摘要
结合油酸钠溶液化学计算、硫酸钙晶须晶面衍射和分子动力学模拟,研究了硫酸钙晶须不同晶面的结构、油酸钠在不同晶面的吸附和硫酸钙晶须的晶面生长。结果表明:硫酸钙晶须晶面中,钙原子与氧原子、氢原子规律分布在(200)晶面和(400)晶面表面;与其它晶面相比,油酸钠与(200)晶面和(400)晶面的作用能较小,吸附构型稳定;(200)晶面和(400)晶面上油酸根与钙离子之间的距离分别为0.239 nm和0.237 nm,小于作用后的油酸根与钠离子之间的距离,得出钙原子是油酸根在晶须晶面作用的活性位点。油酸钠的选择性吸附阻止了(200)晶面和(400)晶面的生长,晶面生长速率的差异使得晶须沿c轴择优生长。
The crystal structure of calcium sulphate whiskers and adsorption of sodium oleate on crystal faces were investigated through methods of solution chemistry calculation, X-ray diffraction analysis and molecular dynamics simulation. Furthermore, the growth of crystal faces was explored in presence of sodium oleate. Results showed that calcium, oxygen and hydrogen atoms were primarily distributed on crystal faces of （200） and （400）. Interaction energies between sodium oleate and faces of （200） and （400） were much smaller than those of other faces. Distances between oleic acid and calcium on crystal faces of （200） and （400） were 0.269 nm and 0.237 nm, respectively, which were smaller than those between oleic acid and sodium. It could reasonably deduce that calcium was the active site of crystal faces. The selective adsorption of sodium oleate prevented growths of （200） face and （400） face. Differences in growth rate of crystal faces made whiskers grow along c-axis.
出处
《无机材料学报》
SCIE
EI
CAS
CSCD
北大核心
2016年第11期1184-1190,共7页
Journal of Inorganic Materials
基金
国家自然科学基金(51574061
50502011)
中央高校基本科研业务费专项(N150106004)~~
关键词
硫酸钙晶须
晶面
分子动力学
径向分布函数
calcium sulphate whiskers
crystal face
molecular dynamics simulation
radial distribution function
