清华大学《分子动力学》.pptVIP

下载本文档

31
0
约7.56千字
约 39页
2017-12-24 发布于浙江
举报
版权申诉

清华大学《分子动力学》.ppt

1、原创力文档（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。。
2、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击这里二次下载。
3、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
4、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
5、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
6、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
7、VIP文档为合作方或网友上传，每下载1次，网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档

清华大学《分子动力学》

CASE(1) - Couette Flow z CASE(2) - Contact Angle Simulation Mass: m[1]=1, m[2]=8, m[3]=0.8 L=25.05, W=6.56 H=10.29 T=1.2 i, j=1,2,3, 1 – red fluid, 2 -- wall, 3 – green fluid V CASE(3)- Rayleigh-Taylor instability generation(重力场) Dzwinel, W., Alda, W., Pogoda, M., and Yuen, D.A., 2000, Turbulent mixing in the microscale: a 2D molecular dynamics simulation, Physica D, Vol. 137, pp. 157-171. Fig. 1. The snapshots of MD simulations of the R–T instability for two particle systems: (A) closed; (B) open (the heavy fluid is coloured in light grey while the lighter one is dark grey, the black part of the figure is empty, i.e., it does not contain particles). Fig. 2. The effect of converging geometry obtained by MD simulation of one million particles in the microscale. 0.5 μm CASE (4)Typical translocation event A 1.4V bias applied to membrane. 20 base-pair fragment of double stranded DNA placed in front of a nanopore. End of DNA nearest to the pore is pulled into the pore by its charged backbone (a,b) System reaches a meta-stable state (c) and translocation halts. Base-pairs start to split. Some freed nucleotides adhere to pore surface. Voltage increased momentarily to drive system out of metastable state. DNA exits pore. One of the bases holds firmly to the pore surface. After 50ns, most of DNA has left pore. Nine of twenty base pairs are split. Bubble nucleation on solid surfaces Maruyama, S, and Kimura, T., 2000, A Molecular Dynamics Simulation of a Bubble Nucleation on Solid Surface, Heat and Technology, Vol. 18, pp. 69-73. Molecular transport in droplets Maruyama, S., Matsumoto, S., and Ogita, A., 1994, Surface Phenomena of Molecular Clusters by Molecular Dynamics Method, Thermal Science and Engineering, Vol. 2, No. 1. Full View Sliced View Void View 参考书目 D. C. Rapaport. The Art of Molecular Dyna-mics Simulation. LAMMPS 开源的MD模拟软件版本 Fortran77＋MPI Fortran90＋MPI C++＋MPI 可单机运行，也可并行计算可以模拟气体、液体、固体 Samples MD Program crystal.f90 生成粒子生成数据文件 md1.f90 MD模拟 * * 气体与