奎尼丁分子印迹聚合物的制备及其吸附性能

以奎尼丁(Quinidine)为模板分子,合成奎尼丁分子印迹聚合物(MIP)。通过封管聚合法研究不同功能单体对奎尼丁分子印迹聚合物的影响,并运用Scatchard方程研究奎尼丁分子印迹聚合物选择吸附特性。以甲基丙烯酸(MAA)为功能单体合成的分子聚合物具有较高的选择吸附性,并且印迹聚合物大于非印迹聚合物的吸附量。奎尼丁印迹聚合物用于临床对奎尼丁的富集与检测有应用前景。     

异质扩散过程中ES势垒的计算

利用分子动力学中的静态结构计算方法对Pd，Ag及Cu原子在面心立方铜的台阶表面扩散过程中的Ehrlich-Schwoebel(ES)势垒进行了模拟计算，研究了各种台阶表面情况下增原子扩散过程中的ES势垒；讨论了与衬底互溶的金属和与衬底不互溶的金属增原子扩散的ES势垒的异同，并将模拟结果与同质情况的研究结果进行了对比. 结果表明： 1)在同质和异质扩散过程中ES势垒随着台阶高度的变化关系是相似的，即随着台阶高度的增加，ES势垒逐渐增加；当台阶高度达到某一高度时ES势垒将趋于定值. 2)在跳跃机理下，与Cu互溶的金属(Pd)在Cu表面台阶上扩散的ES势垒最大，其次是Cu，最小的是与Cu不互溶的金属 (Ag)；而在交换机理下，与Cu不互溶的金属(Ag)在Cu表面台阶上扩散的ES势垒最大，其次是Cu，最小的是与Cu互溶的金属(Pd). 3)对大多数台阶的情况，交换机理支配着原子在台阶边缘的扩散行为；且表面台阶高度对交换扩散过程影响较大.     

曲率能对热力学驱动力的影响

为了研究曲率能对核裂变热力学驱动力（TDF）的影响,首先利用包含曲率能的截断版小液滴模型计算了200Pb和224Th的位垒和熵垒,对比液滴模型的计算结果表明:曲率能未改变224Th的位垒鞍点,却将200Pb的位垒鞍点向后推移。能级密度参数的形变关系越强则两系统的熵垒鞍点越靠近基态。为了进一步探究曲率能如何通过位势和熵势影响TDF,以断前中子多重性（PNM）为探针,通过两种方案进行了模拟,结果表明:曲率能降低了两系统的位势驱动力,而增强了其熵势驱动力。结合PNM的计算表明,前一种效应要比后一种效应明显,因此曲率能总体减弱了200Pb和224Th的TDF,进而延缓了两系统的核裂变进程。In order to study the effect of curvature energy on the thermodynamic driving force (TDF) of nuclear fission, the potential and entropy barrier of 200Pb and 224Th systems are calculated by using the truncated droplet model including curvature energy, respectively. Compared with the liquid drop model, the results show that curvature energy does not affect the saddle point of 224Th, but pushes the saddle point of 200Pb backwards the ground state. The stronger the deformation dependence of the level density parameter is, the closer the saddle point of entropy barrier for these systems is to the ground state. In order to further investigate how curvature energy affects TDF through nuclear potential and entropy, respectively, the prescission neutron multiplicity (PNM) is selected as the probe, some simulations based on two schemes are carried out. The results show that curvature energy reduces the potential driving force of 200Pb and 224Th, and enhances the entropy potential driving force. Combined with the calculations and analyses of PNM, the former effect is more obvious than the latter, so curvature energy weakens TDF of two systems on whole, thus delaying the nuclear fission process of two systems.