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化工学报  2015 

N-甲基甲酰胺的自扩散和结构性质的分子动力学模拟

DOI: 10.11949/j.issn.0438-1157.20141541, PP. 1683-1689

Keywords: 分子模拟,扩散,传递,氢键,酰胺,高压

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Abstract:

采用分子动力学模拟方法系统研究了宽广的温度和压力范围内N-甲基甲酰胺的密度、自扩散系数和结构性质。结果表明,自扩散系数的模拟值与文献实验值吻合得很好,平均相对误差为7.3%。N-甲基甲酰胺中的氧原子与氨基上的氢原子形成强烈的氢键,而氧原子与羰基上的氢原子的相互作用很弱。自扩散系数和径向分布函数都是受温度的影响比受压力的影响更明显。

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