仲崇立
主要从事纳米多孔材料分子设计、药物传输与控释载体分子设计、材料改性与表面修饰等方面的基础与应用基础研究
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- 姓名:仲崇立
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学术头衔:
博士生导师, 教育部“新世纪优秀人才支持计划”入选者
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学科领域:
化学工程基础学科
- 研究兴趣:主要从事纳米多孔材料分子设计、药物传输与控释载体分子设计、材料改性与表面修饰等方面的基础与应用基础研究
仲崇立教授,1966年生,博士、博士生导师,享受政府特殊津贴专家。1993年获北京化工大学工学博士,1995年4月至1998年5月任日本广岛大学化工系助理教授,1998年6月至1999年8月任荷兰Delft技术大学博士后研究员,1999年9月起任北京化工大学化学工程学院教授。担任《Chinese Journal of Chemical Engineering》编委,北京工程热物理学会理事。主要从事纳米多孔材料分子设计、药物传输与控释载体分子设计、材料改性与表面修饰等方面的基础与应用基础研究。采用的研究手段为计算化学和统计力学,包括ab initio, DFT, MM, MD, MC, 积分方程等。承担国际合作项目1项,国家自然科学基金2项,教育部重点项目1项,及其它省部级项目6项。主要研究成果为:出版专著一部(《绿色化学导论》,化学工业出版社,2000年),发表学术论文85篇,其中英文SCI收录论文65篇,部分成果发表在AIChE J., J. Chem. Phys., J. Phys. Chem. B, Macromolecules 等重要学术刊物。先后入选“北京市科技新星培养计划”,“教育部骨干教师计划”和教育部“跨世纪优秀人才培养计划”。2002年获教育部“高校青年教师奖”和霍英东优秀青年教师奖(研究类),2003年获中国石油和化学工业协会科技进步1等奖1项,2004年获教育部提名国家科学技术奖自然科学2等奖1项和获国家科技进步2等奖1项。
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919
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成果数
17
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】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, Chongli Zhong* and Hongyu Yang
Ind. Eng. Chem. Res. 2002, 41, 4899-4905,-0001,():
-1年11月30日
A SAFT equation of state (EOS) combined with eight mixing rules was used to evaluate the capability of the SAFT approach for modeling the solubility of solids in supercritical fluids (SCFs). The results show that the SAFT approach gives good correlative accuracy in general, and the results are satisfactory when the three-parameter mixing rules are used, where the average absolute deviation of solid solubility in the SCF phase is normally smaller than 10%. The present work shows that the SAFT approach can be used to model solid-SCF equilibria, which gives slightly better correlative accuracy than the cubic EOSs.
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【期刊论文】Estimation of the Aqueous Solubility of Organic Compounds Using Molecular Connectivity Indices
仲崇立, CHONGLI ZHONG, QINGHUA HU
JOURNAL OF PHARMACEUTICAL SCIENCES, VOL. 92, NO.11, NOVEMBER 2003,-0001,():
-1年11月30日
A correlation for estimation of the aqueous solubility of organic compounds that is based on a training set of 120 chemicals is proposed. The new model proposed is predictive and requires only molecular connectivity indices in the calculations. The calculated results of the new model are comparable to those from the existing general solubility equation (GSE) and the Klopman-Zhu models. The new model was also applied to a testing set of 80 compounds, and the predictions show that the new model is reliable with good predictive accuracy. Because the new model does not require any experimental physicochemical properties in the calculation, it is simple and easy to apply. This work shows again that molecular connectivity indices are useful structural descriptors in quantitative structure-property (QSPR) studies in pharmaceutical research.
molecular modeling, thermodynamics, solubility, QSPR, separation science
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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】Modified Connectivity Indices and Their Application to QSPR Study
仲崇立, Chunsheng Yang and Chongli Zhong*
J. Chem. Inf. Comput. Sci. 2003, 43, 1998-2004,-0001,():
-1年11月30日
A modified adjacency matrix was developed to delineate the chemical graph of a compound, in which the element aii along the diagonal of the matrix reflects the numbers of the lone-pair electrons and
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【期刊论文】Open-Cell Model Equation of State for Liquids. 2. Polymer Solutions and Blends
仲崇立, Chongli Zhong, Wenchuan Wang, * and Huanzhang Lu
Macromolecules 1995, 28, 7737-7743,-0001,():
-1年11月30日
The open-cell model equation of state (OCM EOS) proposed in the preceding paper by the authors has been extended to polymer-solvent and polymer blend systems, covering a variety properties, including P-V-T relations, the excess volume and enthalpy, the activity of solvents, and phase diagrams. Compared with the well-recognized Simha and Somcynsky EOS, the OCM EOS presents a better description of P-V-T relations and phase diagrams. Besides, through a set of proper binary interaction parameters, good correlation of the excess properties can be achieved. In conclusion, as an improvement over the existing hole theory EOSs, the OCM EOS is capable of describing liquid mixture properties with satisfactory accuracy.
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仲崇立, Hongyu Yang, Chongli Zhong*
J. of Supercritical Fluids 33 (2005) 99-106,-0001,():
-1年11月30日
The SAFT equation of state (EOS) combined with a one-parameter mixing rule was used to evaluate the capability of the SAFT approach for modeling the solubility of solid aromatic compounds in supercritical fluids (SCFs) with cosolvents. Binary interaction parameters were obtained by fitting the phase equilibrium data of the constituent binary systems. The SAFT EOS was used to predict the solubility of solids in carbon dioxide with cosolvents for five systems, and the overall average absolute relative deviation (AARD) was 20.43%. For the other 11 systems, the binary interaction parameters between the solids and the cosolvents were obtained by fitting the ternary solubility data, and the overall AARD was 16.45%. Comparison with the PRSV EOS showed that the SAFT EOS was superior in terms of both prediction and correlation. The present work demonstrates that the SAFT approach is useful for modeling the solubility of solids in SCFs with cosolvents with reasonable accuracy.
Aromatic compound, Solubility, Supercritical fluid, Cosolvent, SAFT
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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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【期刊论文】Renormalization group theory for fluids including critical region. Ⅱ. Binary mixtures
仲崇立, Jianguo Mi, Chongli Zhong*, Yi-Gui Li
Chemical Physics 312 (2005) 31-38,-0001,():
-1年11月30日
In our previous work [J. Mi, C. Zhong, Yi.-G. Li, J. Chen, Chem. Phys., 305 (2004) 37-45], an equation of state (EOS) based on the combination of renormalization group theory (RG) and the statistical associating fluid theory (SAFT) was proposed for describing pure fluid thermodynamic properties both inside and outside critical region, which was extended to binary mixtures in this work. A variety of binary systems were considered in this work, including nonpolar/nonpolar, /polar, nonpolar/associating and associating/associating mixtures. Two adjustable parameters are required by the new EOS for each binary system, which are obtained by fitting the vapor-liquid equilibria (VLE) data at one emperature. The calculated results show that the new EOS gives satisfactory predictions for critical properties as well as the VLE at other temperatures, both inside and outside critical region. This work demonstrates that RG theory is a very useful tool for accurately describing fluid properties inside critical region, and a combination of it with SAFT EOS can lead to a new EOS possessing the advantages of both heories, applicable to the whole phase equilibrium region of binary mixtures.
Renormalization group theory, Critical phenomena, SAFT, Thermodynamics
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