CAJ | 학술논문

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。
채용분자동역학모의방법계통연구료관엄적온도화압력범위내N-갑기갑선알적밀도、자확산계수화결구성질。결과표명，자확산계수적모의치여문헌실험치문합득흔호，평균상대오차위7.3%。N-갑기갑선알중적양원자여안기상적경원자형성강렬적경건，이양원자여탄기상적경원자적상호작용흔약。자확산계수화경향분포함수도시수온도적영향비수압력적영향경명현。
Density, self-diffusion coefficients and structural properties ofN-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. InN-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.