The result indicates that the mg2 + ion around the binding site is very important to stabilize the binding of the ligand to the receptor . the binding free energy estimated by the empirical function favors the system with one mg2 + ion , in which the free energy is about 5 kcal / mol less than the system with mg2 + ion 含有mg2 +离子的情况下比不含mg2 +离子的体系之间的自北京工业大学工学硕士论文一由能之差为一5kcal m ，结果说明结合位点处的mg ‘ ”离子对稳定配体与受体的结合起了重要作用。
The thermodynamic free energy on mixing and the spinodal equation in ternary homopolymer blends were obtained by making plausible approximation based on flory ' s equation of state theory . because of the non - linear behavior of the spinodal equation , a numerical solution approach was used and succeeded in solving the problem . spinodal of polystyrene ( ps ) / poly ( vinyl methyl ether ) ( pvme ) / poly ( 2 , 6 - dimethyl - 1 , 4 - phenylene oxide ) ( ppe ) were simulated over a wide temperature range and the calculated result was coincidence with that of the literature 将上述方法用于已知状态方程参数的二元均聚共混体系聚苯乙烯（ ps ） /聚甲基乙烯基醚（ pvme ） ，三元均聚共混体系聚苯乙烯（ ps ） /聚甲基乙烯基醚（ pvme ） /聚2 ， 6 -二甲基1 ， 4 -苯撑氧（ ppe ） ,得到一系列不同温度下的spinodal相图，预测结果与文献报道吻合，在此基础上进一步研究了聚合物的分子量对体系相行为的影响。
Because of the existence of the holes in the system , the molecular fraction q should considered into the free energies and the gibbs functions . when there are few holes or none existing in the system , i . e . , , it corresponds to the liquid state or solid state ; when there are lots of holes and a few atoms existing in the system , i . e . , , it corresponding to the gas state 为了进一步研究固、液、气三相之间的转变，我们引入空格点并定义了占据率q ，当空格点几乎没有或很少时，即q 1 ，系统对应的是固态或液态；而当空格点很多时，即q 0系统中原子很少，系统对应的则是气态。
