| 摘要 |
<p>PROBLEM TO BE SOLVED: To obtain a simulation matching the purpose of analysis by calculating the vibration spectrum concerning the position through the use of the time and the position of an atom or a molecular at each time so as to decide the phase or the state of the atom or the molecule. SOLUTION: Coordinate data of individual atom within the range of a fixed time is inputted (101). The average coordinate of the inputted atomic coordinates within a calculation period is calculated (102). The difference between the coordinates of the individual atom and the average coordinate is calculated to obtain the deviation from the central position of atomic motion (103). The deviation of these atomic motions from the central position is Fourier-integrated over a fixed range of time to obtain the spectrum of atomic vibration called intensity distribution with respect to the frequency (104). Peaks are detected from obtained spectra of these atoms to find a maximum peak intensity Amax to compare its size with a threshold obtained from the spectra (107). When Amax is larger than the threshold, the atoms are judged to be in the liquid state, but when Amax is smaller than the threshold, the atoms are judged to be in the solid state (108).</p> |
