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atk:添加_组合_修改经典势函数

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atk:添加_组合_修改经典势函数 [2019/04/29 10:16] – [MoS2 中的层内和层间内聚力] xie.congweiatk:添加_组合_修改经典势函数 [2019/04/29 10:21] – [参考] xie.congwei
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 为设置系统，请打开 //Builder//，搜索并添加数据库中的辉钼矿结构。通过在其周围绘制一个矩形来选择一个图层，并添加名为 “layer1” 的标记（通过 Selection Tools {{:atk:arrow.png?direct&5|}} Tags）。对第二层重复以上步骤，命名为 “layer2”。 为设置系统，请打开 //Builder//，搜索并添加数据库中的辉钼矿结构。通过在其周围绘制一个矩形来选择一个图层，并添加名为 “layer1” 的标记（通过 Selection Tools {{:atk:arrow.png?direct&5|}} Tags）。对第二层重复以上步骤，命名为 “layer2”。
  
-{{ :atk:builder_tag_mos2-20190429.png?direct&700 |}}+{{ :atk:builder_tag_mos2-20190429.png?direct&850 |}}
  
 将构型发送到 **ScriptGenerator**。 将构型发送到 **ScriptGenerator**。
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 ===== 参考 ===== ===== 参考 =====
  
 +
 +  * [1] (1, 2, 3, 4, 5) M Matsui and M. Akaogi: Molecular dynamics simulations of the structural and physical properties of the four polymorphs of TiO2. [[https://www.tandfonline.com/doi/abs/10.1080/08927029108022432|Mol. Sim. 6, 239 (1991)]]
 +  * [2] (1, 2) C.J. Fennell and J.D. Gezelter: Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics. [[https://aip.scitation.org/doi/10.1063/1.2206581|J. Chem. Phys. 124, 234104 (2006)]]
 +  * [3] (1, 2, 3, 4, 5) J.P. Trinastic, R. Hamdan, Y. Wu, L. Zhang, H.-P. Cheng: Unified interatomic potential and enery barrier distributions for amorphous oxides. [[https://aip.scitation.org/doi/10.1063/1.4825197|J. Chem. Phys. 139, 154506 (2013)]]
 +  * [4] (1, 2, 3) O. N. Kalugin, V. V. Chaban, O. V. Prezhdo: Microscopic Structure and Dynamics of Molecular Liquids and Electrolyte Solutions Confined by Carbon NanoTubes: Molecular Dynamics Simulations. [[https://www.intechopen.com/books/carbon-nanotubes-synthesis-characterization-applications/microscopic-structure-and-dynamics-of-molecular-liquids-and-electrolyte-solutions-confined-by-carbon|Carbon Nanotubes - Synthesis, Characterization, Applications (2011), Siva Yellampalli (Ed.)]].
 +  * [5] (1, 2) J.-W. Jiang, H.S. Park, T. Rabczuk: Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parameterization, mechanical properties and thermal conductivity [[https://aip.scitation.org/doi/10.1063/1.4818414|J. Appl. Phys. 114, 064307 (2013)]]
 +  * 英文原文：[[https://docs.quantumwise.com/tutorials/combining_potentials/combining_potentials.html|https://docs.quantumwise.com/tutorials/combining_potentials/combining_potentials.html]]
atk/添加_组合_修改经典势函数.txt · 最后更改: 2019/04/29 10:26 由 xie.congwei

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