钙钛矿型CaSiO_3解压缩和重压缩过程的分子动力学模拟

用分子动力学模拟方法 (MD)研究了 3 0 0K时钙钛矿型CaSiO3 ,从高压到负压的解压缩过程 .MD模拟获得的P V关系与实验数据相近 ,与已报道的MD模拟数据基本一致 ,所得体积模量也在实验数据分布范围内 .减压缩和重压缩的MD模拟数据与实验结果相似 .钙钛矿型CaSiO3 解压缩成非晶态时 ,存在两个结构破坏阶段 :破坏硅氧八面体和破坏钙氧二十面体 .当钙氧二十面体被破坏后 ,重压缩不能得到钙钛矿型结构 .只要钙氧二十面体未被破坏 ,重压缩可恢复钙钛矿型结构 .本研究得到的结果尚未见相关报道 .由MD模拟数据计算了CaSiO3 系统的红外光谱 ,分析这些数据可知钙钛矿型CaSiO3 解压缩非晶化是一个二阶软模相变 .研究表明钙钛矿型CaSiO3 结构存在一个等容的亚稳极限 ,其解压缩非晶化是一个受动力学控制的亚稳状态 .     

Dynamic Study of Gemini Surfactant and Single-chain Surfactant at Air／Water Interface

Molecular dynamics (MD) simulation are used to study the properties of gemini surfactant of ethyl-α,ω-bis(dodecyldimethylammonium bromide) (C12C2C12) and dodecyl-trimethylammonium bromide (DTAB) at the air/water interface, respectively. In the two systems,t he surfactant concentrations are both 28 wt.%, and other conditions are also the same. After reaching the thermodynamic equilibrium, the concentration profiles, the radial distributions functions (RDF) and the mean squared displacement (MSD) are investigated. The results reveal that the surface activity of C12C2C12 surfactant is higher than DTAB surfactant.     

分子筛模型中非骨架离子位置的研究

从理论上研究了非骨架阳离子可能的分布位置．计算了分子筛晶体基本结构单元在整个空间的静电势分布，找出空间中静电势的各个极小点．在静电势最低点逐个放置钠离子，优化，重新计算模型分子筛的电势分布．研究了阳离子放置过程中静电势变化的趋势．     

Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitors

The discovery of selective cyclooxygenase-2 (COX-2) inhibitors represents a major achievement of the efforts over the past few decades to develop therapeutic treatments for inflammation. To gain insights into designing new COX-2-selective inhibitors, we address the energetic and structural basis for the selective inhibition of COX isozymes by means of a combined computational protocol involving docking experiment, force field design for the heme prothetic group, and free energy perturbation (FEP) simulation. We consider both COX-2- and COX-1-selective inhibitors taking the V523I mutant of COX-2 to be a relevant structural model for COX-1 as confirmed by a variety of experimental and theoretical evidences. For all COX-2-selective inhibitors under consideration, we find that free energies of binding become less favorable as the receptor changes from COX-2 to COX-1, due to the weakening and/or loss of hydrogen bond and hydrophobic interactions that stabilize the inhibitors in the COX-2 active site. On the other hand, COX-1-selective oxicam inhibitors gain extra stabilization energy with the change of residue 523 from valine to isoleucine because of the formations of new hydrogen bonds in the enzyme-inhibitor complexes. The utility of the combined computational approach, as a valuable tool for in silico screening of COX-2-selective inhibitors, is further exemplified by identifying the physicochemical origins of the enantiospecific selective inhibition of COX-2 by -substituted indomethacin ethanolamide inhibitors.     

Optimum gas chromatographic conditions in wall-coated capillary columns. Extended and simplified forms of the Golay-equation

Band broadening in capillary columns is satisfactorily described by the Golay-equation extended to situations of appreciable pressure drop by Giddings. In practice, however, several simplifications are often made. The effect of these simplifications on the calculated values of the minimum plate height and optimum carrier gas velocity are treated systematically.     

A Dynamic Analysis and Numerical Simulation of Explosive Development of an Extratropical Cyclone Over Land

The present paper has made a dynamic and diagnostic study of the process of explosive deepening of an extratropical cyclone over North China on April 25-26, 1983, in order to gain an insight into the physical mechanism of explosive development of cyclone over land. It turns out that this cyclone occurred in the strong baroclinic zone, and the vorticity and thermal advection triggered the initial development of the cyclone. Subsequently, as the rainfall increased, the effect of condensational heating became more and more important. During the time period of rapid intensification (from 1200GMT 25 to 0000GMT 26 April, 1983, the central surface pressure fell down from 998. 2 to 988. 3 hPa), the peak of diabatic heating profile continuously descended, leading to a rapid increase in heating amount in the lower troposphere. This condition is favorable to the explosive development of rotational circulation or vortex. The numerical simulations have further demonstrated the importance of the lowering of heating p     

毛细管电色谱中双电层叠加的研究

通过流动相中电解质浓度对毛细管电色谱柱效能的流动相平均线速度的影响，研究了ＣＥＣ中双电层叠加现象。提出选择合适电解质组成的浓度及在制备色谱柱过程中避免细小和破碎的固定相颗粒进入柱中，以有效地减小双电层叠加作用。     

扩散限制聚集与粘性指化图案的模拟研究

扩散限制聚集与粘性指化图案的模拟研究顾健德，田安民，鄢国森（四川大学化学系，成都，６１００６４）关键词ＤＬＡ，粘性指化，计算机模拟大自然经常以非常奇妙的方式向人们展示其魅力，吸引人们不断去思考和探索．四川大学图书馆文献阅览室的玻璃顶棚上出现的粘性指化...     

冷态德士古气化炉流场与停留时间分布的研究

测定了德士古气化炉的冷态速度分布和停留时间分布。结果表明：德士古气化炉内在轴向２．５～３．０倍直径范围内存在回流，最大回流量为射流量的３．５倍左右；在平均停留时间之前，已有５０％左右的物料逸出炉外。本文指出，德士古气化炉中存在的问题，如结渣、耐火砖寿命短、有效气体成分偏低均与炉内流场有关。