| 摘要 |
<p>PROBLEM TO BE SOLVED: To provide a method of designing an adsorbent having excellent adsorption performance to a specific contaminant by obtaining the adsorption characteristic of an organic molecule in a adsorbent micro pores of the adsorbent via a molecular dynamics analysis method in order to manufacture a high- performance adsorbent filter aiming at removing of a gaseous organic contaminant in a clean room or in a substrate transfer container with an environment purifying function. SOLUTION: The method of analyzing the adsorption characteristic of a specific adsorbate to an adsorbent on a molecular dynamics basis includes processes of (1) preparing an analytic model of an organic molecule of the target adsorbate, (2) a micro pore model of the adsorbent, (3) simulating the adsorption process of the organic molecule adsorbate to the adsorbent via a molecular dynamics analysis method, (4) visually expressing the behavior of the adsorbent in the adsorbent pore, and (5) obtaining the adsorption energy of the adsorption system to estimate the adsorption performance of the adsorbent to the selected specific adsorbate.</p> |
