蔡政亭
量子化学、分子反应动力学和分子模拟
个性化签名
- 姓名:蔡政亭
- 目前身份:
- 担任导师情况:
- 学位:
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学术头衔:
博士生导师
- 职称:-
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学科领域:
物理化学
- 研究兴趣:量子化学、分子反应动力学和分子模拟
蔡政亭,硕士,教授,博士生导师。1969年毕业于山东大学化学系,留校任教,1979-1982年在山东大学化学系读物化专业硕士研究生,导师为邓从豪院士。1988年晋升副教授,1994年晋升教授,1996年选拔为博士导师。1993年和1997年两次赴美国纽约大学、2001年赴新加坡国立大学,2002年赴香港城市大学作高访学者。主要研究方向为量子化学、分子反应动力学和分子模拟,作为主要研究人员参加了国家自然科学基金七五、八五重大项目,主持了三项国家自然科学基金项目和一项高校博士点基金项目。主讲了5门硕士和博士课程,指导硕士、博士研究生近20名。在国内外核心期刊发表学术论文140余篇,并为两本学术专著撰写专题评论。作为主要人员曾获国家教委科技进步二等奖3项,获山东省自然科学优秀论文一等奖、山东省科学技术进步三等奖各1项。对项目全面负责并作理论分析。
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2076
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成果阅读
335
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成果数
10
【期刊论文】Molecular simulation study of alkyl monolayers on the Si(111) surface
蔡政亭
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-1年11月30日
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【期刊论文】Molecular simulation study of alkyl monolayers on the Si(111) surface
蔡政亭, Shi-Ling Yuan, *a Zheng-Ting Caia and Yuan-Sheng Jiang ab
New J. Chem., 2003, 27, 626-633,-0001,():
-1年11月30日
The structure of eight-carbon monolayers on the H-terminated Si(111) surface was investigated by a molecular simulation method. Molecular mechanics calculations showed that the best substitution percentages on the Si(111) surface were 50% for octene or octyne-derived monolayers and 40% for the styrene or phenylacetylene-derived monolayers. These values are in good agreement with the experimental results. After a two-dimensional cell containing alkyl chains and four layers of Si atoms was constructed, the densely packed and well-ordered monolayer on the Si(111) surface can be shown at the molecular level. At the same time, the thickness of the monolayers and the tilt angle of the alkyl chain were also calculated. Additionally, the theoretical calculations showed that the C=C bond of the alkyne only reacts once with the H-terminated Si(111) surface, that is only one Si-C bond per organic molecule is formed on the Si(111) surface, which verifies the experimental results. It is thus shown that molecular simulation can provide otherwise inaccessible microscopic information at the molecular level, and may be considered as a useful adjunct to experiments.
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【期刊论文】Quantum dynamical studies for photodissociation of H2O2 at 248 and 266 nm
蔡政亭, Zheng T. Cai, a) Dong H. Zhang, b) and John Z. H. Zhang
,-0001,():
-1年11月30日
A new quantum mechanical study on UV photodissociation of H2O2 at 248 and 266 nm using a 2D fit to the Schinke-Staemmler's (SS) potential energy surface (PES) [Chem. Phys. Lett. 145, 486 (1988)] is reported. The rotational distributions of the product OH on both the A and B surfaces are found to be considerably hotter than those obtained in a previous quantum study [J. Chem. Phys. 98, 6276 (1993)] using an empirical PES with a very weak dependence on the torsional angle. The new calculation shows that the rotation distributions in both the A and B states are Gaussianlike with a maximum at j=8 on the A surface and at j=9 on the B surface at 248 nm. Similar distributions are found at 266 nm, but with the maximum shifting lower by approximately one quanta in both the A and B states. The dissociation preferentially produces OH rotations with a high j1~j2 correlation. These conclusions are in excellent agreement with the classical calculation of Schinke-Staemmler at 193 nm photolysis. Although the j distribution (rotation of OH) is similar on both surfaces, the j12(j12=j1+J2) distribution, which reflects the vector correlation of j1 and j2, is quite different on two surfaces. Our calculation shows that the A surface gives rise to more bending excitation than the B surface, reflected by a hotter j12 distribution on the A surface. The A and B state branching ratio of H2O2 is also evaluated at 248 and 266 nm photolysis.
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【期刊论文】ONIOM Study of One-Carbon Unit Transfer From Imidazolidine to dUMP Analogue
蔡政亭, C. S. QI, D. C. FENG, Z. T. CAI
,-0001,():
-1年11月30日
The ONIOM quantum mechanics method is used in this article to study one-carbon unit transfer from an imidazolidine to 6-aminouracil derivates. The computation results show that this reaction can be completed via three paths, owing to the three different proton transfer modes. Each path experiences three processes of nucleophile attacking, proton transferring, and bond rupturing. The focus of discussion falls on the proton transfer process. By analyzing the calculation results, we find that the direct proton transfer is the preferable pathway.
H4folate cofactor, one-carbon unit transfer, density functional theory (, DFT), , dUMP, dTMP
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【期刊论文】Mesoscopic simulation study on phase diagram of the system oil/water/aerosol OT
蔡政亭, Shi-Ling Yuan a, b, Zheng-Ting Cai a, *, Gui-Ying Xu b, Yuan-Sheng Jiang a
Chemical Physics Letters 365(2002)347-353,-0001,():
-1年11月30日
A simple model, i.e., sodium bis(2-ethylhexyl) sulfosuccinate (AOT) represented by one-head and two-tail beads tied together by a harmonic spring and water or iso-octane by one bead, was put forward via dissipative particles dynamics (DPD) simulation method. Using the changes of interfacial tension between water and oil phase, a ternary phase diagramof AOT/water/iso-octane system was drawn.
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【期刊论文】An ab initio study of the potential energy surfaces for Na+12 system
蔡政亭, Dacheng Feng, Congmin Kang, Chuansong Qi, Zhengting Cai *
Chemical Physics Letters 355(2002)285-288,-0001,():
-1年11月30日
Three ab initio potential energy surfaces of 2B2, 2A1 and 2R states for the Na+12 collision system are calculated on the QCISD(T)/LANL2DZ level. Three reaction channels, neutral reaction, chemical ionization and collision ionization, have been obtained based on analyzing the minimum energy reaction paths. The valence potential energy surfaces 2A1 and the ionic state 2B2 are crossed approximately at Rc=0.508nm. Na+I2→Na++I2 is an electronic non-adiabatic process.
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蔡政亭, Wan-Yong Ma, Zheng-Ting Cai *), Cong-Hao Deng
Chemical Physics Letters 304(1999)121-125,-0001,():
-1年11月30日
A new quantum scattering approach, linear combination of arrangement channels-scattering wavefunction(LCAC-SW) proposed by Deng and co-workers [Sci. China B 24 (1994) 463] is used to calculate the collinear state-to-state reaction probabilities for the F+H2(0)→HF(υ)+H system on the 6SEC potential energy surface(PES). The calculated results reflect the character of PES accurately (there is a 'shallow hollow' along the reaction coordinate on the 6SEC potential energy surface). They are compared with other theoretical research reported in the literature. It is shown that the LCAC-SW approach is one of the successful quantum scattering methods.
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【期刊论文】An extended LCAC-SW quantum scattering study on the ion-pair formation reactions
蔡政亭, Wan-Yong Ma, Zheng-Ting Cai *, Cong-Hao Deng
Chemical Physics Letters 304(1999)117-120,-0001,():
-1年11月30日
In this Letter the LCAC-SW method has been extended to study the reaction dynamics for ion-pair formation processes on an M+X2→M+ +X2-reaction system involving two potential energy surfaces, i.e., the covalence state (M+X2). and the ionic state (M+ +X2-), and their crossing effect. The working equations for calculating the state-to-state probability have been derived based on the above two-state model, and the collinear state-selected probabilities for M+I2→M+ +I2-(M=Na, K, Cs)ion-pair formation systems have been obtained.
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蔡政亭, Xiaomin Sun, Dacheng Feng, Zhengting Cai, and Wensheng Bian
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-1年11月30日
For the Cs+I2 collision system, a systematic theoretical study is first reported using the ab initio method. Three of eight possible channels are considered. The nonadiabatic coupling between the covalent state and the ionic one is calculated from different angles, especially the T-shape collision. The complete ion-pair formation potential energy surfaces of the T-shape collision in two electronic states (ionic 2B2 state and covalent 2A1 state) and the reactive surface of the linear collision are constructed at the QCISD(T)/SDD level. The main features of potential energy surfaces, such as the minimum energy reaction path, the crossing radius (Rc), and energy minimum geometries, are analyzed. The cross section of this titled system is calculated based on the harpoon mechanism and compared with the available experimental data and those obtained for the M+I2 (M=Li, Na) systems.
ab initio two-state potential energy surfaces,, nonadiabatic coupling,, ion-pair formation,, cross section.,
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蔡政亭, Qing An Qiao a, Zheng Ting Cai a, *, Da Cheng Feng a, Yuan Sheng Jiang a, b
Biophysical Chemistry 110(2004)259-266,-0001,():
-1年11月30日
A theoretical study for the water-assisted mechanism in one-carbon unit transfer reaction catalyzed by glycinamide ribonucleotide transformylase (GAR Tfase) is investigated in which the proton transfers in an indirect way and the energy barrier for each transition state has been lowered about 80-100 kJ/mol when compared with the corresponding one in a nowater-involved mechanism. There are two possible pathways in each mechanism: one is concerted and the other is stepwise. Our results have verified the presumption from experiments that one water molecule can assist to achieve the whole reaction. Because the addition of this water molecule in the transition states can relax the strong strain in the unstable system and greatly lowered the energy barrier. The water-assisted paths are preferable to the no-water-involved ones and the bulk solvent effect of water is also discussed.
One-carbon unit transfer, Water-assisted mechanism, Density Function Theory (, DFT),
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