Molecular dynamics simulation of self-diffusion and structure in N-methylformamide

doi:10.11949/j.issn.0438-1157.20141541

Abstract

Abstract: Density, self-diffusion coefficients and structural properties of N-methylformamide were studied by molecular dynamics simulation over wide ranges of temperature and pressure. The simulation results agreed well with the experiment of diffusion, and the average relative deviation was 7.3%, which suggested that one can use the simulation method as a powerful tool to obtain self-diffusion coefficients over wide ranges of temperature and pressure, under which it was rather difficult for experiments. In N-methylformamide, oxygen and amino hydrogen formed strong hydrogen bond, while oxygen and carbonyl hydrogen formed weak interaction. The temperature effects were more pronounced than the pressure effects on self-diffusion coefficients and radial distribution functions.

Key words: molecular simulation, diffusion, transport, hydrogen bond, amide, high pressure

摘要： 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。

关键词: 分子模拟, 扩散, 传递, 氢键, 酰胺, 高压

CLC Number:

TQ021.4

FENG Huajie, NIE Jingjing, SUN Zhenfan, CHEN Liuping. Molecular dynamics simulation of self-diffusion and structure in N-methylformamide[J]. CIESC Journal, 2015, 66(5): 1683-1689.

冯华杰, 聂晶晶, 孙振范, 陈六平. N-甲基甲酰胺的自扩散和结构性质的分子动力学模拟[J]. 化工学报, 2015, 66(5): 1683-1689.

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