The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
Exploring the production and application of clean energy has always been the core of sustainable development.As a clean and sustainable technology,electrocatalysis has been receiving widespread attention.It is crucial...Exploring the production and application of clean energy has always been the core of sustainable development.As a clean and sustainable technology,electrocatalysis has been receiving widespread attention.It is crucial to achieve efficient,stable and cheap electrocatalysts.However,the traditional“trial and error”method is time-consuming,laborious and costly.In recent years,with the significant increase in computing power,computations have played an important role in electrocatalyst design.Nevertheless,it is still difficult to search for advanced electrocatalysts in the vast chemical space through traditional density functional theory(DFT)computations.Fortunately,the development of machine learning and interdisciplinary integration will inject new impetus into targeted design of electrocatalysts.Machine learning is able to predict electrochemical performances with an accuracy close to DFT.Here we provide an overview of the application of machine learning in electrocatalyst design,including the prediction of structure,thermodynamic properties and kinetic barriers.We also discuss the potential of explicit solvent model combined with machine learning molecular dynamics in this field.Finally,the favorable circumstances and challenges are outlined for the future development of machine learning in electrocatalysis.The studies on electrochemical processes by machine learning will further realize targeted design of high-efficiency electrocatalysts.展开更多
AB-8 resin was used as an adsorbent for the removal of trans-1,2-cyclohexandiol(CHD) from aqueous solutions.Batch experiments were carried out to investigate the effect of contact time and temperature on sorption effi...AB-8 resin was used as an adsorbent for the removal of trans-1,2-cyclohexandiol(CHD) from aqueous solutions.Batch experiments were carried out to investigate the effect of contact time and temperature on sorption efficiency.The adsorptive thermodynamic properties and kinetics of CHD from water onto AB-8 resin were studied.The Langmuir and Freundlich isotherm models were employed to discuss the adsorption behavior.Thermodynamic parameters such as G,H and S were calculated.The results indicate that the equilibrium data are perfectly represented by Langmuir isotherm model.Thermodynamic study reveals that it is an exothermic process in nature and mainly physical adsorption enhanced by chemisorption with a decrease of entropy process.The kinetics of CHD adsorption is well described by the pseudo second-order model.The adsorbed CHD can be eluted from AB-8 resin by 5% ethanol aqueous solution with 100% elution percentage.展开更多
The simplest equation of state that can be applied to calculate the thermodynamic properties of gases is the virial equation with the second coefficient B. The probability of applying the one-coefficient equation Z = ...The simplest equation of state that can be applied to calculate the thermodynamic properties of gases is the virial equation with the second coefficient B. The probability of applying the one-coefficient equation Z = exp(A/V) for the calculation of compressibility factor at critical temperature of gases and gas mixtures is investigated. It was verified that the one-coefficient equation of state can be applied to calculated the thermodynamic properties for both normal and strongly polar gases and gas mixtures.展开更多
The lattice parameters, elastic constants, cohesive energy, structural energy differences, as well as the properties of point defects and planar defects of hexagonal closepacked yttrium （hcpY） have been studied with...The lattice parameters, elastic constants, cohesive energy, structural energy differences, as well as the properties of point defects and planar defects of hexagonal closepacked yttrium （hcpY） have been studied with ab initio density functional theory for constructing an ex tensive database. Based on an analytical bondorder poial scheme, empirical manybody interatomic potential for hcpY has been developed. The model is fitted to some properties of Y, e.g., the lattice parameters, elastic constants, bulk modulus, cohesive energy, vacancy formation energy, and the structural energy differences. The present potential has ability to reproduce defect properties including the selfinterstitial atoms formation energies, vacancy formation energy, divacancy binding energy, as well as the bulk properties and the thermal dynamic properties.展开更多
The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （...The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （GULP）. The phonon dispersion curves and the corresponding density of state （PDOS） in this work are consistent with the experimental data and other theoretical results. The transverse optical （TO） and longitudinal optical （LO） mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.展开更多
The parameter identification model of largr scale chromatography separation process is proposed. The Phase equilibrium constants and lumped mass transfer coefficients of sugar and reducing sugar adsorption on D1, D2 a...The parameter identification model of largr scale chromatography separation process is proposed. The Phase equilibrium constants and lumped mass transfer coefficients of sugar and reducing sugar adsorption on D1, D2 and D3 resins as well as the axial dispersion coefficients of the fluid through packed columns are determined by means of the pulse-response experiment technique with an inert substance as a tracer and the chromatography measuring technique. The elution curve calculated from these parameters is good agreement with the experimental elution curve. The sensitivity analysis of these parameters is carried out, and the ressult shows that the elation curves of chromatography separation are more sensitive to the variations Of the Phase equilibrium relationship than to the variation of the axial dispersion as well as the lumped mass transfer coefficients.展开更多
In this work,the dynamics and operation of the totally reboiled reactive distillation columns are visualized in terms of transfer function based process models.This kind of processes is found to be characterized by un...In this work,the dynamics and operation of the totally reboiled reactive distillation columns are visualized in terms of transfer function based process models.This kind of processes is found to be characterized by underdamped step responses due to the special topological configuration and the intricate interplay between the reaction operation and the separation operation involved.The under-dampness can be substantially alleviated through the tight inventory control of bottom reboiler and this presents beneficial effects to process dynamics and operation.Two totally reboiled reactive distillation columns,separating,respectively,a hypothetical synthesis reaction from reactants A and B to product C,and a real decomposition reaction from 1,4-butanediol to tetrahydrofuran and water,are employed to demonstrate these uncommon behaviors.The results obtained give full support to the above qualitative interpretation.Despite the strong influences of reaction kinetics and thermodynamic properties of the reacting mixtures,the totally reboiled reactive distillation columns are generally considered to present such unique behaviors and require tight inventory control of bottom reboiler to facilitate their control system development.展开更多
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
文摘Exploring the production and application of clean energy has always been the core of sustainable development.As a clean and sustainable technology,electrocatalysis has been receiving widespread attention.It is crucial to achieve efficient,stable and cheap electrocatalysts.However,the traditional“trial and error”method is time-consuming,laborious and costly.In recent years,with the significant increase in computing power,computations have played an important role in electrocatalyst design.Nevertheless,it is still difficult to search for advanced electrocatalysts in the vast chemical space through traditional density functional theory(DFT)computations.Fortunately,the development of machine learning and interdisciplinary integration will inject new impetus into targeted design of electrocatalysts.Machine learning is able to predict electrochemical performances with an accuracy close to DFT.Here we provide an overview of the application of machine learning in electrocatalyst design,including the prediction of structure,thermodynamic properties and kinetic barriers.We also discuss the potential of explicit solvent model combined with machine learning molecular dynamics in this field.Finally,the favorable circumstances and challenges are outlined for the future development of machine learning in electrocatalysis.The studies on electrochemical processes by machine learning will further realize targeted design of high-efficiency electrocatalysts.
文摘AB-8 resin was used as an adsorbent for the removal of trans-1,2-cyclohexandiol(CHD) from aqueous solutions.Batch experiments were carried out to investigate the effect of contact time and temperature on sorption efficiency.The adsorptive thermodynamic properties and kinetics of CHD from water onto AB-8 resin were studied.The Langmuir and Freundlich isotherm models were employed to discuss the adsorption behavior.Thermodynamic parameters such as G,H and S were calculated.The results indicate that the equilibrium data are perfectly represented by Langmuir isotherm model.Thermodynamic study reveals that it is an exothermic process in nature and mainly physical adsorption enhanced by chemisorption with a decrease of entropy process.The kinetics of CHD adsorption is well described by the pseudo second-order model.The adsorbed CHD can be eluted from AB-8 resin by 5% ethanol aqueous solution with 100% elution percentage.
文摘The simplest equation of state that can be applied to calculate the thermodynamic properties of gases is the virial equation with the second coefficient B. The probability of applying the one-coefficient equation Z = exp(A/V) for the calculation of compressibility factor at critical temperature of gases and gas mixtures is investigated. It was verified that the one-coefficient equation of state can be applied to calculated the thermodynamic properties for both normal and strongly polar gases and gas mixtures.
文摘The lattice parameters, elastic constants, cohesive energy, structural energy differences, as well as the properties of point defects and planar defects of hexagonal closepacked yttrium （hcpY） have been studied with ab initio density functional theory for constructing an ex tensive database. Based on an analytical bondorder poial scheme, empirical manybody interatomic potential for hcpY has been developed. The model is fitted to some properties of Y, e.g., the lattice parameters, elastic constants, bulk modulus, cohesive energy, vacancy formation energy, and the structural energy differences. The present potential has ability to reproduce defect properties including the selfinterstitial atoms formation energies, vacancy formation energy, divacancy binding energy, as well as the bulk properties and the thermal dynamic properties.
基金supported by the National Natural Science Foundation of China under Grant No.10576020
文摘The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （GULP）. The phonon dispersion curves and the corresponding density of state （PDOS） in this work are consistent with the experimental data and other theoretical results. The transverse optical （TO） and longitudinal optical （LO） mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.
文摘The parameter identification model of largr scale chromatography separation process is proposed. The Phase equilibrium constants and lumped mass transfer coefficients of sugar and reducing sugar adsorption on D1, D2 and D3 resins as well as the axial dispersion coefficients of the fluid through packed columns are determined by means of the pulse-response experiment technique with an inert substance as a tracer and the chromatography measuring technique. The elution curve calculated from these parameters is good agreement with the experimental elution curve. The sensitivity analysis of these parameters is carried out, and the ressult shows that the elation curves of chromatography separation are more sensitive to the variations Of the Phase equilibrium relationship than to the variation of the axial dispersion as well as the lumped mass transfer coefficients.
基金Supported by The National Natural Science Foundation of China(21076015,21376018,and 21576014)The Fundamental Research Funds for the Central Universities(ZY1503)
文摘In this work,the dynamics and operation of the totally reboiled reactive distillation columns are visualized in terms of transfer function based process models.This kind of processes is found to be characterized by underdamped step responses due to the special topological configuration and the intricate interplay between the reaction operation and the separation operation involved.The under-dampness can be substantially alleviated through the tight inventory control of bottom reboiler and this presents beneficial effects to process dynamics and operation.Two totally reboiled reactive distillation columns,separating,respectively,a hypothetical synthesis reaction from reactants A and B to product C,and a real decomposition reaction from 1,4-butanediol to tetrahydrofuran and water,are employed to demonstrate these uncommon behaviors.The results obtained give full support to the above qualitative interpretation.Despite the strong influences of reaction kinetics and thermodynamic properties of the reacting mixtures,the totally reboiled reactive distillation columns are generally considered to present such unique behaviors and require tight inventory control of bottom reboiler to facilitate their control system development.
