina transport process in an aluminum reduction cell were conducted to investigate the effects of anode configurations on the bath flow, gas volume fraction a...Numerical simulations of gas–liquid two-phase flow and alumina transport process in an aluminum reduction cell were conducted to investigate the effects of anode configurations on the bath flow, gas volume fraction and alumina content distributions. An Euler–Euler two-fluid model was employed coupled with a species transport equation for alumina content. Three different anode configurations such as anode without a slot, anode with a longitudinal slot and anode with a transversal slot were studied in the simulation. The simulation results clearly show that the slots can reduce the bath velocity and promote the releasing of the anode gas, but can not contribute to the uniformity of the alumina content. Comparisons of the effects between the longitudinal and transversal slots indicate that the longitudinal slot is better in terms of gas–liquid flow but is disadvantageous for alumina mixing and transport process due to a decrease of anode gas under the anode bottom surface. It is demonstrated from the simulations that the mixing and transfer characteristics of alumina are controlled to great extent by the anode gas forces while the electromagnetic forces(EMFs) play the second role.展开更多
Molecular dynamics simulations are performed to observe the evolutions of 512 and 51262 cage-like water clusters filled with or without a methane molecule immersed in bulk liquid water at 250 K and 230 K. The lifetime...Molecular dynamics simulations are performed to observe the evolutions of 512 and 51262 cage-like water clusters filled with or without a methane molecule immersed in bulk liquid water at 250 K and 230 K. The lifetimes of these clusters are calculated according to their Lindemann index δ (t) using the criteria of δ≥0.07. For both the filled and empty clusters, we find the dynamics of bulk water determines the lifetimes of cage-like water clusters, and that the lifetime of 512 62 cage-like cluster is the same as that of 512 cage-like cluster. Although the methane molecule indeed makes the filled cage-like cluster more stable than the empty one, the empty cage-like cluster still has chance to be long-lived compared with the filled clusters. These observations support the labile cluster hypothesis on the formation mechanisms of gas hydrates.展开更多
During the electromagnetic railgun launch process,high temperature and high current conditions can lead to armature wear,affecting armature/rail contact and degrading launch performance.This paper starts with the anal...During the electromagnetic railgun launch process,high temperature and high current conditions can lead to armature wear,affecting armature/rail contact and degrading launch performance.This paper starts with the analysis of the metal liquid film formation at the armature/rail contact interface.1D and 3D models are developed based on the characteristic relational equation obtained from the melt liquid film model.These models incorporate thermodynamic equilibrium phase diagram,transient heat and mass transfer model,copper-aluminum alloy reaction model,nonlinear electrical conductivity relational equation and nonlinear thermal conductivity relational equation to analyze the temperature distribution and copper-aluminum intermetallic compounds(Cu-Al IMCs)formation in the melt liquid film.The wear mechanism and influence law of armature are explained in detail from different perspectives to un-derstand and predict the transition and gouging phenomena at the contact interface.The model's validity is confirmed by the results of electromagnetic launch experiments,providing insights for future structure design and material selection of the armature and rail.展开更多
基金the Scientific Research Projects (BAP) of Selcuk University, Turkey (2003/151).
文摘The ion transfer reaction of 2-benzoylpyridine-thiosemicarbazone (HL), which has antimicrobial and antifungal properties and anticancer activity, has been studied to determine its lipophilicity by cyclic voltammetry at the water/1,2-dichloroethane (1,2-DCE) interface. The physicochemical parameters such as standard partition coefficient (lgPI)andthestandardGibbsenergyoftransfer("G0tr,,wI "o)oftheprotonatedformoftheligandwere measured asa function of pH in aqueous phase. The protonated form of the ligand exhibited reversible or quasi-reversible voltammograms at the1,2-DCEintherangeofpH1-5.Theprotonationconstantsoftheligand,pKa1andpKa2,weredeterminedspectrophotometrically and were found to be 12.14 and 3.24, respectively. The standard Gibbs energy of transfer ("G0tr,,wN" o) and the partition coefficient of neutral species (lgPN) were also determined by the shake-flask method. The standard Gibbs energy of transfer of this compound across the water/1,2-DCE interface was evaluated as the quantitative measure of its lipophilicity. The difference between lgPI and lgPN was related to the degree of charge delocalization and was used to evaluate qualitatively the lipophilicity of the ligand.
基金Project(51576213)supported by the National Natural Science Foundation of ChinaProject(2015RS4015)supported by the Hunan Scientific Program,ChinaProject(2016zzts323)supported by the Innovation Project of Central South University,China
文摘Gas–liquid two-phase flow abounds in industrial processes and facilities. Identification of its flow pattern plays an essential role in the field of multiphase flow measurement. A bluff body was introduced in this study to recognize gas–liquid flow patterns by inducing fluid oscillation that enlarged differences between each flow pattern. Experiments with air–water mixtures were carried out in horizontal pipelines at ambient temperature and atmospheric pressure. Differential pressure signals from the bluff-body wake were obtained in bubble, bubble/plug transitional, plug, slug, and annular flows. Utilizing the adaptive ensemble empirical mode decomposition method and the Hilbert transform, the time–frequency entropy S of the differential pressure signals was obtained. By combining S and other flow parameters, such as the volumetric void fraction β, the dryness x, the ratio of density φ and the modified fluid coefficient ψ, a new flow pattern map was constructed which adopted S（1–x）φ and （1–β）ψ as the vertical and horizontal coordinates, respectively. The overall rate of classification of the map was verified to be 92.9% by the experimental data. It provides an effective and simple solution to the gas–liquid flow pattern identification problems.
基金Project(2010AA065201)supported by the High Technology Research and Development Program of ChinaProject(2013zzts038)supported by the Fundamental Research Funds for the Central Universities of ChinaProject(ZB2011CBBCe1)supported by the Major Program for Aluminum Corporation of China Limited,China
文摘Numerical simulations of gas–liquid two-phase flow and alumina transport process in an aluminum reduction cell were conducted to investigate the effects of anode configurations on the bath flow, gas volume fraction and alumina content distributions. An Euler–Euler two-fluid model was employed coupled with a species transport equation for alumina content. Three different anode configurations such as anode without a slot, anode with a longitudinal slot and anode with a transversal slot were studied in the simulation. The simulation results clearly show that the slots can reduce the bath velocity and promote the releasing of the anode gas, but can not contribute to the uniformity of the alumina content. Comparisons of the effects between the longitudinal and transversal slots indicate that the longitudinal slot is better in terms of gas–liquid flow but is disadvantageous for alumina mixing and transport process due to a decrease of anode gas under the anode bottom surface. It is demonstrated from the simulations that the mixing and transfer characteristics of alumina are controlled to great extent by the anode gas forces while the electromagnetic forces(EMFs) play the second role.
基金supported by the National Natural Science Foundation of China(Grant No.40102005 and No.49725205).
文摘Molecular dynamics simulations are performed to observe the evolutions of 512 and 51262 cage-like water clusters filled with or without a methane molecule immersed in bulk liquid water at 250 K and 230 K. The lifetimes of these clusters are calculated according to their Lindemann index δ (t) using the criteria of δ≥0.07. For both the filled and empty clusters, we find the dynamics of bulk water determines the lifetimes of cage-like water clusters, and that the lifetime of 512 62 cage-like cluster is the same as that of 512 cage-like cluster. Although the methane molecule indeed makes the filled cage-like cluster more stable than the empty one, the empty cage-like cluster still has chance to be long-lived compared with the filled clusters. These observations support the labile cluster hypothesis on the formation mechanisms of gas hydrates.
文摘During the electromagnetic railgun launch process,high temperature and high current conditions can lead to armature wear,affecting armature/rail contact and degrading launch performance.This paper starts with the analysis of the metal liquid film formation at the armature/rail contact interface.1D and 3D models are developed based on the characteristic relational equation obtained from the melt liquid film model.These models incorporate thermodynamic equilibrium phase diagram,transient heat and mass transfer model,copper-aluminum alloy reaction model,nonlinear electrical conductivity relational equation and nonlinear thermal conductivity relational equation to analyze the temperature distribution and copper-aluminum intermetallic compounds(Cu-Al IMCs)formation in the melt liquid film.The wear mechanism and influence law of armature are explained in detail from different perspectives to un-derstand and predict the transition and gouging phenomena at the contact interface.The model's validity is confirmed by the results of electromagnetic launch experiments,providing insights for future structure design and material selection of the armature and rail.
