王琦
主要从事分子模拟与分子设计、分子热力学、低温微量热学、薄膜成长与微电子材料等方面的研究工作。
个性化签名
- 姓名:王琦
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:主要从事分子模拟与分子设计、分子热力学、低温微量热学、薄膜成长与微电子材料等方面的研究工作。
王琦,男,博士,教授、博士生导师,浙江大学分子设计与分子热力学研究所所长。1983年,浙江大学,学士;1986年,浙江大学,硕士;1990年,浙江大学-美国Purdue大学,博士;1998年,日本大阪大学,博士后。1992年,副教授;1999年,教授;2000年,博士生导师。2000年,台湾科技大学,访问教授。主要从事分子模拟与分子设计、分子热力学、低温微量热学、薄膜成长与微电子材料等方面的研究工作。在国际著名学术刊物J Chem Phys, J Phys Chem B, Langmuir, Chem Phys Lett, Biopolymers, J Chem Eng Data及国内核心刊物(SCI、EI源期刊)上发表论文近70篇,其中6篇SCI影响因子在3以上,10篇在2以上,另有8篇获浙江省自然科学优秀论文奖。2项科研成果通过部级鉴定。曾获“业绩显著的浙江大学博士学位获得者”,“亿利达优秀教师奖”,多次评为“浙江大学优秀青年教师”。
代表性科研成果:(1)流体在微孔和狭缝中的输运行为研究。重点研究了复杂极性流体在纳米级微孔和狭缝中的结构、扩散、粘度、导热等行为及其相对于体相流体的特殊性。(2)烷烃混合物在分子筛中的吸附与分离性能研究。重点研究了正、异构烷烃及其三元、四元混合物在各类分子筛上的选择性吸附与分离性能。(3)混合原子价化合物的超低温相变行为研究。重点研究了碘桥联一维复核铂配合物的混合原子价行为、镍配合物顺反磁性体间的相转变、及磁性体配合物在超低温(-273.1 ~ -253.1 ℃)下的磁相变等。(4)三螺旋结构的多聚糖重水溶液的结构有序性研究。重点研究了其介电驰豫、光学旋转与热容等行为。(5)设计建立了一套加压汽液平衡测定装置,研究了加压下的汽液平衡规律。在此基础上完成的丙二醇技术开发攻关项目,通过部级鉴定,获专家们一致好评,认为该成果达到国际先进水平。
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成果数
10
【期刊论文】Heat Capacity of the Halogen-Bridged Mixed-Valence Complex Pt2(dta)4I (dta) CH3CS2-)†
王琦, Yuji Miyazaki, ‡, Qi Wang, §, Akane Sato, Kazuya Saito, Masahiro Yamamoto┴, Hiroshi Kitagawa, ║, Tadaoki Mitani, ┴ and Michio Sorai*
J. Phys. Chem. B 2002, 106, 197-202,-0001,():
-1年11月30日
Heat capacity of the halogen-bridged mixed-valence complex Pt2(dta)4I (dta) CH3CS2-) has been measured in the temperature region between 6 and 386 K. The complex exhibited a phase transition of order-disorder type at Ttrs) 373.4 K, from being arranged in an ordered helical form of four dta ligand planes around the central Pt-Pt axis to dynamically jumping between two orientations. Neither latent heat nor distinct thermal hysteresis was observed for the phase transition, suggesting that the phase transition is of higher-order rather than of first-order. The transition enthalpy and entropy were determined to be
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王琦, Linghong Lu, Qi Wang, * and Yingchun Liu
Langmuir 2003, 19, 10617-10623,-0001,():
-1年11月30日
The adsorption equilibria of ternary and quaternary mixtures of short linear alkanes, involving methane, ethane, propane, and n-butane, were simulated by using the configurational-bias Monte Carlo technique in grand canonical ensemble in MFI zeolite. The simulation results are in good agreement with the experimental data. The adsorption isotherms in MFI zeolite show that the longer chain component is preferentially adsorbed at low pressures. Its adsorption increases and then decreases as the pressure increases. But the shorter chain component is adsorbed at higher pressures and its adsorption increases as the pressure increases. The selectivity of ISV and MFI is much higher than that of MOR. The selectivity increases rapidly as the mole fraction of methane in the gas phase increases, but the change of selectivity of MOR is not obvious in an methane-ethane-propane mixture. The adsorbed amount in mixtures is in the order of ISV>MFI>MOR.
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王琦, Ying-Chun Liu, Qi Wang, a) and Ling-Hong Lu
J. Chem. Phys., Vol. 120, No.22, 8 June 2004,-0001,():
-1年11月30日
The density profiles and the diffusion behavior of fluid argon confined in micropores were studied by molecular-dynamics simulations. The effects of pore size width!, temperature and number density on the density profiles and the self-diffusion coefficients in micropores were simulated with pore widths from 0.6 to 4.0 nm. The density profiles are greatly affected by the pore size. Strong inhomogeneities in the channel direction and vapor-liquid phase separation in the micropores were observed when initial conditions were chosen in the coexistence region of the fluid. The self-diffusion coefficient in the channel direction in the pores was found to be much lower than in the bulk, and decreasing with decreasing pore size, decreasing temperature, and increasing density.
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王琦, Yingchun Liu, Qi Wang, * and Linghong Lu
Langmuir 2004, 20, 6921-6926,-0001,():
-1年11月30日
The transport properties, including the diffusivity and viscosity, of water confined in hydrophobic nanopores and nanoslits were studied by molecular dynamics simulations. The results show that the diffusion coefficient in nanopores and nanoslits is markedly lower than that in the bulk. But the viscosity is much larger than that in bulk. The parallel diffusion coefficient is obviously larger than the perpendicular ones. The diffusion coefficient in the channel pore is ever less than that in the slit pore at the same pore width, but the viscosity is larger. The temperature and density affect significantly the diffusivity and viscosity in nanopores and nanoslits. Lower density water exhibits some special characteristics on density profiles in nanopores and nanoslits at lower temperatures, and the density profiles show a change from homogeneous to inhomogeneous as the pore width is educed. Even clusters occurred in micropores.
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【期刊论文】A diffusion model for the fluids confined in micropores
王琦, Ying-Chun Liu, Qi Wang, a) and Xiao-Feng Li
J. Chem. Phys. 122, 044714 (2005),-0001,():
-1年11月30日
The self-diffusion coefficients were calculated by molecular dynamics simulations and the effects of pore width, temperature, and fluid density on diffusion behavior of simple fluid argon and polar fluid water confined in micropores were analyzed and studied.Amathematical model describing diffusion behavior of fluids confined in micropores was proposed from the theories of molecular dynamics and molecular kinematics, and validated on the basis of the simulation results at various conditions. The model indicates that the diffusion coefficient is proportional to the square root of the pore width and to the temperature divided by the density squared. It is applicable to either liquid or gas states and only two parameters are required.
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王琦, Linghong Lu, Qi Wang, * and Yingchun Liu
J. Phys. Chem. B 2005, 109, 8845-8851,-0001,():
-1年11月30日
Grand canonical Monte Carlo and configurational-bias Monte Carlo techniques were employed to simulate the adsorption of binary mixtures of C4-C7 alkane isomers in ISV and MOR zeolites at 300 K, and the results were compared to that in MFI. Unlike in MFI, the amount of adsorption of the linear and branched alkanes all increases with pressure increasing in ISV and MOR for 0.5-0.5 gas-phase mixtures. The location of alkane isomers is astatic, and it does not exhibit obvious orientation in ISV and MOR. The interaction energy of 2-methylpropane-zeolite is obviously higher than that of n-butane-zeolite in MFI. As to ISV and MOR, the interaction energy between 2-methylpropane and zeolite is a little lower than that between n-butane and zeolite. It can be found that the zeolite MFI behaves quite differently in adsorption from ISV and MOR.
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【期刊论文】Water confined in nanopores: its molecular distribution and diusion at lower density
王琦, Ying-Chun Liu, Qi Wang*, Ling-Hong Lu
Chemical Physics Letters 381 (2003) 210-215,-0001,():
-1年11月30日
The molecular distribution and diusion of water confined in hydrophobic nanopores were studied by molecular dynamics simulations (MD). We found these water molecules have some unusual behavior than that of the bulk. The density profiles are extremely inhomogeneous and some vacuums and clusters occur in small-size pores at lower density. The diusivity in nanopores is much lower than that of the bulk, and it decreases as the pore width decreases. The diusivity in channel parallel direction oDxp are 4-10 times larger than that in channel perpendicular direction oDy; Dzpat higher temperatures.
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王琦, Kazuto Yoshiba, Tetsurou Ishino, Akio Teramoto, Naotake Nakamura, Yuji Miyazaki, Michio Sorai, Qi Wang, †, Yoshihito Hayashi, Naoki Shinyashiki, Shin Yagihara
Biopolymers, Vol. 63, 370-381 (2002),-0001,():
-1年11月30日
Deuterium oxide solutions of schizophyllan, a triple-helical polysaccharide, undergoing an order-disorder transition centered at 17℃, were studied by optical rotation (OR) and heat capacity (Cp) to elucidate the molecular mechanism of the transition and water structure in the solution and frozen states. The ordered structure at low temperature consisted of the side chains and water in the vicinity forming an ordered hydrogen-bonded network surrounding the helix core and was disordered at higher temperature. In the solution state appeared clearly defined transition curves in both the OR and Cp data. The results for three samples of different molecular weights were analyzed theoretically, treating this transition as a typical linear cooperative transition from the ordered to disordered states and explained quantitatively if the molecular weight polydispersity of the ample was considered. The excess heat capacity Cp EX defined as the Cp minus the contributions from schizophyllan and D2O was estimated. In the frozen state it increased with raising temperature above 150 K until the mixture melted. This was compared with the dielectric increment observed in this temperature range and ascribed to unfreezable water. From the heat capacity and dielectric data, unfreezable water is mobile but more ordered than free water. In the solution state, the excess heat capacity originates from the interactions of D2O molecules as bound water and structured water, and so forth. Thus the schizophyllan triple helix molds water into various structures of differing orders in solution and in the solid state.
polysaccharide, water, order-disorder transition, heat capacity, unfreezable water, bound water, statistical mechanical theory, excess enthalpy
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王琦, Qi Wang, *, Xin-Huan Yan, Geng-Hua Chen, and Shi-Jun Han
J. Chem. Eng. Data 2003, 48, 66-70,-0001,():
-1年11月30日
The azeotropic data of the cyclohexane+2-propanol+ethyl acetate+butanone quaternary system were measured by using a stainless steel azeotrope apparatus developed by the authors at elevated pressures of 101.3, 302.0, 502.0, 702.0, and 902.0 kPa and predicted by using the Wilson and NRTL activity coefficient models with the paired energy parameters obtained from binary azeotropic data of the six corresponding systems. The calculated results demonstrate that the predicted data are in good agreement with the experimental, and the Wilson and NRTL equations are of comparable accuracy in the prediction of azeotropes for this miscible quaternary system at elevated pressures.
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王琦, Xin-Huan Yan, Qi Wang, Geng-Hua Chen, and Shi-Jun Han*
J. Chem. Eng. Data 2001, 46, 1235-1238,-0001,():
-1年11月30日
A new stainless steel apparatus for measuring azeotropic points of binary as well as multicomponent systems at elevated pressures has been developed. The azeotropic temperatures and compositions of six binary systems composed of cyclohexane, 2-propanol, ethyl acetate, and butanone were determined at elevated pressures, correlated by empirical equations with pressure, and predicted by the UNIFAC group contribution method. The calculations demonstrate that the correlated data are in good agreement with experimental values.
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