物理化学学报2012，Vol.28Issue(7)：1691-1700,10.DOI:10.3866/PKU.WHXB201205032
超临界水中碳酸钠团簇成核与生长分子动力学模拟
Nucleation and Growth of Na2CO3 Clusters in Supercritical Water Using Molecular Dynamics Simulation
摘要
Abstract
The nucleation and growth of Na2CO3 particles in supercdtical water were investigated using molecular dynamics simulation.The clustering process of Na2CO3 was studied for 1 ns at a series of state points,across temperature and pressure ranges of 700 to 1100 K and 23 to 30 MPa,respectively.The binding energy and radial distribution function analysis showed that the electrostatic interaction was the main factor affecting the whole Na2CO3 nucleation process.Under supercritical conditions,the electrostatic interaction of water molecules with Na+ and CO2-3 ions rapidly decreased,allowing Na+ and CO2-3 ions to readily collide with each other to form small Na2CO3 clusters.During the initial Na2CO3 nucleation process,all the single-ion collisions were complete within 50 ps and the ionic collision rates appeared to be of the order of 1030cm-3·s-1.Furthermore,the effect of temperature was found to be more important than that of the pressure at the nucleation stage and a higher temperature led to an enhanced collision rate and the formation of more initial Na2CO3 particles.The further growth of the Na2CO3 particles was more dependent on the pressure.关键词
超临界水/碳酸钠/结合能/碰撞速率/分子动力学Key words
Supercritical water/Sodium carbonate/Binding energy/Collision rate/Molecular dynamics分类
化学化工引用本文复制引用
张金利,何正华,韩优,李韡,武江洁星,甘中学,谷俊杰..超临界水中碳酸钠团簇成核与生长分子动力学模拟[J].物理化学学报,2012,28(7):1691-1700,10.基金项目
The project was supported by the National High-Tech Research and Development Program of China (863) (2011AA05A201), National Natural Science Foundation of China (21106094, 20836005), and National Key Basic Research Program of China (973) (2010CB736202).国家高技术研究发展计划项目(863)(2011AA05A201),国家自然科学基金(21106094,20836005)和国家重点基础研究发展规划项目(973)(2010CB736202)资助 （863）
