Design of Novel Functional Nanospace and Nanocalorimetry Analysis with Moleqular Simulation

吸附质与吸附剂之间的相互作用在纳米空间中由于表面物理吸附势的重叠而增强。表面吸附热的测量提供了位深的信息。然而，亚单层吸附的测量是必不可少的估计吸附剂-吸附剂的直接相互作用。此外，亚单分子层等温吸附热的测定也是必要的。需要非常灵敏的吸附测量仪器和量热计。本研究将激光位移传感器与敏感石英弹簧相结合，实现了亚单层吸附的测量。纳米量热计与真空系统的结合使得亚单层吸附热的测量成为可能，分子吸附热反映了分子-固体表面势。然而，实验上测量吸附分子的热振动能是非常困难的。在这里我介绍了分子模拟，并考虑了表面吸附分子的动能。303 K时吸附分子的最稳定位置是由吸附分子之间的相互作用决定的。计算机模拟为分子筛或特殊存储材料的设计提供了可能。

The interaction between adsorbate and adsorbent is enhanced in the nanospace becouse of the overlap of the surface physisoption potentials. Measurement of the suface isosteric heat of adsorption provides the information of the potential depth. However, the measurement of sub-monolayer adsorption is indispensable to estimate the adsorbate-adsorbent direct interaction. In addition the measurement of isosteric heat of adsorption at sub-monolayer region is also necessary. Very sensitive adsorption measurement apparatus and calorimeter are needed. In this study, laser position sensor and sensitive quartz spring were combined, and sub-monolayer adsorption was able to be measured. Combination of nano-calorimeter and vacuum system made the possibility of sub-monolayer heat of adsorption measurement.Heat of adsorption by molecular adsorption reflects the molecule-solid surface potential. However, it is very difficult to measure the thermal vibration energy of adsorbed molecules experimentally. Here I introduced molecular simulation, and the kinetic energy of surface adsorbed molecules was considered. The most stable position of adsorbed molecule at 303 K was determined by mutual interaction with adsorbed molecules. Computer simulation provides possibility of design of molecular sieves or special storage materials.