Browsing by Author "Lu, Xiancai"

Browsing by Author "Lu, Xiancai"

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  • Clays and Clay Minerals, Vol. 55, No. 6, 554–564, 2007. 
    Liu, Xiandong; Lu, Xiancai; Zhou, Huiqun; Xu, Shijin (The Clay Minerals SocietyThe Clay Minerals Society, 2007)
    The structure and dynamics of alkylammonium-intercalated smectites were simulated using molecular dynamics employing the clayff-CVFF force field, the reliability of which was firstly validated for these systems. The layering ...
  • Clays and Clay Minerals, Vol. 58, No. 1, 89–96, 2010. 
    Liu, Xiandong; Meijer, Evert Jan; Lu, Xiancai; Wang, Rucheng (The Clay Minerals SocietyThe Clay Minerals Society, 2010)
    In order to identify the influences imposed by Fe substitution, density functional theory-based Car-Parrinello molecular dynamics simulations were employed to study both oxidized and reduced Febearing smectites. The following ...
  • Clays and Clay Minerals, Vol. 60, No. 4, 341–347, 2012. 
    Liu, Xiandong; Meijer, Evert Jan; Lu, Xiancai; Wang, Rucheng (The Clay Minerals SocietyThe Clay Minerals Society, 2012)
    Using first-principles molecular-dynamics simulations, probable inner-sphere complexes of Fe2+ adsorbed on the edge surfaces of clay minerals were investigated. Ferrous ions are important reductants in natural processes ...