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预测通过耐硫二元合金膜的气流
Preeti Kamakoti1, Bryan D Morreale, Michael V Ciocco
1U.S. Department of Energy National Energy Technology Laboratory, Pittsburgh, PA 15236, USA.
Science (New York, N.Y.)
|February 1, 2005
概括
计算建模准确地预测了合金膜中的气流量用于净化. 铜合金显示出对高性能,耐硫的分离膜的承诺.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 金属膜对于净化至关重要,需要高流量,选择性和耐用性.
- 纯金属膜如具有局限性;合金提供了改进的途径.
- 硫中毒是净化膜的一个重大挑战.
研究的目的:
- 开发和验证用于预测二元合金膜中的流量的计算方法.
- 为了研究铜合金在分离应用中的行为.
- 评估合金膜抵抗硫中毒的潜力.
主要方法:
- 使用ab initio计算和粗粒度建模来预测流.
- 分析流作为合金组成,温度和压力的函数.
- 在高温下使用厚薄膜进行实验验证.
主要成果:
- 计算方法准确地预测了通过铜合金膜的气流.
- 铜合金表现出由晶体结构 (FCC和BCC) 影响的复杂行为.
- 实验结果证实了计算预测,并证明了对硫中毒的抵抗力.
结论:
- 初始和粗粒度建模为设计合金膜提供了一种可靠的,无实验的方法.
- 铜合金是稳健高效净化的有希望的候选者.
- 合金设计是克服纯金属膜在恶劣环境中的局限性的关键.
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