| 用NPT系综模拟计算方阱位能流体 |
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| 引用本文： | 郭明学,汪文川.用NPT系综模拟计算方阱位能流体[J].计算机与应用化学,1991,8(3):211-215. |
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| 作者姓名： | 郭明学 汪文川 |
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| 作者单位： | 北京化工学院化工系，北京化工学院化工系，北京化工学院化工系 |
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| 摘 要： | 本文介绍了 NPT 系综原理及其计算机实施步骤;应用作者编制的计算机程序模拟计算了方阱流体的性质,表明该程序能够正确地描述方阱流体的行为。当采用其它势能函数时,也可以模拟计算其它模型流体的性质。
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| 关 键 词： | 方阱流体 NPT系综 模拟计算 流体 |
Computer Simulation of NPT Ensemble for Square Well Fluids |
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| Guo Mingxue Wang Wenchuan Lu Huanzhang.Computer Simulation of NPT Ensemble for Square Well Fluids[J].Computers and Applied Chemistry,1991,8(3):211-215. |
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| Authors: | Guo Mingxue Wang Wenchuan Lu Huanzhang |
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| Abstract: | Computer simulation of NPT ensemble for square well pure fluids were discussed and
carried out on a super microcomputer(AST 386)in terms of the Monte Carlo method.Re-
sults show that our program well describes the behavior of the square well model fluids,
and in principle,it can be applied to other model fluids. |
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| Keywords: | Simulation Ensemble Square well fluid |
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