？ XI J H, HE M C, LIN C Y. Adsorption of Sb(Ⅲ) on surface of montmorillonite, kaolin and goethite: influence of pH and ion strength [J]. Environ Sci, 2009, 28(1): 54–57. [2]？ LIU Z Y, ZHANG Y Z, ZHANG X Y. Thermodynamic behavior of porphyrins vanadium adsorption in modified kaolin [J]. J Chin Univ Pet, 2010, 34(1): 144–148. [3]？ DAI W, SHUI Z H, LI K. First-principle investigations of CaO(1 0 0) surface and adsorption of H2O on CaO(1 0 0)[J]. Comput Theor Chem, 2011, 967(1): 185–190. [4]？ LIU X D, LU X C, HOU Q F, YANG K. Monte Carlo study of argon adsorption energy on goethite (0 1 0) facet [J]. Colloids Surf A, 2006, 281: 51–57. [5]？ ZALC J M, REYES S C, IGLESIA E. Monte-Carlo simulations of surface and gas phase diffusion in complex porous structures [J]. Chem Eng Sci, 2003, 58: 4605–4617. [6]？ CHENG H M, HUANG C Z, LIU H L, ZOU B. Monte Carlo simulation of microstructure evolution in nano-composite ceramic tool materials [J]. Comput Mater Sci, 2009, 47: 326–331. [7]？ DAI W, SHUI Z H. Study on molecular simulation of modified tricalcium silicate doped CuO [J]. Inf Int Interdiscip J, 2011, 14(3): 681– 686. [8]？ YANG N R, YUE W H. The Handbook of Inorganic Metalloid Materials Atlas [M]. Wuhan : Wuhan University of Technology Press, 2000: 45. [9]？ CHEN Z L, XU W R, TANG L D. Theory and Practice on Molecule Modeling [M]. Beijing : Beijing Industry Press, 2007: 167–177. [10]？ CONNOLLY M L. Computation of molecule volume [J]. J Am Chem Soc, 1985, 107: 1118–1124. [11]？ KRUSE J, KAN ZOW J, RATZKE K, et al. Free volume in polyimides: positron annihilation experiments and molecule modeling [J]. Macromolecules, 2005, 38: 9638–9643. [12]？ DING J, HU Y K, YANG X X. Monte Carlo modeling of adsorption of water in ZSM-5 molecular sieve [J]. J Chem Ind , 2008, 59(9): 2276– 2282. [13]？ OLSON D H, HAAG W O, BORG HARD W S. Use of water as a probe of zeolitic properties: interact ion of water with HZSM-5 [J]. Microporous Mesoporous Mater, 2000, 35/36: 435–446.
