综述了计算机模拟中的分子力学、Monte Carlo和分子动力学模拟方法及其在蒙皂石层间结构中的应用进展,涉及粘土-水-离子体系的位能函数、粘土的水化和层间结构、热力学性质、物理机械性质和柱撑蒙脱石等各个方面.指出分子模拟对蒙皂石层间分子行为的基础研究将发挥重要作用.
参考文献
| [1] | 潘兆橹;万朴.应用矿物学[M].武汉:武汉工业大学出版社,1993 |
| [2] | 李以圭,刘金晨.分子模拟与化学工程[J].现代化工,2001(07):10-13,15. |
| [3] | Frenkel;Smit.分子模拟--从算法到应用[M].北京:化学工业出版社,2002 |
| [4] | Leach A R.Molecule Modelling[M].北京:世界图书出版公司,1996 |
| [5] | 王建国,秦张峰,郭向云.计算机模拟在分子筛研究中的应用[J].燃料化学学报,1999(z1):149-157. |
| [6] | Alder B J;Wainwright T E .Studies in Molecular Dynamics. I:general method[J].Journal of Chemical Physics,1959,31(02):459-466. |
| [7] | 周健;陆小华;王延儒 等.液体水的分子动力学模拟[J].南京工业大学学报(自然科学版),1998,20(03):1-5. |
| [8] | Berendsen H;Grigera J;Straatsma T .The missing term in effective pair potentials[J].Journal of Physical Chemistry,1987,91:6269-6271. |
| [9] | Jorgensen W L;Chandrasekhar J;Madura J D et al.Comparison of simple potential functions for simulating liquid water[J].Journal of Chemical Physics,1983,79:926-935. |
| [10] | Matsuoka O;Clementi E;Yoshimine M .CI study of the water dimer potential surface[J].Journal of Chemical Physics,1976,64:1351-1361. |
| [11] | Boek E S;Coveney P V;Skipper N T .Molecular modeling of clay hydration: a study of hysteresis loops in the swelling curves of sodium montmorillonites[J].Langmuir,1995,11:4629-4631. |
| [12] | E. S. Boek;P. V. Coveney;N. T. Skipper .Monte Carlo Molecular Modeling Studies of Hydrated Li-, Na-, and K-Smectites: Understanding the Role of Potassium as a Clay Swelling Inhibitor[J].Journal of the American Chemical Society,1995(50):12608-12617. |
| [13] | Chou Chang Fang-Ru;Skipper N T;Sposito G .Computer simulation of interlayer molecular structure in sodium montmorillonite hydrates[J].Langmuir,1995,11:2734-2741. |
| [14] | Chang FRC.;Sposito G.;Skipper NT. .Monte Carlo and molecular dynamics simulations of electrical double-layer structure in potassium-montmorillonite hydrates[J].Langmuir: The ACS Journal of Surfaces and Colloids,1998(5):1201-1207. |
| [15] | Chang FRC.;Sposito G.;Skipper NT. .MONTE CARLO AND MOLECULAR DYNAMICS SIMULATIONS OF INTERFACIAL STRUCTURE IN LITHIUM-MONTMORILLONITE HYDRATES[J].Langmuir: The ACS Journal of Surfaces and Colloids,1997(7):2074-2082. |
| [16] | Smith DE. .Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite[J].Langmuir: The ACS Journal of Surfaces and Colloids,1998(20):5959-5967. |
| [17] | Young D A;Smith D E .Simulation of clay mineral swelling and hydration:dependence upon interlayer ion size and charge[J].Journal of Physical Chemistry B,2000,104:9163-9170. |
| [18] | Sutton R;Sposito G .Molecular simulation of interlayer structrue and dynamics in 12. 4 A Cs-smectite hydrates[J].Journal of Colloid and Interface Science,2001,237:174-184. |
| [19] | V. Marry;P. Turq;T. Cartailler;D. Levesque .Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite[J].The Journal of Chemical Physics,2002(7):3454-3463. |
| [20] | Marry V;Turq P .Microscopic simulations of interlayer structure and dynamics in bihydrated heteroionic montmorillonites[J].Journal of Physical Chemistry B,2003,107:1832-1839. |
| [21] | Grabowska-Olszewska B.Modelling physical properties of mixtures of clays: example of a two-component mixture of kaolinite and montmorillonite[J].Applied Clay Sicence,2003 |
| [22] | Sato H;Yamagishi A;Kawamura K .Molecular simulation for flexibility of a single clay layer[J].Journal of Physical Chemistry B,2001,105:7990-7997. |
| [23] | Posfsil M;Capkova P;Mrrinsks D et al.Structrue analysis of montmorillonite intercalated with cetylpyridinium and cetyltrimethylammonium: molecular simulations and XRD analysis[J].Journal of Colloid and Interface Science,2001,236:127-131. |
| [24] | M.Pospisil;P.Capkova;Z.Weiss;J.Simonik .Intercalation of Octadecylamine into Montmorillonite: Molecular Simulations and XRD Analysis[J].Journal of Colloid and Interface Science,2002(1):126-132. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%