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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Distinct Understanding of Constant-Volume/Variable-Pressure Experimental Method on CO2 Capture Using Graphtriyne Membrane through an Atomistic Approach
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Distinct Understanding of Constant-Volume/Variable-Pressure Experimental Method on CO2 Capture Using Graphtriyne Membrane through an Atomistic Approach

机译：通过原子方法将CO2捕获对CO2捕获的恒定体积/可变压力实验方法的独特理解

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摘要

In this research, the nonequilibrium thermodynamics of the gas permeation process based on the constant-volume/variable-pressure experimental method was explored with the novel algorithm using atomistic simulation. The hybrid force field and the in-house FORTRAN code were used in the proposed algorithm and the pressure was considered through the exerted spring force within the NVT ensemble. The graphtriyne layers were utilized as a porous membrane for the investigation of N-2 and CO2 permeation. Two parameters of free tendency and channel cross-sectional area (CCSA) were introduced to analyze the result of the simulation. The result of the simulation revealed that the effect of the CCSA on N-2 permeation decreases as the number of graphtriyne layers increases, whereas the CO2 permeation through the membrane is independent of the CCSA. Also, there is a distinct permeation behavior for CO2 and N-2 so that first CO2 is trapped within the graphtriyne layers and then permeation is started. In contrast, trapping of N-2 increases with increasing the number of graphtriyne layers in the permeation process. This trend originated from the higher free tendency of CO2 relative to N-2, which is confirmed by the time-dependent density parameter. Hence, it is possible to make the membrane permselective by adjusting the pressure and number of graphtriyne layers.
机译：在该研究中，利用原子模拟的新算法探讨了基于恒定体积/可变压力实验方法的气体渗透过程的非燃气渗透过程的非预测热力学。在所提出的算法中使用混合力场和内部FORTRAN代码，并且通过NVT集合内的施加的弹簧力考虑了压力。将石斑鱼层用作多孔膜，用于研究N-2和CO 2渗透。引入了两个自由趋势和通道横截面积（CCSA）的参数来分析模拟结果。模拟结果显示CCSA对N-2渗透的影响随着石斑酰基层的数量增加而降低，而通过膜的二氧化碳渗透是无关的。而且，CO2和N-2存在明显的渗透行为，使得第一CO 2被捕获在石墨杆菌层内，然后开始渗透。相反，随着渗透过程中的图形图层的数量增加，N-2的俘获增加。该趋势来自CO2相对于N-2的较高的自由趋势，其通过时间依赖性密度参数来确认。因此，可以通过调节石墨段层的压力和数量来制备膜渗滤性。

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