摘要
采用Materials Studio7.0软件对伊利石进行分子建模,利用Sorption模块,选取分子位能模型,运用蒙特卡洛、分子力学等方法,对伊利石水化机理在微观层级进行计算模拟,分析研究发现:伊利石遇水膨胀特性不明显,在超晶胞测试中确定其吸附极限为19个水分子;伊利石晶胞层间水作用力以非键能范德华力为主,受晶胞类同质替代作用的影响,其1M-CV多型中范德华力变化更大;在超晶胞吸附水分子小于3个时,层间距减小,之后呈幂函数上升;在近饱和时(含水量超过79%),有不超过20%的水分子以结合水形式存在。层间距变化和能量变化受类同质替代作用影响,表现为相比于1M-cv构型,1M-tv构型的吸水膨胀更为迅速。
The study built the molecular model of illite in Materials Studio 7.0 , with the Sorption module, select molecular potential energy model, and use the Monte Carlo theory, molecular mechanics and universal file format, make calculation and simulation about the hydration mechanism of illite at the micro level. The results have shown that： illite expansion characteristics under tile influence of water is not obvious and adsorption limit of structure is 19 H20 in supercell simulation experiments. Effort of H20 at Illite crystal cell interlayer is given pri- ority to the van der Waals force and that belong to non-bond energy. Because the Class homogeneity alternative role effects, van der Waals force takes a larger changes for 1M-cv illite; when the supercell adsorbs less than three H20 molecules, its layer spacing decreases. After that it rises followed a power function; At nearly saturated （water content more than 79%）, there are no more than 20% of the H^O molecules exist as water of hydration, and layer spacing and energy changes influenced by class homogeneity alternative role, as compared to 1M-cv config- uration, 1M-tv configuration will swell more quickly.
出处
《煤炭科技》
2017年第3期16-22,共7页
Coal Science & Technology Magazine
基金
国家重点研发计划专项资助(2016YFC0600901)
国家自然科学基金项目(51574224)
江苏省自然科学基金项目(BK20141130)
中央高校基本科研业务费专项资金(2014QNB27)
关键词
伊利石
水化机理
膨胀特性
分子模拟
illite
hydration mechanism
water absorption behavior
molecular simulation
