预测一个替代的高压路径,以聚合物二氧化碳作为一个转移稳定的能量材料
Reetam Paul1, Jonathan C Crowhurst1, Stanimir A Bonev2
1Lawrence Livermore National Laboratory, Livermore, CA, USA.
Communications chemistry
|December 10, 2025
概括
研究人员发现,压缩一氧化碳和氧气混合物,而不是二氧化碳,在较低的压力下形成一个新的,稳定的聚合物. 这种充满能量的材料在环境条件下可能是可回收的,进步了高压材料科学.
科学领域:
- 高压物理学的高压物理
- 材料科学是一种材料科学.
- 计算化学是一种计算化学.
背景情况:
- 在环境条件下可回收材料的合成是高压物理学的一个主要挑战.
- 之前的研究重点是二氧化碳的转化,只有在极端条件和低温下才能产生转移稳定的聚合物.
研究的目的:
- 在压缩下研究一氧化碳和氧 (CO+O2) 混合物的聚合.
- 确定具有增强的转移稳定性和环境回收潜力的新聚合物材料.
主要方法:
- 使用ab initio计算来模拟CO+O2混合物的压缩.
- 该研究预测了相位过渡和聚合起始压力.
主要成果:
- 与CO2 (~118 GPa) 相比,CO+O2混合物的压缩会在显著较低的初始压力 (~7 GPa) 启动C聚合.
- 预测了一个具有增强转移稳定的新型聚合物阶段.
- 由此产生的密度相被确定为能量材料,有可能在环境条件下回收.
结论:
- 对CO+O2混合物的异热压缩为新型聚合物材料提供了比CO2更容易获得的途径.
- 预测的高能聚合物代表了高压材料合成和回收领域的重大进步.
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