The results are in accord with computer-aided molecular simulation.

所得结论与计算机分子模拟结果一致。

In the study of the field, molecular simulation will play an important role.

在该领域的研究中，分子模拟将发挥重要作用。

The development and main computational methods of molecular simulation were reviewed.

详细介绍了分子模拟技术和其主要计算方法。

Study the vapor-liquid phase equilibrium and radial distribution of water by molecular simulation;

介绍了汽液相平衡的测定方法、研究现状及气相色谱法在汽液相平衡研究中的应用。