Molecular dynamics simulation of self-diffusion and structure in <i>N</i>-methylformamide

FENG Huajie; NIE Jingjing; SUN Zhenfan; CHEN Liuping

doi:10.11949/j.issn.0438-1157.20141541

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

更新时间：2025-12-10

- Molecular dynamics simulation of self-diffusion and structure in N-methylformamide
- CIESC Journal Issue 5, Pages: 1683-1689(2015)
- 作者机构：
  
  1. 海南师范大学化学与化工学院,海南,海口,571158
  2. 中山大学化学与化学工程学院,广东,广州,510275
- 作者简介：
- 基金信息：
  
  supported by the Natural Science Foundation of Hainan Province (212014).
- DOI：10.11949/j.issn.0438-1157.20141541
  CLC： Q021.4
- Online First：05 May 2015，
  
  Published：05 May 2015
- 稿件说明：
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FENG Huajie, NIE Jingjing, SUN Zhenfan, et al. Molecular dynamics simulation of self-diffusion and structure in N-methylformamide[J]. CIESC Journal, 2015, (5): 1683-1689. DOI: 10.11949/j.issn.0438-1157.20141541.
DOI：

FENG Huajie, NIE Jingjing, SUN Zhenfan, et al. Molecular dynamics simulation of self-diffusion and structure in N-methylformamide[J]. CIESC Journal, 2015, (5): 1683-1689. DOI: 10.11949/j.issn.0438-1157.20141541. DOI：

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。

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.

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

DOI：10.11949/j.issn.0438-1157.20141541

摘要

Abstract

关键词

Keywords

references