一种模拟热导率的非平衡分子动力学方法

A Nonequilibrium Molecular Dynamics Method for Thermal Conductivity Simulation

  • 摘要: 提出一种计算热导率的非平衡分子动力学(NEMD)方法,通过构造均匀内热源获得抛物线形温度分布,并基于Fourier导热定律计算热导率,与Müller-Plathe发展的反扰动非平衡分子动力学(RNEMD)方法相比,不仅具有能量动量守恒和收敛性好的优点,还克服了常规NEMD方法中热冷源区域存在局域热力学非平衡的问题,并有模拟系统温差影响小的特点.对液态氩的热导率进行模拟并与RNEMD方法的模拟结果进行对比.

     

    Abstract: A nonequilibrium molecular dynamics(NEMD) method based on construction of uniform internal heat source for simulating thermal conductivity is put forward.The method holds energy and momentum conservations and shows rapid convergence comparable to the reversed NEMD(RNEMD) method.It overcomes the local thermodynamic nonequilibrium problem of hot/cold source regimes in traditional NEMD schemes.Compared with the RNEMD method,the method may cause smaller temperature difference and density inhomogeneity in the simulated molecule system.The method is used to simulate thermal conductivity of liquid argon and is compared with the RNEMD method.

     

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