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用分子动力学模拟方法，重新确定了液氮的范德瓦尔参数．结合光谱数据，建立了适用于计算机模拟的Ｎ２的位能函数，函数形式采用量子力学力场．所得的范德瓦尔参数σ等于３．７９６，ε等于０．２４９８ｋＪ／ｍｏｌ．用得到的Ｎ２的位能函数对２１６个Ｎ２分子在三个不同温度下进行分子动力学模拟，计算了液氮的密度和蒸发热，计算结果和实验值的误差大约分别为１％和２％．
Using the molecular dynamics simulation method, the Van de Waal parameters of liquid nitrogen were redetermined. Combined with the spectral data, a potential energy function of N2 suitable for computer simulation is established, and the function form uses the quantum mechanical force field. The resulting van der Waal parameter σ is equal to 3.796 and ε is equal to 0.2498kJ / mol. Using the obtained N2 energy function, molecular dynamics simulations were performed on 216 N2 molecules at three different temperatures to calculate the density of liquid nitrogen and the heat of vaporization. The errors of the calculated results and experimental values were about 1% and 2%, respectively. .