天然气储存用的黑硅钙石：巨正则Monte Carlo研究
Schwarzites for Natural Gas Storage: A Grand-Canonical Monte Carlo Study
摘要：
由于在不久的将来合成的可能性，称为Schwarzites的3D多孔碳基结构最近已成为重新关注的主题。这些结构表现出负曲率拓扑结构，具有可调的多孔尺寸和形状，这使它们成为CO2捕获，气体储存和分离等应用的天然候选者。然而，这些材料的吸附性能尚未得到充分研究。基于这一动机，我们进行了巨正则蒙特卡罗模拟来研究小分子如CO2、CO、CH 4、N2和H2在一系列Schwarzites结构中的吸附。在这里，我们提出了我们的初步结果，天然气吸附能力与宾主相互作用强度的分析。研究结果表明，P7 par、P8 bal和IWPg是最有前途的碳纤维结构，具有很高的CO2和CH 4吸附容量，且在室温下饱和压力较低（<1bar）。P688由于其异常高的H2吸附焓值（-19kJ/mol）而对H2储存感兴趣。
英文摘要：
The 3D porous carbon-based structures called Schwarzites have been recently a subject of renewed interest due to the possibility of being synthesized in the near future. These structures exhibit negatively curvature topologies with tuneable porous sizes and shapes, which make them natural candidates for applications such as CO2 capture, gas storage and separation. Nevertheless, the adsorption properties of these materials have not been fully investigated. Following this motivation, we have carried out Grand-Canonical Monte Carlo simulations to study the adsorption of small molecules such as CO2, CO, CH4, N2 and H2, in a series of Schwarzites structures. Here, we present our preliminary results on natural gas adsorptive capacity in association with analyses of the guest-host interaction strengths. Our results show that Schwarzites P7par, P8bal and IWPg are the most promising structures with very high CO2 and CH4 adsorption capacity and low saturation pressure (<1bar) at ambient temperature. The P688 is interesting for H2 storage due to its exceptional high H2 adsorption enthalpy value of -19kJ/mol.
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