Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries
Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries
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DOI：
10.1080/08927021003752812
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发表时间：
2010-09
影响因子：
2.1
通讯作者：
M. Borg;G. Macpherson;J. Reese
中科院分区：
文献类型：
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作者：
M. Borg;G. Macpherson;J. Reese
我们提出了一种新的并行控制器，用于操纵任意几何区域的分子动力学（MD）模拟朝向所需的热力学和流体动力学状态。我们表明，控制器可以应用在域中的任何地方，以准确地设置初始MD状态，或仅在边界区域规定非周期性边界条件（PBCs）在MD模拟。的平均分子结构和速度自相关函数保持不变（当采样几个分子直径远离约束区域）时，与使用PBCs测量的分布相比。为了证明我们的新控制器的能力，我们将它们作为非PBCs并行应用于复杂的MD混合纳米通道和具有复杂耦合区域的混合MD连续模拟。控制器的方法是很容易扩展到多原子MD流体。
We present a new parallelised controller for steering an arbitrary geometric region of a molecular dynamics (MD) simulation towards a desired thermodynamic and hydrodynamic state. We show that the controllers may be applied anywhere in the domain to set accurately an initial MD state, or solely at boundary regions to prescribe non-periodic boundary conditions (PBCs) in MD simulations. The mean molecular structure and velocity autocorrelation function remain unchanged (when sampled a few molecular diameters away from the constrained region) when compared with those distributions measured using PBCs. To demonstrate the capability of our new controllers, we apply them as non-PBCs in parallel to a complex MD mixing nano-channel and in a hybrid MD continuum simulation with a complex coupling region. The controller methodology is easily extendable to polyatomic MD fluids.