Horsch Martin, Vrabec Jadran, Bernreuther Martin, Grottel Sebastian, Reina Guido, Wix Andrea, Schaber Karlheinz, Hasse Hans
Institute of Thermodynamics and Thermal Process Engineering, Universität Stuttgart, Pfaffenwaldring 9, 70550 Stuttgart, Germany.
J Chem Phys. 2008 Apr 28;128(16):164510. doi: 10.1063/1.2907849.
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a 10(6) particles were conducted with a massively parallel MD program. This leads to reliable statistics and makes nucleation rates down to the order of 10(30) m(-3) s(-1) accessible to the direct simulation approach. Simulation results are compared to the classical nucleation theory (CNT) as well as the modification of Laaksonen, Ford, and Kulmala (LFK) which introduces a size dependence of the specific surface energy. CNT describes the nucleation of ethane and carbon dioxide excellently over the entire studied temperature range, whereas LFK provides a better approach to methane at low temperatures.
分子动力学（MD）模拟被应用于甲烷、乙烷和二氧化碳过饱和蒸汽的冷凝过程。使用大规模并行MD程序对包含多达10⁶个粒子的系统进行了模拟。这产生了可靠的统计数据，并使直接模拟方法能够获取低至10³⁰ m⁻³ s⁻¹量级的成核速率。将模拟结果与经典成核理论（CNT）以及拉科索宁、福特和库尔马拉（LFK）的修正理论进行了比较，后者引入了比表面能的尺寸依赖性。CNT在整个研究温度范围内都能很好地描述乙烷和二氧化碳的成核过程，而LFK在低温下对甲烷提供了更好的描述方法。
