高光华
化工热力学，纳米及复合材料工程
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 姓名：高光华
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学术头衔：
博士生导师
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学科领域：
应用数学
 研究兴趣：化工热力学，纳米及复合材料工程
1970年清华大学化学工程系本科毕业，1981年于清华大学化工系获硕士学位。1993年获法国波城大学科学博士学位。 自1970年起，高光华教授一直在清华大学化学工程系从事教学和科研工作，并于1996年晋升为教授。 1998年担任博士生导师。1999年和2002年被法国波城大学聘为客座教授。
主要研究领域是化工热力学，纳米及复合材料工程。它包含： 1） 核酸在电解质水溶液中构象变性的研究。 2） 碳纳米管及其纳米复合材料吸附和分离的研究。 3） 界、表面的微、介观结构和统计热力学模型的研究。 4) 流体相平衡和分离的研究.
现任清华大学化学工程系化工热力学研究室主任，中国金属学会物理化学专业委员会委员和中国工程热物理学会工程热力学专业委员会委员。

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【期刊论文】Density functional study of hydrogen adsorption at low temperatures
高光华， Chong Gu， GuangHua Gao， a) and YangXin Yu
J. Chem. Phys., Vol. 119, No.1, 1 July 2003，0001，（）：
1年11月30日
In substitution of path integral isomorphism of the quantum particle, an effective polymer ring model is proposed in the density functional calculation for hydrogen adsorption in singlewalled carbon nanotubes. The excess intrinsic Helmholtz energy for quantum particles includes contributions from hardsphere repulsion, interatomic bonding and soft attraction. The first two contributions are considered through the method developed by Yu and Wu [J. Chem. Phys. 117, 2368 (2002)], and the last contribution is obtained from mean field approximation using Weeks–Chandler–Anderson potential. The theoretical predictions are in good agreement with Monte Carlo simulation data for the density distributions of the hydrogen molecule inside the tube. In addition, the proposed model is applied to the calculation of the adsorption isotherms of hydrogen at 100 and 150 K. The present model is simpler than the current existing theories for quantum fluids.

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高光华， Ke Wang， YangXin Yu， a)， GuangHua Gao， b) and GuangSheng Luo
THE JOURNAL OF CHEMICAL PHYSICS 123, 234904 (2005)，0001，（）：
1年11月30日
A densityfunctional approach and canonical Monte Carlo simulations are presented for describing the ionic microscopic structure around the DNA molecule immersed in mixedsize counterion solutions. In the densityfunctional approach, the hardsphere contribution to the Helmholtz energy functional is obtained from the modified fundamental measure theory [Y.X. Yu and J. Z. Wu, J. Chem. Phys. 117, 10156 (2002)], and the electrostatic contribution is evaluated through a quadratic functional Taylor expansion. The new theory is suitable to the systems containing ions of arbitrary sizes and valences. In the established canonical Monte Carlo simulation, an iterative selfconsistent method is used to evaluate the longrange energy, and another iterative algorithm is adopted to obtain desired bulk ionic concentrations. The ion distributions from the densityfunctional theory (DFT) are in good agreement with those from the corresponding Monte Carlo (MC) simulations. It is found that the ratio of the bulk concentrations of two species of counterions (cations) makes significant contribution to the ion distributions in the vicinity of DNA. Comparisons with the electrostatic potential profiles from the MC simulations show that the accuracy of the DFT becomes low when a small divalent cation exists. Both the DFT and MC simulation results illustrate that the electrostatic potential at the surface of DNA increases as the anion diameter or the total cation concentration is increased and decreases as the diameter of one cation species is increased. The calculation of electrostatic potential using real ion diameters shows that the accuracy of DFT predictions for divalent ions is also acceptable.

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高光华， JianGuo Mi， Jian Chen*， GuangHua Gao， WeiYang Fei
Fluid Phase Equilibria 201(2002)295307，0001，（）：
1年11月30日
An equation of state (EOS) extended from statistical associating fluid theory (SAFT) has been proposed recently to describe the thermodynamic properties of nonpolar fluids across the critical point (CP) (Fluid Phase Equilib. 186 (2001) 165). In thiswork, thisEOSis modified further to describe the thermodynamic properties of polar fluids across the CP by taking into account the dipoledipole interaction. The dipole–dipole term proposed by Twu and Gubbins (Chem. Eng. Sci. 33 (1978) 863, 879) is used in this work in which the effective dipole moment is approximated as a liner function of density (Ind. Eng. Chem. Res. 35 (1996) 4727).We call this series of EOS with improved results across the CP as SAFTCP. The new EOS that contains the dipole–dipole term includes five parameters for each polar fluid: the segment number m, the segment nonspherical parameter α, the segment volume v00, the segment interaction parameter u0/k and adjustable parameter c for effective dipole moment. Twelve polar fluids including hydrogen sulfide, ammonia, chloromethane, 1,1difluoroethane, 1,1,1trifluoroethane, 1,1,1,2tetrafluoroethane, diethyl ether, ethyl acetate, acetone, 2butanone, 2pentanone, and 2heptanone are used as examples. Polar fluids with associating sites are not included in this work, such as water and alkanols. The SAFTCP EOS reproduces the saturated pressure and liquid density date with an average absolute derivation (AAD) of about 1%. Critical temperatures, pressures and densities are calculated with the AAD less than 2%. In the onephase region including supercritical region, the SAFTCP represents the experimental values of density with an AAD of about 2%. The comparison of the calculated critical exponent β with the experimental one for ethyl ether shows the improvement in the region of temperature approximately up to (TC2) K.
Equation of state， SAFTCP， Polar fluids， Critical point， Vaporliquid equilibrium

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高光华， ShuMei Wang a， b， YangXin Yu a， *， GuangHua Gaoa
Journal of Membrane Science 271(2006)140150，0001，（）：
1年11月30日
The equilibrium selective adsorption and fluxes of oxygen/nitrogen binary gas mixtures through carbon membranes are investigated at 303 K, respectively, using a grand canonical Monte Carlo simulation and a dual control volume grand canonical molecular dynamics method. The carbon membrane pores are modeled as slitlike pores with a twodimensional structure where carbon atoms are placed according to the structure of graphite layers. The effect of the membrane thickness, bulk pressure, and pore width on the equilibrium selective adsorption and dynamic separation factor is discussed. Meanwhile a new iteration approach to calculate the flux and dynamic separation factor of binary gas mixtures through membranes is proposed, by which we can simulate the permeation and fluxes of gases through the membranes in the presence of pressure gradient and consider the effect of pressure and composition of lowpressure side in the meantime. The simulated results show that bulk pressure and membrane thickness have no effect on the equilibrium selectivity, but they have a great effect on the fluxes and dynamic separation factors of gases. The pore width impacts the equilibrium selectivity and dynamic separation factors strongly, especially when the pore width is very small. Molecular sieving dominates the separation of oxygen/nitrogen in nonequilibrium simulations. But due to the comparable molecular size of oxygen and nitrogen, we have to modify the carbon membranes in order to improve dynamic separation of atmosphere.
Gas separation， Carbon membrane， Molecular simulation， Adsorption， Flux

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高光华， YangXin Yu a， GuangHua Gaoa， *， JeanLuc Daridon b， Bernard Lagourette b
Fluid Phase Equilibria 206(2003)205214，0001，（）：
1年11月30日
Solid–liquid equilibria in mixed electrolyte aqueous solution have been investigated using available thermodynamic data for solids and for aqueous electrolyte solutions. The mean spherical approximation (MSA) modified by Lu et al. [Fluid Phase Equilib. 85 (1993) 81] is used to calculate the mean ionic activity coefficients in mixed electrolyte solutions at saturation conditions. Solidliquid equilibria of seven mixed electrolyte systems at 298.15K are successfully predicted using the modified MSA method with the parameters obtained from activity coefficient data of corresponding single electrolyte solutions. The total average absolute deviation between predicted and experimental values is 5.58%. Furthermore, the predicted results of solidliquid equilibria for four mixed electrolyte solutions over a range of temperature indicate that the modified MSA method can fairly be used to predict solidliquid equilibria for mixed electrolyte aqueous solutions at various temperatures.
Model， Solidliquid equilibria， Electrolyte solution， Mean spherical approximation， Activity coefficient

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高光华， HongBing Shi， GuangHua Gao*， YangXin Yu
Fluid Phase Equilibria 228229(2005)535540，0001，（）：
1年11月30日
The structural properties and transport properties of electrolyte solutions are investigated by smart Brownian dynamics simulation based on the primitive model. To test the simulation program, the radial distribution functions of ions g+−(r) and g++(r) for KCl solution are calculated and compared with the results of previous simulations. And then, the effects of ions diameter and concentration on the structural properties and transport properties of electrolyte solution at 298K are extensively simulated. The results indicate that both the radial distribution function and the selfdiffusion coefficient are more sensitive to the ion size than salt concentration. As the radius ratio of cation to anion increases, selfdiffusion coefficients of both cation and anion become larger.
Brownian dynamics simulation， Electrolyte solution， The radial distribution function， Selfdiffusion coefficient

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高光华， Chong Gua， GuangHua Gaoa， *， YangXin Yu a， Tomoshige Nitta b
Fluid Phase Equilibria 194197(2002)297307，0001，（）：
1年11月30日
In this paper, the separation of binary gas mixture carbon monoxide and hydrogen using singlewalled carbon nanotubes (SWNTs) is studied by grand canonical Monte Carlo (GCMC) simulation. All of the particle–particle interactions between hydrogen, carbon monoxide and carbon are modeled with Lennard–Jones potential. Widom test particle method in NVT ensemble is used in determining chemical potentials of the two components of the fluid. It can be concluded from the adsorption isotherms at 293.15Kthat the selectivity of carbon monoxide decreases with the increase of the bulk pressure. In the adsorption isostatics at 0.157MPa, the selectivity has a maximum along with the increase of temperature. However, to given pressure and temperature, the selectivity fluctuates violently with different van der Waals (VDW) distances or diameters of carbon nanotubes. For example, at 0.157MPa, 293.15 K, diameter of 0.892 nm and VDW distance of 1 nm, with the feed containing hydrogen and carbon monoxide both 50 mol%, carbon monoxide could be enriched up to 98 mol% in the adsorbate, so that the selectivity comes to 60. It can be indicated that carbon nanotube, as a novel material developed in the past 10 years, can make a very effective separation tool of certain gas mixtures.
Carbon nanotubes， Adsorption， Separation， Monte Carlo simulation

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【期刊论文】Simulation study of hydrogen storage in single walled carbon nanotubes
高光华， Chong Gua， GuangHua Gaoa， *， YangXin Yua， ZongQiang Maob
International Journal of Hydrogen Energy 26(2001)691696，0001，（）：
1年11月30日
Hydrogen storage in singlewalled carbon nanotubes (SWNTs) is studied by grand canonical Monte Carlo (GCMC) simulation. Hydrogenhydrogen and hydrogencarbon interactions are both modeled with LennardJones potential. Hydrogencarbon interactions are integrated over the whole nanotube to get moleculetube interactions. Three adsorption isotherms of di3erent diameters at 293:15 K, one adsorption isostatics at 2:66 MPa with radius of 0:587 nm, the amount of adsorption as a function of van der Waals (VDW) distance of nanotubes with the three diameters at 3 MPa (where the VDW distance is de<ned as the distance between the walls of the nearest neighbor tubes in the bundle, as measured from the carbon centers) and the adsorption as function of continuously changing diameter are displayed. Finally, the in>uences of pressures, temperatures, the diameters and VDW distances of SWNTs on adsorption are discussed.
Singlewalled carbon nanotubes， Computer simulation， Adsorption， Hydrogen storage

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【期刊论文】Solubility of oxygen in aqueous sodium carbonate solution at pressures up to 10 MPa
高光华， ZhiQiang Tan， GuangHua Gao*， YangXin Yu， Chong Gu
Fluid Phase Equilibria 180(2001)375382，0001，（）：
1年11月30日
The solubilities of oxygen in 0.2, 0.5, 0.7 and 1.0MNa2CO3 solution have been measured at 300.15K and under pressures up to 10MPa using a magnetically stirred autoclave and a direct sampling technique. The accuracy of apparatuswas verified by duplicating the solubility of oxygen in purewater in literature. The experimental data of the solubility of oxygen in aqueous sodium carbonate solution were shown that the solubility of oxygen increases with increasing pressure and decreases with increasing salt concentration due to saltingout effect. The experimentally measured data were satisfactorily compared with the predicted values by our model based on nonprimitive mean spherical approximation (MSA) and perturbation theory.
Experimental method， Gas solubility， Highpressure， Oxygen， Sodium carbonate， Model

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高光华， YangXin Yu* and FengQi You， Yiping Tang， GuangHua Gao and YiGui Li
J. Phys. Chem. B 2006, 110, 334341，0001，（）：
1年11月30日
Because of the increasing interest in studying the phenomenon exhibited by chargestabilized colloidal suspensions in confining geometry, we present a density functional theory (DFT) for a hardcore multiYukawa fluid. The excess Helmholtz freeenergy functional is constructed by using the modified fundamental measure theory and Rosenfeld’s perturbative method, in which the bulk direct correlation function is obtained from the firstorder mean spherical approximation. To validate the established theory, grand canonical ensemble Monte Carlo (GCMC) simulations are carried out to determine the density profiles and surface excesses of multiYukawa fluid in a slitlike pore. Comparisons of the theoretical results with the GCMC data suggest that the present DFT gives very accurate density profiles and surface excesses of multiYukawa fluid in the slitlike pore as well as the radial distribution functions of the bulk fluid. Both the DFT and the GCMC simulations predict the depletion of the multiYukawa fluid near a nonattractive wall, while the meanfield theory fails to describe this depletion in some cases. Because the simple form of the direct correlation function is used, the present DFT is computationally as efficient as the meanfield theory, but reproduces the simulation data much better than the meanfield theory.

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