We compare the results of some perturbative quantum dissipation approaches to the exact linear absorption of two state systems. The considered approximate methods are the so-called complete second-order quantum dissip...We compare the results of some perturbative quantum dissipation approaches to the exact linear absorption of two state systems. The considered approximate methods are the so-called complete second-order quantum dissipation theories, in either the chronological ordering prescription or the correlated driving-dissipation form. Analytical results can be derived for the linear absorption of two-state systems. Assessments on their applicability are then made by comparison to the exact results.展开更多
Based on the Danckwerts surface renewal model, a simple explicit expression of the enhancement factor in ozone absorption with a first order ozone self-decomposition and parallel second order ozonation reactions has b...Based on the Danckwerts surface renewal model, a simple explicit expression of the enhancement factor in ozone absorption with a first order ozone self-decomposition and parallel second order ozonation reactions has been derived. The results are compared with our previous work based on the film theory. The 2,4-dichlorophenol destruction rate by ozonation is predicted using the enhancement factor model in this paper.展开更多
The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient a...The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.展开更多
Using density functional theory （DFT）, the thermodynamic parameters of the CO2 absorp-tion into the aqueous solution of the aliphatic amines including some alkylamines, alka-nolamines, diamines and a type of aminoam...Using density functional theory （DFT）, the thermodynamic parameters of the CO2 absorp-tion into the aqueous solution of the aliphatic amines including some alkylamines, alka-nolamines, diamines and a type of aminoamide were calculated. The geometry optimiza-tion and the calculation of vibrational frequencies in the gas phase were performed at the B3LYP/6-311＋ G（d,p） level of theory. Moreover, the standard solvation free energies of the studied species were computed upon the solution phase optimized geometries through the latest continuum solvation model （SMD/IEF-PCM） at the HF/6-31G（d） level of theory. With this approach, two important properties of the CO2 absorption into the aqueous so-lutions of the studied amines were evaluated： the acid dissociation constant （pKa） of the parent amines and the standard enthalpy change （ΔH^φabs） related to the CO2 absorption process. A roughly linear relationship was observed between pKa and ΔH^φabs. This finding suggests that a raise in the basicity of an amine leads to an increase in the heat released in CO2 absorption and consequently in the required energy for the regeneration of amine.展开更多
文摘We compare the results of some perturbative quantum dissipation approaches to the exact linear absorption of two state systems. The considered approximate methods are the so-called complete second-order quantum dissipation theories, in either the chronological ordering prescription or the correlated driving-dissipation form. Analytical results can be derived for the linear absorption of two-state systems. Assessments on their applicability are then made by comparison to the exact results.
基金Supported by the China Scholarship Council and Guangdong Provincial Natural Science Foundation of China(No.950215).
文摘Based on the Danckwerts surface renewal model, a simple explicit expression of the enhancement factor in ozone absorption with a first order ozone self-decomposition and parallel second order ozonation reactions has been derived. The results are compared with our previous work based on the film theory. The 2,4-dichlorophenol destruction rate by ozonation is predicted using the enhancement factor model in this paper.
基金Project(50474051) supported by the National Natural Science Foundation of China
文摘The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.
文摘Using density functional theory （DFT）, the thermodynamic parameters of the CO2 absorp-tion into the aqueous solution of the aliphatic amines including some alkylamines, alka-nolamines, diamines and a type of aminoamide were calculated. The geometry optimiza-tion and the calculation of vibrational frequencies in the gas phase were performed at the B3LYP/6-311＋ G（d,p） level of theory. Moreover, the standard solvation free energies of the studied species were computed upon the solution phase optimized geometries through the latest continuum solvation model （SMD/IEF-PCM） at the HF/6-31G（d） level of theory. With this approach, two important properties of the CO2 absorption into the aqueous so-lutions of the studied amines were evaluated： the acid dissociation constant （pKa） of the parent amines and the standard enthalpy change （ΔH^φabs） related to the CO2 absorption process. A roughly linear relationship was observed between pKa and ΔH^φabs. This finding suggests that a raise in the basicity of an amine leads to an increase in the heat released in CO2 absorption and consequently in the required energy for the regeneration of amine.
