The distribution of Fe and the adsorption of NH3 in H-[Fe]MOR （mordenite） were investigated using dispersion corrected density functional theory （DFT-D2）.Based on the results,it can be found that the most favorable site for the distribution of Fe is T1O6,followed by T2O5,T4O2 and T3O1,and energy differences for Fe in different T sites are less than 0.09 eV,indicating that Fe atoms may distribute in all kinds of T sites in MOR.In addition,the adsorption energies for NH3 at each crystallographic position of H-[Fe]MOR were also determined.Finally,it can be concluded that the Br（o）nsted acid site at T2O5 is stronger than the other acid sites,and the adsorption of NH3 on Br（o）nsted acid sites is more stable than on Lewis acid sites.
The impact of N-and X（X=S,Se,Te）-codoping on electronic properties of anatase TiO2 has been systematically investigated using density functional theory （DFT）.The optimized geometry shows that there is large lattice expansion for the codoped anatase TiO2 due to large atomic radius of the codoped atom.The calculated substitution energies indicate that incorporation of X（X =S,Se,Te） into N-doped bulk TiO2 can not promote synergistic effect on N after substituting for Ti,whcreas it is bctter after substituting for O.According to the total density of states （DOS） and corresponding partial DOS （PDOS）,it can be seen that substituting X（X =S,Se,Te） for O,N 2p orbital is strongly hybridized with impurity states （S 3p,Se 4p,Te 5p）.After substituting X（X=S,Se,Te） for Ti,conduction band is mainly dominated by Ti 3d orbit and S 3p （Se 4p or Te 5p）-N 2p-Ti 3d hybridized states are formed.Based on Bader analysis,it can be indicated that the electron transfer is from N to X（X=S,Se,Te） if substituting X（X=S,Se,Te） for O,but it is opposite if substitute X（X=S,Se,Te） for Ti.
利用Material Studio 4.3中的颗粒耗散动力学(DPD)方法对可用于乳化炸药的不同结构Gemini表面活性剂在水中的聚集体形态进行了模拟。模拟结果表明:联接基的结构对Gemini表面活性剂聚集体形态影响较大。随着表面活性剂浓度的增加,聚集体由球形向棒状再向层状转变;随疏水链长度增加,容易形成大而致密的胶束。联接基的结构对Gemini表面活性剂聚集体形态影响较大。当疏水链较短时,两聚Gemini表面活性剂形成球形胶束的能力高于三聚Gemini表面活性剂;当疏水链较长时,三聚Gemini表面活性剂更易形成棒状胶束,具有更高的形成大胶团的能力。
