用蛮力分子动力学预测甲烷、乙烷和carbon dioxide过饱和蒸气中的均匀成核
Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics
摘要：
采用分子动力学（MD）方法模拟了甲烷、乙烷和二氧化碳过饱和蒸汽的冷凝过程。用大规模并行MD程序对具有多达一百万个粒子的系统进行了模拟。这导致了可靠的统计数据，并使成核速率下降到10^30/（m^3 s）的数量级，可用于直接模拟方法。将模拟结果与经典成核理论（CNT）以及Laaksonen、Ford和Kulmala（LFK）的理论进行比较，该理论引入了比表面能的尺寸依赖性。CNT在整个研究温度范围内出色地描述了乙烷和二氧化碳的成核，而LFK在低温下提供了更好的甲烷成核方法。
英文摘要：
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 million 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) accessible to the direct simulation approach. Simulation results are compared to the classical nucleation theory (CNT) as well as the theory 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
