• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >A Monte Carlo algorithm for computing spin echo small angle neutronscattering correlation functions in real space: Hard sphere liquids
【24h】

A Monte Carlo algorithm for computing spin echo small angle neutronscattering correlation functions in real space: Hard sphere liquids

机译：用于计算真实空间中自旋回波小角中子散射相关函数的蒙特卡洛算法：硬球液体

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A Monte Carlo algorithm is developed to compute the autocorrelation function of liquids and thecorresponding spatial correlation function from spin echo small angle neutron scattering (SESANS)spectra. The accuracy of the simulation algorithm is tested with isolated hard spheres and singledumbbells consisting of two hard spheres separated by a given distance. The simulation resultsaccurately reproduce the exact expressions of these two models. To further test the algorithm formany-body systems, two liquid models are considered including hard sphere fluids and hard sphereswith an attractive tail. The many-particle Monte Carlo simulation is carried out to obtain theensemble average of these correlation functions. Meanwhile, the Percus–Yevic (PY) integralequation theory is resorted to compute the autocorrelation function and SESANS spatial correlationfunction for a density that the PY theory is reasonably applicable. The agreement betweensimulation and theory indicates that the algorithm is quite robust and can be extended to morecomplex fluids in the future. Furthermore, we find that the SESANS spatial correlation function ishighly sensitive to the interaction potential between particles, which may serve as a useful tool toexplore particle interactions in a liquid.
机译：建立了蒙特卡罗算法，利用自旋回波小角中子散射（SESANS）光谱计算液体的自相关函数和相应的空间相关函数。使用隔离的硬球和由两个以给定距离隔开的硬球组成的单哑铃来测试仿真算法的准确性。仿真结果准确地再现了这两个模型的精确表达式。为了进一步测试任何体系统的算法，考虑了两个液体模型，包括硬球体流体和带有吸引尾巴的硬球体。进行多粒子蒙特卡洛模拟以获得这些相关函数的综合平均值。同时，采用Percus-Yevic（PY）积分方程理论来计算自相关函数和SESANS空间相关函数，以求PY理论可合理地适用的密度。仿真与理论之间的一致性表明，该算法非常健壮，将来可以扩展到更复杂的流体。此外，我们发现SESANS空间相关函数对粒子之间的相互作用势高度敏感，这可能是探索液体中粒子相互作用的有用工具。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号