Design of Novel Functional Nanospace and Nanocalorimetry Analysis with Moleqular Simulation

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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.