SLADS: a parallel code for direct simulations of scattering of large anisotropic dense nanoparticle systems

被引:10
作者
Chen, Sen [1 ]
E, Juncheng [1 ]
Luo, Sheng-Nian [1 ,2 ]
机构
[1] Peac Inst Multiscale Sci, Chengdu 610031, Sichuan, Peoples R China
[2] Southwest Jiaotong Univ, Minist Educ, Key Lab Adv Technol Mat, Chengdu 610031, Sichuan, Peoples R China
来源
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2017年 / 50卷
关键词
small-angle X-ray scattering; SAXS; direct simulation; anisotropy; nanoparticle systems; computer programs; X-RAY-SCATTERING; SMALL-ANGLE SCATTERING; MONTE-CARLO SIMULATIONS; SAXS; SUPERLATTICE; PARTICLES; POLYMERS; CRYSTALLIZATION; PROFILES; PHASE;
D O I
10.1107/S1600576717004162
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
SLADS (http://www.pims.ac.cn/Resources.html), a parallel code for direct simulations of X-ray scattering of large anisotropic dense nanoparticle systems of arbitrary species and atomic configurations, is presented. Particles can be of arbitrary shapes and dispersities, and interactions between particles are considered. Parallelization is achieved in real space for the sake of memory limitation. The system sizes attempted are up to one billion atoms, and particle concentrations in dense systems up to 0.36. Anisotropy is explored in terms of superlattices. One-and two-dimensional small-angle scattering or diffraction patterns are obtained. SLADS is validated self-consistently or against cases with analytical solutions.
引用
收藏
页码:951 / 958
页数:8
相关论文
共 56 条
  • [1] Time-resolved small-angle X-ray scattering study of void fraction evolution in high-density polyethylene during stress unloading and strain recovery
    Addiego, Frederic
    Patlazhan, Stanislav
    Wang, Kui
    Andre, Stephane
    Bernstorff, Sigrid
    Ruch, David
    [J]. POLYMER INTERNATIONAL, 2015, 64 (11) : 1513 - 1521
  • [2] [Anonymous], 1987, Structure Analysis by Small-Angle X-Ray and Neutron Scattering
  • [3] Fullrmc, a rigid body reverse monte carlo modeling package enabled with machine learning and artificial intelligence
    Aoun, Bachir
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (12) : 1102 - 1111
  • [4] Characterization of Polymer-Silica Nanocomposite Particles with Core-Shell Morphologies using Monte Carlo Simulations and Small Angle X-ray Scattering
    Balmer, Jennifer A.
    Mykhaylyk, Oleksandr O.
    Schmid, Andreas
    Armes, Steven P.
    Fairclough, J. Patrick A.
    Ryan, Anthony J.
    [J]. LANGMUIR, 2011, 27 (13) : 8075 - 8089
  • [5] Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application
    Boldon, Lauren
    Laliberte, Fallon
    Liu, Li
    [J]. NANO REVIEWS & EXPERIMENTS, 2015, 6 (01):
  • [6] Characterizing Size and Porosity of Hollow Nanoparticles: SAXS, SANS, TEM, DLS, and Adsorption Isotherms Compared
    Chen, Zhi Hong
    Kim, Chanhoi
    Zeng, Xiang-bing
    Hwang, Sun Hye
    Jang, Jyongsik
    Ungar, Goran
    [J]. LANGMUIR, 2012, 28 (43) : 15350 - 15361
  • [7] HipGISAXS: a high-performance computing code for simulating grazing-incidence X-ray scattering data
    Chourou, Slim T.
    Sarje, Abhinav
    Li, Xiaoye S.
    Chan, Elaine R.
    Hexemer, Alexander
    [J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2013, 46 : 1781 - 1795
  • [8] Small-angle X-ray scattering of polymers
    Chu, B
    Hsiao, BS
    [J]. CHEMICAL REVIEWS, 2001, 101 (06) : 1727 - 1761
  • [9] A Computational Algorithm to Produce Virtual X-ray and Electron Diffraction Patterns from Atomistic Simulations
    Coleman, Shawn P.
    Sichani, Mehrdad M.
    Spearot, Douglas E.
    [J]. JOM, 2014, 66 (03) : 408 - 416
  • [10] Cser F, 2001, J APPL POLYM SCI, V80, P2300, DOI 10.1002/app.1335