CAJ | 학술논문

采用分子动力学方法(MD)研究了水在不同温度下的内能、粘度、扩散系数及径向分布函数.研究结果表明,随着温度的升高,内能增加,粘度系数减小,扩散系数增大,且粘度系数和扩散系数符合Arrhenius行为.从径向分布函数的分析町知,温度升高,加剧了水分子的运动和碰撞,改变了水的微观结构,使内能增加,从而改变了水的粘度系数和扩散系数.
채용분자동역학방법(MD)연구료수재불동온도하적내능、점도、확산계수급경향분포함수.연구결과표명,수착온도적승고,내능증가,점도계수감소,확산계수증대,차점도계수화확산계수부합Arrhenius행위.종경향분포함수적분석정지,온도승고,가극료수분자적운동화팽당,개변료수적미관결구,사내능증가,종이개변료수적점도계수화확산계수.
Molecular dynamics (MD) simulations are performed to simulate the internal energy,viscosity,diffusion coefficients and radial distribution functions of water at different temperatures.The results show that with increasing temperature,when the internal energy of water is increased that the viscosity coefficients are decreased and diffusion coefficients are increased.The viscosity coefficient and diffusion coefficient are accord with the Arrhenius behavior.From the radial distributions analysis,it is known that the motion of water molecules and collisions is aggravated by the temperature increasing,which changes the microstructure of water.So it makes internal energy increase and changes the viscosity coefficients and diffusion coefficients.