Dipartimento di Scienza e Innovazione Tecnologica (DISIT), Centro Interdisciplinare Nano-SiSTeMI, Università del Piemonte Orientale, via T. Michel 11, I-15100, Alessandria, Italy.
Langmuir. 2012 Oct 9;28(40):14405-14. doi: 10.1021/la302195m. Epub 2012 Sep 24.
The adsorption isotherms of methane in four micro- and mesoporous materials, based on the diamond structure with (poly)phenyl chains inserted in all the C-C bonds, have been simulated with Grand Canonical Monte Carlo technique. The pressure range was extended above 250 bar and the isotherms were computed at 298, 313, and 353 K, to explore the potentiality of these materials for automotive applications, increasing the capacity of high-pressure tanks or storing a comparable amount of gas at much lower pressure. The force field employed in the simulations was optimized to fit the correct behavior of the free gas in all the pressure range and to reproduce the methane-phenyl interactions computed at high quantum mechanical level (post Hartree-Fock). All the examined materials showed a high affinity for methane, ensuring a larger storage of gas than simple compression in all the conditions: two samples exceeded the target proposed by U.S. Department of Energy for methane storage in low-pressure fuel tanks (180 cm(3) (STP)/cm(3) at 35 bar and room temperature).
采用巨正则蒙特卡罗技术模拟了基于金刚石结构且所有 C-C 键均插入（多）苯基链的四种微孔和介孔材料中甲烷的吸附等温线。压力范围扩展到 250 bar 以上，并在 298、313 和 353 K 下计算了等温线，以探索这些材料在汽车应用中的潜力，从而增加高压罐的容量或在低得多的压力下储存相当数量的气体。模拟中使用的力场经过优化，以适应自由气体在整个压力范围内的正确行为，并再现在高量子力学水平（后 Hartree-Fock）计算出的甲烷-苯基相互作用。所有研究的材料对甲烷都表现出很强的亲和力，确保在所有条件下都能储存更多的气体，而不仅仅是简单的压缩：有两个样品超过了美国能源部提出的在低压燃料箱中储存甲烷的目标（35 bar 和室温下为 180 cm3(STP)/cm3）。
