周世琦
主要研究方向为液体统计物理。
个性化签名
- 姓名:周世琦
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学术头衔:
博士生导师
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学科领域:
力学
- 研究兴趣:主要研究方向为液体统计物理。
周世琦,男,1969年生。1989年毕业于湖南文理学院食品工程专业大专班;于1997年毕业于华南理工大学制糖工程专业并获得工学博士学位。现任中南大学物理科学与技术学院教授、中南大学理论物理学科升华学者计划特聘教授;担任国际学术期刊 International Journal of Liquid State Sciences(IJLS)主编(Editor-in-Chief)、Advanced Science Letters 副编辑(associate editor)、The Open Chemical Physics Journal 编委等。主要研究方向为液体统计物理。
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777
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成果数
20
周世琦, Shiqi Zhou*, Andrej Jamnik
J. Phys. Chem. B 2008, 112, 13862-13872,-0001,():
-1年11月30日
We report grand canonical ensemble Monte Carlo (MC) simulation and theoretical studies of the structural properties of a model system described by an effective interparticle interaction potential, which incorporates basic interaction terms used in modeling of various complex fluids composed of mesoscopic particles dispersed in a solvent bath. The MC results for the bulk radial distribution function are employed to test the validity of the hard-sphere bridge function in combination with a modified hypernetted chain approximation (MHNC) in closing the Ornstein-Zernike (OZ) integral equation, while the MC data for the density profiles in different inhomogeneous environments are used to assess the validity of the third-order+second-order perturbation density functional theory (DFT). We found satisfactory agreement between the results predicted by the pure theories and simulation data, which classifies the proposed theoretical approaches as convenient tools for the investigation of complex fluids. The present investigation indicates that the bridge function approximation and density functional approximation, which are traditionally used for the study of neutral atomic fluids, also perform well for complex fluids only on condition that the underlying effective potentials include a highly repulsive core as an ingredient.
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【期刊论文】Phase Behaviour of Purely Repulsive Systems: Violation of Traditional van der Waals Picture***
周世琦, ZHOU Shi-Qi***
CHIN. PHYS. LETT. Vol. 25, No.6 (2008),-0001,():
-1年11月30日
Several purely repulsive potentials (PRP) are investigated theoretically. In contrast to the traditional van der Waals picture, it is found that normal gas-liquid transition emerges only on condition that the PRP as a function of particle separation holds a discontinuous point, or an indifferentiable point, or is differentiable but with an additional length scale besides the hard sphere diameter.
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周世琦, Shiqi Zhou
Chemical Physics 330 (2006) 478-485,-0001,():
-1年11月30日
A hybrid hard sphere bridge function is proposed, which, in combination with the standard Ornstein-Zernike integral equation, can predict extremely accurately hard sphere compressibility, virial pressure, and correlation function. Second, a local formulation for determination of excess chemical potential is derived out, which, in combination with the present hybrid hard sphere bridge function and OZ integral equation, can predict the excess chemical potential also extremely accurately. The resultant excess entropy is in excellent agreement with that from the Carnahan-Starling equation of state. The present formalism performs excellently over the whole density range, i.e. from zero to freezing density, and is largely superior to a formalism available in the literature.
Excess chemical potential, Sum rule, Liquids
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周世琦, Shiqi Zhou
Journal of Colloid and Interface Science 298 (2006) 31-38,-0001,():
-1年11月30日
A second-order direct correlation function (DCF) from solving the polymer-RISM integral equation is scaled up or down by an equation of state for bulk polymer, the resultant scaling second-order DCF is in better agreement with corresponding simulation results than the un-scaling second-order DCF. When the scaling second-order DCF is imported into a recently proposed LTDFA-based polymer DFT approach, an originally associated adjustable but mathematically meaningless parameter now becomes mathematically meaningful, i.e., the numerical value lies now between 0 and 1. When the adjustable parameter-free version of the LTDFA is used instead of the LTDFA, i.e., the adjustable parameter is fixed at 0.5, the resultant parameter-free version of the scaling LTDFA-based polymer DFT is also in good agreement with the corresponding simulation data for density profiles. The parameter-free version of the scaling LTDFA-based polymer DFT is employed to investigate the density profiles of a freely jointed tangent hard sphere chain near a variable sized central hard sphere, again the predictions reproduce accurately the simulational results. Importance of the present adjustable parameter-free version lies in its combination with a recently proposed universal theoretical way, in the resultant formalism, the contact theorem is still met by the adjustable parameter associated with the theoretical way.
Surface, Adsorption
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【期刊论文】Theoretical Investigation of Uniform and Non-uniform Penetrable Sphere Fluid*
周世琦, ZHOU Shi-Qi
Commun. Theor. Phys. (Beijing, China) 46 (2006) pp. 323-331,-0001,():
-1年11月30日
A bridge function approximation is proposed for a single-component fluid consisting of penetrable sphere interacting via a potential that remains finite and constant for center-center distance smaller than the particle diameter and is zero otherwise. The radial distribution function from the Ornstein–Zernike integral equation combined with the present bridge function approximation is in satisfactory agreement with the corresponding simulation data for all of the investigated state points. The presently calculated excess Helmholtz free energy respectively based on virial route and compressibility route is highly self-consistent, and is in very good agreement with simulational results for the case of low temperatures. The present bridge function approximation, combined with the bridge density functional approximation, can reproduce very accurately density profiles of the penetrable sphere fluid confined in a hard spherical cavity for all the cases where simulational results are available.
complex fluids,, structure,, density profile
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【期刊论文】Perturbation Density Functional Theory for Inhomogeneous Fluids†
周世琦, Shiqi Zhou a and Andrej Jamnik b
Acta Chim. Slov. 2006, 53, 350-356,-0001,():
-1年11月30日
A recently developed third order+second order perturbation density functional approximation (DFA) is briefly described. The applicability of this theory is demonstrated in the study of the density profiles of Lennard-Jones (LJ) fluid next to a large hard sphere (mimicking a colloidal particle) of various sizes. The accuracy of DFA predictions is tested against the results of a grand canonical ensemble Monte Carlo simulation. The chosen density and potential parameters for the equilibrium bulk LJ fluid correspond to the conditions situated at ‘dangerous’ regions of the phase diagram, i.e. near the critical temperature or close to the gas-liquid coexistence curve. It is found that the DFA theory performs successfully for both supercritical and subcritical temperatures. It is also shown that the ‘universality’ of the adjustable parameter associated with this theory holds also in the present case of a large spherical particle as a source of external potential. Here the term universality means independence of this parameter on the particular external field responsible for the generation of a non-uniform density profile of the fluid. This DFA results can be used as a useful starting point for further investigation of solvent-induced excess potential of mean force in the similar systems.
perturbation density functional theory,, Monte Carlo simulation,, inhomogeneous systems
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周世琦, Shiqi Zhou
Journal of Colloid and Interface Science 290 (2005) 364-372,-0001,():
-1年11月30日
A simple weighted density approximation (SWDA) was extended to nonuniform Lennard-Jones fluids by following the spirit of a partitioned density function theory [S. Zhou, Phys. Rev. E 68 (2003) 061201] and mapping the hard-core part onto an effective hard-sphere fluid whose higher order terms beyond the second order of the functional perturbation expansion are treated by the SWDA. The resultant DFT formalism performs well for Lennard-Jones fluids under the influence of diverse external fields. With the present DFT formalism, we investigate in detail the structure and adsorption properties of a low-density LJ gas in a spherical cavity with a wall consisting of hard-sphere or LJ particles. It was found that when the cavity wall exerts an attractive external potential on the LJ particles in the cavity, the excess adsorption decreases as the temperature increases, while when the cavity wall exerts a hard repulsive external potential on the LJ particles in the cavity, the excess adsorption increases as the temperature increases.
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周世琦, Shiqi Zhou*
Journal of Colloid and Interface Science 288 (2005) 308-312,-0001,():
-1年11月30日
Size dependence is imparted onto a modified bridge functional, adopted for a recently proposed semi-analytical hard sphere reference system theory for calculation of solvent-mediated potential (SMP). The SMP for two large hard sphere particles immersed in a small hard sphere solvent bath predicted by the present improved version is in satisfactory agreement with the prediction from a theoretically based fitting formula. Isostructural solid-solid transitions in the binary asymmetrical hard sphere system are investigated based on a single-component macrofluid approximation combined with the improved version. It is found that the isostructural solid–solid transition appears when size asymmetry increases. The limiting asymmetry size ratio is near 1/8. As the size asymmetry increases, critical density for both large and small hard sphere components for the fcc isostructural solid–solid transition increases and decreases, respectively.
Binary hard sphere mixture, Potential of mean force, Density functional theory
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周世琦, Shiqi Zhou
Colloids and Surfaces A: Physicochem. Eng. Aspects 262 (2005) 187-190,-0001,():
-1年11月30日
An investigation is carried out about the suitability of mapping attractive short-range potential of colloidal systems onto both hard core attractive Yukawa (HCAY) potential and adhesive hard sphere (AH) potential for prediction of the solid–liquid (S–L) transition. Asakura and Oosawa’s depletion potential of asymmetrical binary hard sphere mixture is taken as example of the attractive short-range potential. The S-L transition of the AH potential is based on a modified weighted density approximation, and that of the HCAY potential is based on first order thermodynamic perturbation theory for solid phase and a recently proposed analytical expression for the free energy of fluid phase. It is found that the second virial coefficient can be served as a tool for mapping between similar but different potentials for the case of S-L transition as well as for the case of fluid structure properties, and the HCAY potential is more suitable as a mapping potential than the AH potential.
Hard core attractive Yukawa (, HCAY), potential, Short-range attractive potential, Colloidal systems
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【期刊论文】LJ模型的热力学特性、相平衡及用于真实分子的研究*
周世琦, 周世琦**
化学物理学报,2005,18(4):487~494,-0001,():
-1年11月30日
结合描述硬球固体Helmhohz自由能的自由体积方法与描述硬球固体径向分布函数的拟合的分析表达式与一阶热力学摄动理论,用于描述Lennard-Jones(LJ)固体的Hehnhohz自由能按照一个修正的WCA方法将LJ势分为短程排斥部分与长程吸引部分,将文献中一个用于求取液相的等价的硬球直径的简单的迭代法扩展到固相,用于求取固相的等价的硬球直径在固体Hehnhdtz自由能的计算中,使用200壳层,以便获得精确的结果体相LJ液体的热力学特性由一个最近提出的状态方程求取该方法很好地描述了LJ固体的过量Hehnhdtz自由能与状态方程,满意地描述了Lennard-Jones模型的相平衡;通过选取合适的LJ势参数,能很好地描述了真实分子的融化曲线。
固-液相变, 热力学摄动理论, 自由体积
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