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小讨厌123新虫 (小有名气)
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[求助]
关于Pt-Ar 仿真问题
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我想按照文献的模拟，重复模拟，想仿一下Pt衬底上Ar的蒸发，有一些问题不太清楚 1、文献中给出pt使用（111）面，我想知道具体哪个截面，对模拟有影响吗？我建模不会建（111）面，直接使用Pt是否可以。 2、文献中使用的LJ 势是已经改进的公式，这个要怎么应用到我的模拟中呢？ 3、文献中说The simulation process is divided into three parts: the velocity-scaling period, the equilibration period, and the heating period. During the velocity-scaling period 0–500 ps, the velocity of each argon atom is scaled at every time step so that the system temperature remains constant. This is followed by the equilibration period 500–1000 ps in which the velocity scaling is removed, and the argon atoms are allowed to move freely and equilibrate. The wall temperature during these two steps is the same as the initial system temperature. At the start of the heating period 1000–4000 ps, the wall temperatures are step changed to a different temperature, and the heating and/or cooling process of the argon is observed. 我想知道这个具体用的是什么系统？ 4、这个模拟可否有人帮我做一下，可以给酬劳 文献的具体细节及模型如下 The simulation domain is a nanochannel in the form of a cuboid， The domain consists of two platinum Pt walls and argon Ar fluid. Pt atoms, arranged in a fcc 111 structure, constitute the Pt wall. The x and y dimensions are 6.117 nm6.117 nm, respectively; the z direction represents the channel height. A thin liquid argon film of thickness t film is placed on each Pt wall. The remaining volume is occupied by argon vapor. Both liquid and vapor are initially at their respective saturation states at 90 K. The simulation domain contains 3465 Pt atoms. The time step is 5 fs. The atomic interaction is governed by the modified Lennard-Jones LJ potential, as defined by Stoddard and Ford,14 U MLJr = 4 r12 − r6 +6r cut12 − 3r cut6 rcut r 2 −7r cut12 − 4r cut6 . 1 The above potential form is employed for both Ar–Ar and Ar–Pt interactions with the following values: Ar–Ar=3.4 10−10 m, Ar–Ar=1.6710−21 J, Ar–Pt=3.08510−10 m, and Ar–Pt=0.89410−21 J. The cutoff radius for both Ar–Ar and Ar–Pt interactions is set as r cut=4Ar–Ar. The force of interaction is calculated from the potential function as follows: F =−U. The argon atoms are subjected to six boundaries, two in each of the x, y, and z directions. The boundaries in the x and y directions are periodic. The boundaries in the z direction are the Pt walls. The “fluid-wall thermal equilibrium model” is used to numerically simulate heat transfer between wall and fluid atoms.1,15 The equations and parameters implemented are nondimensional.16 The algorithm used to calculate the atomic force interactions is the linked-cell algorithm, which is a cell-based method and involves data organization.17 The integrator method used here is the velocity-Verlet method.18 The simulation process is divided into three parts: the velocity-scaling period, the equilibration period, and the heating period. During the velocity-scaling period 0–500 ps, the velocity of each argon atom is scaled at every time step so that the system temperature remains constant. This is followed by the equilibration period 500–1000 ps in which the velocity scaling is removed, and the argon atoms are allowed to move freely and equilibrate. The wall temperature during these two steps is the same as the initial system temperature. At the start of the heating period 1000–4000 ps, the wall temperatures are step changed to a different temperature, and the heating and/or cooling process of the argon is observed.  搜狗截图15年11月03日0924_1.png |
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