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仲崇立, Chongli Zhong, †, Wenchuan Wang, * and Huanzhang Lu
Macromolecules 1994, 27, 660-664,-0001,():
-1年11月30日
An open-cell model equation of state has been proposed, which relaxes the restrictions of the cell theory and allows more flexibilities in describing the structure of liquids. To test its capability, this equation has been applied to a variety of liquids, including 17 heavy molecular weight hydrocarbons, 10 organic solvents, and 15 polymers, in particular. The calculated density grand average AADp for the equation proposed here are 0.062, 0.057, and 0.054 per cent against the results for the equation of state by Simha and Somcynsky, 0.081, 0.093, and 0.072 percent for the above three groups of liquids, respectively. Good agreement between our calculated results and experimental data indicates that our model is an improvement over the Simha and Somcynsky equation of state, which has been evaluated as one of the best equations. Moreover, this equation can be easily extended to describe the properties of polymer solutions and polymer blends, which will be addressed in our subsequent paper.
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【期刊论文】Ab initio analysis of geometric structures of BeHe+n (n=1-12) clusters
仲崇立, Xinping Bu, Chongli Zhong*
Chemical Physics Letters 392 (2004) 181-186,-0001,():
-1年11月30日
The BeHeþn clusters with n=1-12 were investigated by ab initio calculations at the level of MP2 (full)/6-311+G (2d, 2p). All the most stable geometric structures were obtained. It is found that the first solvation shell around the beryllium ion core is completed at n=12, and the mechanism of cluster forming can be explained in terms of the solvated ion core model. The effects of basis set superposition error (BSSE) correction and zero-point vibrational energy (ZPE) correction to the energies were considered in the calculations.
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仲崇立, QingyuanYang, Chongli Zhong
Chemical Engineering Science 60 (2005) 767-775,-0001,():
-1年11月30日
Atomistic molecular dynamics simulations were performed to investigate the dependence of the self-diffusivity of liquid carbon tetrachloride (CCl4) confined in pillared pore materials on the pore width, porosityand the surface heterogeneityof the solid walls. The simulated results show that the self-diffusivityof liquid CCl4 does not increase monotonicallywith the pore width, but in an cillatorymanner to approach the bulk diffusivity. Moreover, the presence of activated sites characterizing the surface heterogeneity and the pillars reduces the self-diffusivityof liquid CCl4 confined in pillared pores. The effects of these factors on the self-diffusivityof fluids should be taken into account when a porous nanomaterial is designed or chosen for a certain process, in addition to their effects on other properties such as the adsorption capability.
Liquid carbon tetrachloride, Atomistic molecular dynamics simulation, Diffusion, Statistical thermodynamics, Porous material
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仲崇立, Chongli Zhong*, Jingtao He, Zhiqiang Xia, Yajun Li
QSAR Comb. Sci. 2004, 23,-0001,():
-1年11月30日
A model for estimation of activity for efavirenz analogues with the K 103N mutant of HIV-1 RT was proposedin this work. The new model is predictive that requires only variable connectivity indices in the calculations. Compared with the existing models based on Monte Carlo simulation, the new model is easier to apply with better predictive accuracy, giving an r2 of 0.85, cross-validated Q2 of 0.82 and average error of only 0.23kcal/mol for the 47 efavirenz analogues concerned. This work also demonstrates that variable connectivity indices, a class of not widely recognizedstructural descriptors, are quite useful in the QSAR studies in the fields of pharmaceutics and biochemistry. These topological indices may play a more important role in these fields in future.
Efavirenz analogues, HIV-1 RT, QSAR, Variable connectivity index
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【期刊论文】Renormalization group theory for fluids including critical region. I. Pure fluids
仲崇立, Jianguo Mi a, Chongli Zhong a, *, Yi-Gui Li b, Jian Chen b
Chemical Physics 305 (2004) 37-45,-0001,():
-1年11月30日
Based on White s renormalization group (RG) theory and the statistical associating fluid theory, a new equation of state (EOS) is derived, which can be used for a variety of fluids, including non-polar, polar and associating chain fluids both inside and outside the critical region. The new EOS, with the advantage of not introducing any additional adjustable parameter to the RG transform for real fluids, yields satisfactory critical exponent, vapor-liquid coexistence densities and vapor pressures, pVT isotherms, and isobaric specific heats for pure fluids. Especially, much better results are obtained than the original EOS in the nearest vicinity of the critical point.
Renormalization group theory, Critical region, Pure fluid
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